LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 Created orthogonal box = (0 0 0) to (4.3088 2.48769 117.809) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74507 4.97537 6.09356 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 1 1 25 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) = 4.417 | 4.417 | 4.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -507.54872 -507.54872 2993.8544 -1944.2483 -1944.2483 12870.06 -507.54872 0 100 -507.93564 -507.93564 -19.968708 -21.857494 4.2932139 -42.341844 -507.93564 0 200 -507.93906 -507.93906 -8.0259711 -13.199713 6.8618789 -17.740079 -507.93906 0 300 -507.93942 -507.93942 -8.0191102 -6.1507143 -12.486005 -5.4206113 -507.93942 0 400 -507.93942 -507.93942 0.84960002 -0.63798443 7.2248654 -4.0380809 -507.93942 0 500 -508.4546 -508.4546 904.16547 -831.84977 1120.6315 2423.7147 -508.4546 0 600 -508.61881 -508.61881 354.1647 1059.2633 -4.3180269 7.548782 -508.61881 0 700 -508.65297 -508.65297 1238.9902 1309.63 2197.5561 209.78467 -508.65297 0 800 -508.66688 -508.66688 -205.56023 -214.54672 29.942784 -432.07674 -508.66688 0 900 -508.68185 -508.68185 -291.07777 -442.36297 -117.03478 -313.83556 -508.68185 0 1000 -508.68259 -508.68259 58.812009 60.935296 3.8185394 111.68219 -508.68259 0 1100 -508.6828 -508.6828 -30.812189 -0.76728669 -52.758576 -38.910704 -508.6828 0 1200 -508.68288 -508.68288 -65.37125 -50.197642 -85.318937 -60.597171 -508.68288 0 1300 -508.68289 -508.68289 -0.0047292463 0.15616027 -0.38858337 0.21823536 -508.68289 0 1400 -508.6829 -508.6829 -0.68565484 0.083643277 -1.0329792 -1.1076286 -508.6829 0 1500 -508.6829 -508.6829 0.12606348 1.0774766 -2.2057209 1.5064347 -508.6829 0 1600 -508.6829 -508.6829 -0.5344605 -0.28488807 -0.37401824 -0.94447517 -508.6829 0 1700 -508.6829 -508.6829 0.19037791 0.27387259 -0.054747356 0.35200849 -508.6829 0 1800 -508.6829 -508.6829 -0.0023354269 0.020196983 0.051491431 -0.078694695 -508.6829 0 1900 -508.6829 -508.6829 -0.00021039455 -0.00067597674 -0.0016686319 0.001713425 -508.6829 0 2000 -508.6829 -508.6829 -0.014980313 -0.039264756 0.0151929 -0.020869085 -508.6829 0 2100 -508.6829 -508.6829 -0.00010367574 0.00051291589 -0.0024417155 0.0016177724 -508.6829 0 2200 -508.6829 -508.6829 -9.267602e-06 8.1939022e-05 -2.5009649e-05 -8.4732179e-05 -508.6829 0 2300 -508.6829 -508.6829 2.2929937e-06 3.560533e-06 4.1000513e-06 -7.8160307e-07 -508.6829 0 2400 -508.6829 -508.6829 -3.5013648e-08 -4.449555e-08 -2.858733e-08 -3.1958063e-08 -508.6829 0 2500 -508.6829 -508.6829 3.2609955e-08 2.4030155e-08 4.7570783e-08 2.6228928e-08 -508.6829 0 2600 -508.6829 -508.6829 1.5048592e-09 -9.6290501e-09 -1.3588838e-08 2.7732466e-08 -508.6829 0 2700 -508.6829 -508.6829 -8.1000265e-09 -8.5397231e-09 -1.2936865e-08 -2.8234916e-09 -508.6829 0 2759 -508.6829 -508.6829 -4.5503028e-09 2.2704352e-09 -1.2726868e-08 -3.1944753e-09 -508.6829 0 Loop time of 5.85978 on 1 procs for 2759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.54871834 -508.682896489 -508.682896489 Force two-norm initial, final = 11.5076 1.1495e-11 Force max component initial, final = 10.1438 1.00546e-11 Final line search alpha, max atom move = 1 1.00546e-11 Iterations, force evaluations = 2759 5516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9189 | 4.9189 | 4.9189 | 0.0 | 83.94 Neigh | 0.47053 | 0.47053 | 0.47053 | 0.0 | 8.03 Comm | 0.13582 | 0.13582 | 0.13582 | 0.0 | 2.32 Output | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3339 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37102 ave 37102 max 37102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37102 Ave neighs/atom = 319.845 Neighbor list builds = 614 Dangerous builds = 345 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2759 -508.52597 -508.52597 317.8584 -4346.0212 4454.9131 844.68335 -508.52597 0 2800 -508.54318 -508.54318 -127.97002 -183.23009 -108.08638 -92.593588 -508.54318 0 2900 -508.54447 -508.54447 -60.743672 -102.63406 -73.129205 -6.4677477 -508.54447 0 3000 -508.54483 -508.54483 -38.366687 -65.258739 -83.805393 33.96407 -508.54483 0 3100 -508.54512 -508.54512 -27.828833 -50.48251 -53.548903 20.544914 -508.54512 0 3200 -508.54526 -508.54526 14.708614 46.742102 7.483039 -10.0993 -508.54526 0 3300 -508.54541 -508.54541 -22.400092 -35.148441 -29.463286 -2.5885505 -508.54541 0 3400 -508.54545 -508.54545 7.4442641 13.673794 12.316251 -3.6572534 -508.54545 0 3500 -508.54546 -508.54546 3.9436144 4.5304559 4.8573226 2.4430646 -508.54546 0 3600 -508.54547 -508.54547 -2.7740789 -3.2872726 -2.2874828 -2.7474813 -508.54547 0 3700 -508.54547 -508.54547 -1.712573 -1.2229595 -0.84474832 -3.0700113 -508.54547 0 3800 -508.54547 -508.54547 -1.1969399 -1.8128087 -0.45490349 -1.3231074 -508.54547 0 3900 -508.54547 -508.54547 0.074538058 -0.012125664 -0.0221351 0.25787494 -508.54547 0 4000 -508.54547 -508.54547 0.18068831 0.22212725 0.14024813 0.17968955 -508.54547 0 4100 -508.54547 -508.54547 -0.064386492 -0.076355766 0.017291485 -0.13409519 -508.54547 0 4200 -508.54547 -508.54547 -0.026847739 -0.020796444 0.077424346 -0.13717112 -508.54547 0 4300 -508.54547 -508.54547 -0.069338434 -0.071030253 -0.059081618 -0.077903431 -508.54547 0 4400 -508.54547 -508.54547 -0.0026320715 -0.0035843327 -0.00086501496 -0.0034468668 -508.54547 0 4500 -508.54547 -508.54547 -3.4145235e-05 -3.7696222e-05 -2.4498034e-05 -4.0241449e-05 -508.54547 0 4600 -508.54547 -508.54547 -0.00021497867 -0.00030471013 -5.9159864e-05 -0.00028106601 -508.54547 0 4700 -508.54547 -508.54547 -3.6913368e-06 -3.6422882e-06 -3.7032377e-06 -3.7284845e-06 -508.54547 0 4800 -508.54547 -508.54547 -2.7086135e-07 -2.4249282e-07 -6.4902295e-07 7.8931716e-08 -508.54547 0 4900 -508.54547 -508.54547 -8.7006216e-10 4.1304904e-09 -1.5623997e-08 8.8833199e-09 -508.54547 0 4993 -508.54547 -508.54547 -8.9683555e-09 7.5356268e-09 -9.4252077e-09 -2.5015486e-08 -508.54547 0 Loop time of 4.94203 on 1 procs for 2234 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.525969831 -508.54546797 -508.54546797 Force two-norm initial, final = 4.95577 2.80904e-11 Force max component initial, final = 3.51197 1.97182e-11 Final line search alpha, max atom move = 1 1.97182e-11 Iterations, force evaluations = 2234 4468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0661 | 4.0661 | 4.0661 | 0.0 | 82.28 Neigh | 0.48526 | 0.48526 | 0.48526 | 0.0 | 9.82 Comm | 0.11656 | 0.11656 | 0.11656 | 0.0 | 2.36 Output | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2736 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 633 Dangerous builds = 410 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4993 -508.54547 -508.54547 -9.030167e-09 7.5146475e-09 -9.3914155e-09 -2.5213733e-08 -508.54547 0 5000 -508.54547 -508.54547 2.043355e-08 -3.1796537e-08 7.2502837e-08 2.059435e-08 -508.54547 0 5013 -508.54547 -508.54547 1.3754931e-09 2.5517387e-09 2.1583437e-09 -5.8360297e-10 -508.54547 0 Loop time of 0.0383649 on 1 procs for 20 steps with 116 atoms 104.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.54546797 -508.54546797 -508.54546797 Force two-norm initial, final = 2.61739e-11 3.72346e-12 Force max component initial, final = 1.98812e-11 2.01206e-12 Final line search alpha, max atom move = 1 2.01206e-12 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03535 | 0.03535 | 0.03535 | 0.0 | 92.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 2.08 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.05 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.05 Other | | 0.002178 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5013 -508.52911 -508.52911 64.1202 -471.27514 544.23607 119.39966 -508.52911 0 5100 -508.52926 -508.52926 -0.20201966 -1.5608859 3.9656642 -3.0108372 -508.52926 0 5200 -508.52926 -508.52926 0.09245681 2.4250064 -2.3697558 0.22211977 -508.52926 0 5300 -508.52926 -508.52926 -0.88230029 -2.5934671 -0.85889833 0.80546457 -508.52926 0 5400 -508.52926 -508.52926 0.051308553 -0.083171812 0.1163513 0.12074617 -508.52926 0 5500 -508.52926 -508.52926 0.0090814912 0.013117585 0.0058093247 0.0083175639 -508.52926 0 5600 -508.52926 -508.52926 2.3820015e-05 -0.00014852278 2.37784e-05 0.00019620442 -508.52926 0 5700 -508.52926 -508.52926 2.4795188e-07 8.7483346e-07 8.4472139e-08 -2.1544996e-07 -508.52926 0 5800 -508.52926 -508.52926 -1.7968482e-09 9.2722585e-10 -2.1470628e-09 -4.1707077e-09 -508.52926 0 5804 -508.52926 -508.52926 -6.4980491e-09 -9.8244589e-09 -9.5918506e-09 -7.7837614e-11 -508.52926 0 Loop time of 1.58231 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 = -508.529110461 -508.529260187 -508.529260187 Force two-norm initial, final = 0.575984 1.17795e-11 Force max component initial, final = 0.429134 7.74892e-12 Final line search alpha, max atom move = 1 7.74892e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4476 | 1.4476 | 1.4476 | 0.0 | 91.49 Neigh | 0.0077887 | 0.0077887 | 0.0077887 | 0.0 | 0.49 Comm | 0.03087 | 0.03087 | 0.03087 | 0.0 | 1.95 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.05 Other | | 0.09493 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 11 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 : 5804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5804 -508.48249 -508.48249 153.12474 -417.33052 598.10685 278.59789 -508.48249 0 5900 -508.48274 -508.48274 3.5980858 2.139973 5.1673604 3.486924 -508.48274 0 6000 -508.48274 -508.48274 0.3794519 0.011532385 0.73228498 0.39453834 -508.48274 0 6100 -508.48274 -508.48274 0.061316684 -0.15508178 0.26734935 0.071682488 -508.48274 0 6200 -508.48274 -508.48274 -0.049628413 -0.044242989 -0.039315138 -0.065327111 -508.48274 0 6300 -508.48274 -508.48274 3.8038592e-08 -4.4392981e-06 5.1072839e-06 -5.5387012e-07 -508.48274 0 6400 -508.48274 -508.48274 9.0482939e-08 1.2862334e-07 2.150039e-08 1.2132509e-07 -508.48274 0 6500 -508.48274 -508.48274 -1.0805939e-09 -1.0108667e-09 -5.0394441e-10 -1.7269705e-09 -508.48274 0 6600 -508.48274 -508.48274 6.4176801e-09 5.7083703e-09 3.0136697e-09 1.0531e-08 -508.48274 0 6700 -508.48274 -508.48274 5.1227002e-10 -5.5240074e-10 1.6214464e-09 4.6776443e-10 -508.48274 0 6800 -508.48274 -508.48274 1.0419588e-09 9.0226711e-10 1.089166e-09 1.1344433e-09 -508.48274 0 6843 -508.48274 -508.48274 -6.0884897e-10 1.0514722e-09 8.7609128e-10 -3.7541104e-09 -508.48274 0 Loop time of 2.06108 on 1 procs for 1039 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.482488007 -508.482744038 -508.482744038 Force two-norm initial, final = 0.617358 3.73375e-12 Force max component initial, final = 0.471629 2.96028e-12 Final line search alpha, max atom move = 1 2.96028e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8738 | 1.8738 | 1.8738 | 0.0 | 90.91 Neigh | 0.021229 | 0.021229 | 0.021229 | 0.0 | 1.03 Comm | 0.041181 | 0.041181 | 0.041181 | 0.0 | 2.00 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.05 Other | | 0.1235 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6843 -508.41002 -508.41002 193.93434 -392.18895 627.56405 346.42793 -508.41002 0 6900 -508.41033 -508.41033 -0.26587171 -1.1032473 1.1369467 -0.83131458 -508.41033 0 7000 -508.41034 -508.41034 0.028970344 -0.26497867 0.62195915 -0.27006946 -508.41034 0 7100 -508.41034 -508.41034 -0.048097017 -0.25655593 0.12096991 -0.0087050286 -508.41034 0 7200 -508.41034 -508.41034 -4.2313831e-05 -0.0011086495 0.0014674016 -0.00048569356 -508.41034 0 7300 -508.41034 -508.41034 8.1175402e-06 3.6762266e-05 -1.4755064e-05 2.3454189e-06 -508.41034 0 7400 -508.41034 -508.41034 -1.44174e-09 2.3498739e-08 2.9066166e-09 -3.0730575e-08 -508.41034 0 7436 -508.41034 -508.41034 -5.376792e-08 -5.4990221e-08 -4.2778886e-08 -6.3534653e-08 -508.41034 0 Loop time of 1.22134 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.410018235 -508.410335409 -508.410335409 Force two-norm initial, final = 0.646562 7.57022e-11 Force max component initial, final = 0.494899 5.01045e-11 Final line search alpha, max atom move = 1 5.01045e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.097 | 1.097 | 1.097 | 0.0 | 89.82 Neigh | 0.026113 | 0.026113 | 0.026113 | 0.0 | 2.14 Comm | 0.024678 | 0.024678 | 0.024678 | 0.0 | 2.02 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.06 Other | | 0.0727 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 7436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7436 -508.31985 -508.31985 251.93559 -301.2796 613.68335 443.403 -508.31985 0 7500 -508.32034 -508.32034 -18.403705 -1.2898395 -14.331495 -39.589781 -508.32034 0 7600 -508.32035 -508.32035 0.13375738 -11.21343 7.421683 4.1930193 -508.32035 0 7700 -508.32035 -508.32035 0.051698658 -0.0045354705 0.13821568 0.021415768 -508.32035 0 7800 -508.32035 -508.32035 -0.0036167362 -0.022353587 0.0063991508 0.0051042274 -508.32035 0 7900 -508.32035 -508.32035 -9.6704059e-06 -0.0019059522 -0.0019174204 0.0037943613 -508.32035 0 8000 -508.32035 -508.32035 -2.6693738e-07 -1.2936353e-06 -1.510295e-05 1.5595773e-05 -508.32035 0 8100 -508.32035 -508.32035 9.6645712e-07 8.2075557e-08 3.1606378e-06 -3.4334205e-07 -508.32035 0 8173 -508.32035 -508.32035 -2.5422114e-09 -6.5131772e-09 1.7008366e-09 -2.8142935e-09 -508.32035 0 Loop time of 1.4861 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.319854972 -508.320352076 -508.320352076 Force two-norm initial, final = 0.64728 1.0138e-11 Force max component initial, final = 0.484006 5.13871e-12 Final line search alpha, max atom move = 1 5.13871e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3345 | 1.3345 | 1.3345 | 0.0 | 89.80 Neigh | 0.031726 | 0.031726 | 0.031726 | 0.0 | 2.13 Comm | 0.030356 | 0.030356 | 0.030356 | 0.0 | 2.04 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.06 Other | | 0.0885 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 8173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8173 -508.227 -508.227 372.97925 -61.082876 546.38636 633.63427 -508.227 0 8200 -508.22808 -508.22808 4.1719609 14.239315 -14.440564 12.717131 -508.22808 0 8300 -508.22821 -508.22821 -0.90740165 -0.72584109 -1.2453565 -0.75100738 -508.22821 0 8400 -508.22821 -508.22821 -1.3875371 -0.72740206 -1.7745769 -1.6606323 -508.22821 0 8500 -508.22821 -508.22821 -0.32824366 0.11914406 -1.5667593 0.46288427 -508.22821 0 8600 -508.22821 -508.22821 0.18672924 -0.010735097 -0.10446272 0.67538553 -508.22821 0 8700 -508.22821 -508.22821 0.03502641 0.091913909 -0.016821939 0.02998726 -508.22821 0 8800 -508.22821 -508.22821 5.5844459e-05 -0.00026474271 6.8556175e-05 0.00036371991 -508.22821 0 8900 -508.22821 -508.22821 6.6988189e-07 1.5730761e-06 5.9533231e-07 -1.5876278e-07 -508.22821 0 8939 -508.22821 -508.22821 7.7956489e-08 1.4232172e-07 -1.1242301e-06 1.2157778e-06 -508.22821 0 Loop time of 1.57904 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 = -508.227004115 -508.228209151 -508.228209151 Force two-norm initial, final = 0.67519 1.37421e-09 Force max component initial, final = 0.499818 9.59088e-10 Final line search alpha, max atom move = 1 9.59088e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4189 | 1.4189 | 1.4189 | 0.0 | 89.86 Neigh | 0.033324 | 0.033324 | 0.033324 | 0.0 | 2.11 Comm | 0.031952 | 0.031952 | 0.031952 | 0.0 | 2.02 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.05 Other | | 0.0939 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8939 -508.14989 -508.14989 396.78295 101.30642 426.03361 663.00882 -508.14989 0 9000 -508.15136 -508.15136 -14.113929 -17.547162 -7.3028706 -17.491754 -508.15136 0 9100 -508.15139 -508.15139 -0.5550069 1.279337 1.6996087 -4.6439664 -508.15139 0 9200 -508.15139 -508.15139 1.6082937 1.8328147 1.2788207 1.7132456 -508.15139 0 9300 -508.15139 -508.15139 0.070306449 0.31175139 0.18544383 -0.28627588 -508.15139 0 9400 -508.15139 -508.15139 0.071556264 0.15702435 -0.0021232547 0.0597677 -508.15139 0 9500 -508.15139 -508.15139 0.033691031 0.042729549 0.0017116509 0.056631893 -508.15139 0 9600 -508.15139 -508.15139 -0.00017585427 0.0046300147 -0.0065769928 0.0014194153 -508.15139 0 9700 -508.15139 -508.15139 -0.0019769647 -0.0012009165 -0.0029086381 -0.0018213394 -508.15139 0 9800 -508.15139 -508.15139 1.4523871e-09 -1.1783978e-08 1.0033006e-08 6.1081341e-09 -508.15139 0 9900 -508.15139 -508.15139 -1.4402065e-09 1.2082954e-09 -3.1061882e-09 -2.4227266e-09 -508.15139 0 9923 -508.15139 -508.15139 -1.0678679e-10 2.34049e-09 -3.3054612e-09 6.4461083e-10 -508.15139 0 Loop time of 2.02376 on 1 procs for 984 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.149885493 -508.151392838 -508.151392838 Force two-norm initial, final = 0.645036 3.48739e-12 Force max component initial, final = 0.523123 2.60864e-12 Final line search alpha, max atom move = 1 2.60864e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8177 | 1.8177 | 1.8177 | 0.0 | 89.82 Neigh | 0.043676 | 0.043676 | 0.043676 | 0.0 | 2.16 Comm | 0.041037 | 0.041037 | 0.041037 | 0.0 | 2.03 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.01 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.05 Other | | 0.1199 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9923 -508.09486 -508.09486 209.53715 -50.109833 266.24024 412.48103 -508.09486 0 10000 -508.0955 -508.0955 5.1257696 21.065713 -16.999315 11.310911 -508.0955 0 10100 -508.09551 -508.09551 -0.49880175 -2.7974552 -0.816232 2.1172819 -508.09551 0 10200 -508.09551 -508.09551 -0.56899617 -0.28685402 -0.83535458 -0.58477992 -508.09551 0 10300 -508.09551 -508.09551 -0.17259191 -0.18999295 -0.13023531 -0.19754747 -508.09551 0 10400 -508.09551 -508.09551 1.3433985e-06 -7.9194243e-06 -8.7924493e-07 1.2828865e-05 -508.09551 0 10500 -508.09551 -508.09551 9.9625591e-07 1.044339e-06 5.726067e-07 1.3718221e-06 -508.09551 0 10600 -508.09551 -508.09551 -4.9276005e-09 -2.035891e-09 -6.3676317e-09 -6.3792789e-09 -508.09551 0 10638 -508.09551 -508.09551 -2.5875454e-09 8.9363976e-10 9.6005607e-11 -8.7522817e-09 -508.09551 0 Loop time of 1.45531 on 1 procs for 715 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.094858968 -508.095506107 -508.095506107 Force two-norm initial, final = 0.401564 7.15754e-12 Force max component initial, final = 0.325549 6.90788e-12 Final line search alpha, max atom move = 1 6.90788e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3066 | 1.3066 | 1.3066 | 0.0 | 89.78 Neigh | 0.032951 | 0.032951 | 0.032951 | 0.0 | 2.26 Comm | 0.029457 | 0.029457 | 0.029457 | 0.0 | 2.02 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.05 Other | | 0.08539 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 10638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10638 -508.05904 -508.05904 42.371862 -148.31846 121.82382 153.61023 -508.05904 0 10700 -508.05914 -508.05914 4.7186848 3.0304558 8.5096841 2.6159145 -508.05914 0 10800 -508.05915 -508.05915 -0.015619877 0.49913892 -0.030623117 -0.51537543 -508.05915 0 10900 -508.05915 -508.05915 -0.0002237558 0.00068240004 -0.00033957387 -0.0010140936 -508.05915 0 11000 -508.05915 -508.05915 -5.0797193e-10 4.5797925e-06 -4.2803147e-06 -3.0100174e-07 -508.05915 0 11100 -508.05915 -508.05915 9.3316219e-09 1.7888531e-08 -1.9462247e-08 2.9568582e-08 -508.05915 0 11200 -508.05915 -508.05915 -8.3601459e-09 3.8317792e-09 -2.8043324e-08 -8.6889326e-10 -508.05915 0 11300 -508.05915 -508.05915 -1.0054224e-09 -9.283402e-10 -1.1932294e-09 -8.9469767e-10 -508.05915 0 11312 -508.05915 -508.05915 5.2864017e-09 2.6283669e-09 7.8997448e-09 5.3310934e-09 -508.05915 0 Loop time of 1.35864 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.059036756 -508.059146956 -508.059146956 Force two-norm initial, final = 0.197836 7.91436e-12 Force max component initial, final = 0.121257 6.23589e-12 Final line search alpha, max atom move = 1 6.23589e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2432 | 1.2432 | 1.2432 | 0.0 | 91.50 Neigh | 0.0067778 | 0.0067778 | 0.0067778 | 0.0 | 0.50 Comm | 0.026289 | 0.026289 | 0.026289 | 0.0 | 1.93 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.06 Other | | 0.08142 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11312 -508.04222 -508.04222 -37.568065 -77.815081 2.847159 -37.736273 -508.04222 0 11400 -508.04224 -508.04224 -2.1536627 -3.5071581 0.79289073 -3.7467207 -508.04224 0 11500 -508.04224 -508.04224 0.33454699 2.3269239 -1.4928367 0.16955379 -508.04224 0 11600 -508.04224 -508.04224 0.071117796 -1.1713307 0.46107232 0.92361181 -508.04224 0 11700 -508.04224 -508.04224 -0.002208157 -0.091382254 0.038038397 0.046719386 -508.04224 0 11800 -508.04224 -508.04224 -0.00097404979 0.0053958401 -0.010065634 0.0017476446 -508.04224 0 11900 -508.04224 -508.04224 -5.7377579e-06 -9.6445284e-06 -2.7177656e-05 1.960891e-05 -508.04224 0 12000 -508.04224 -508.04224 -1.6221387e-07 2.758029e-07 1.5234814e-06 -2.2859259e-06 -508.04224 0 12100 -508.04224 -508.04224 5.1309488e-09 4.5928757e-09 4.9167909e-09 5.8831797e-09 -508.04224 0 12105 -508.04224 -508.04224 -5.8098194e-09 -8.5645444e-09 -3.0934696e-09 -5.771444e-09 -508.04224 0 Loop time of 1.58374 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.042220104 -508.042244216 -508.042244216 Force two-norm initial, final = 0.0711375 1.04718e-11 Force max component initial, final = 0.0614285 6.76102e-12 Final line search alpha, max atom move = 1 6.76102e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4502 | 1.4502 | 1.4502 | 0.0 | 91.57 Neigh | 0.0067699 | 0.0067699 | 0.0067699 | 0.0 | 0.43 Comm | 0.030869 | 0.030869 | 0.030869 | 0.0 | 1.95 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.05 Other | | 0.09487 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12105 -508.04578 -508.04578 -121.51614 -44.621003 -120.31683 -199.61059 -508.04578 0 12200 -508.04606 -508.04606 8.6750312 14.359873 8.3223099 3.3429107 -508.04606 0 12300 -508.04606 -508.04606 -0.98268521 -2.1913121 1.0627712 -1.8195147 -508.04606 0 12400 -508.04606 -508.04606 -0.45803356 1.0905172 -1.470884 -0.99373386 -508.04606 0 12500 -508.04606 -508.04606 0.083232674 0.13927065 0.12987613 -0.019448754 -508.04606 0 12600 -508.04606 -508.04606 -0.086920853 -0.17498942 -0.15205447 0.066281332 -508.04606 0 12700 -508.04606 -508.04606 0.0056224212 0.0066453415 0.005221317 0.005000605 -508.04606 0 12800 -508.04606 -508.04606 -0.0011543044 -0.0010953791 -0.0013835104 -0.00098402364 -508.04606 0 12900 -508.04606 -508.04606 1.0704273e-07 2.8782044e-08 2.775545e-07 1.4791651e-08 -508.04606 0 12925 -508.04606 -508.04606 1.5389262e-08 3.538359e-08 -6.4360414e-08 7.514461e-08 -508.04606 0 Loop time of 1.70586 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 = -508.045783163 -508.046064487 -508.046064487 Force two-norm initial, final = 0.198953 8.43822e-11 Force max component initial, final = 0.157571 5.93165e-11 Final line search alpha, max atom move = 1 5.93165e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5377 | 1.5377 | 1.5377 | 0.0 | 90.14 Neigh | 0.030891 | 0.030891 | 0.030891 | 0.0 | 1.81 Comm | 0.034315 | 0.034315 | 0.034315 | 0.0 | 2.01 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.05 Other | | 0.1019 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 12925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12925 -508.07222 -508.07222 -251.51149 -134.29192 -269.12933 -351.11323 -508.07222 0 13000 -508.07308 -508.07308 12.685085 20.304806 -28.807387 46.557835 -508.07308 0 13100 -508.07312 -508.07312 -2.1655327 1.2165717 -6.2596483 -1.4535214 -508.07312 0 13200 -508.07312 -508.07312 -0.63446429 -2.0176541 1.5848329 -1.4705717 -508.07312 0 13300 -508.07312 -508.07312 0.0024987777 0.062810904 0.025196104 -0.080510675 -508.07312 0 13400 -508.07312 -508.07312 -0.06837039 -0.094334791 -0.071062423 -0.039713956 -508.07312 0 13500 -508.07312 -508.07312 -0.00063904385 0.00075236813 0.00037867632 -0.003048176 -508.07312 0 13600 -508.07312 -508.07312 -3.4413306e-06 -1.5023877e-05 -2.2828218e-05 2.7528103e-05 -508.07312 0 13700 -508.07312 -508.07312 1.1435279e-07 7.5832684e-08 1.3263389e-07 1.3459179e-07 -508.07312 0 13778 -508.07312 -508.07312 -1.5762059e-08 -1.1944367e-08 -1.730951e-09 -3.3610858e-08 -508.07312 0 Loop time of 1.77913 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 = -508.072217575 -508.073117018 -508.073117018 Force two-norm initial, final = 0.383818 2.88466e-11 Force max component initial, final = 0.277132 2.65266e-11 Final line search alpha, max atom move = 1 2.65266e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5822 | 1.5822 | 1.5822 | 0.0 | 88.93 Neigh | 0.055585 | 0.055585 | 0.055585 | 0.0 | 3.12 Comm | 0.036738 | 0.036738 | 0.036738 | 0.0 | 2.06 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.05 Other | | 0.1036 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37534 ave 37534 max 37534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37534 Ave neighs/atom = 323.569 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 : 13778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13778 -508.12127 -508.12127 -250.53743 -13.798766 -404.23448 -333.57906 -508.12127 0 13800 -508.12211 -508.12211 -12.150124 -16.927571 -16.319123 -3.2036769 -508.12211 0 13900 -508.12222 -508.12222 -10.066533 -21.833585 3.0790541 -11.445069 -508.12222 0 14000 -508.12223 -508.12223 -0.0056715908 -1.5537839 1.9359546 -0.39918541 -508.12223 0 14100 -508.12223 -508.12223 -0.1438801 0.006429022 -0.20184937 -0.23621996 -508.12223 0 14200 -508.12223 -508.12223 -7.5024057e-05 -0.0031394962 -0.0019123277 0.0048267517 -508.12223 0 14300 -508.12223 -508.12223 1.7244785e-06 1.6608412e-06 1.8004509e-06 1.7121434e-06 -508.12223 0 14400 -508.12223 -508.12223 1.2319204e-07 1.1545986e-07 3.8662351e-08 2.1545392e-07 -508.12223 0 14489 -508.12223 -508.12223 1.1665014e-09 4.4074708e-09 -3.1993969e-09 2.2914302e-09 -508.12223 0 Loop time of 1.5443 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.121269504 -508.122233652 -508.122233652 Force two-norm initial, final = 0.433738 5.15315e-12 Force max component initial, final = 0.318982 3.47706e-12 Final line search alpha, max atom move = 1 3.47706e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3463 | 1.3463 | 1.3463 | 0.0 | 87.18 Neigh | 0.075089 | 0.075089 | 0.075089 | 0.0 | 4.86 Comm | 0.033052 | 0.033052 | 0.033052 | 0.0 | 2.14 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.05 Other | | 0.08884 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37502 ave 37502 max 37502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37502 Ave neighs/atom = 323.293 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 : 14489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14489 -508.17996 -508.17996 -51.296255 361.73816 -498.71936 -16.907566 -508.17996 0 14500 -508.1802 -508.1802 91.808601 97.964272 67.313604 110.14793 -508.1802 0 14600 -508.18022 -508.18022 -5.4470992 4.0267937 -6.1156151 -14.252476 -508.18022 0 14700 -508.18022 -508.18022 -1.9495325 1.3330076 -1.8857248 -5.2958804 -508.18022 0 14800 -508.18022 -508.18022 -0.60543576 0.39818784 -1.1890875 -1.0254076 -508.18022 0 14900 -508.18022 -508.18022 -0.053836801 0.089166605 -0.30062313 0.049946122 -508.18022 0 15000 -508.18022 -508.18022 -0.0014825356 0.014526577 -0.013795118 -0.0051790652 -508.18022 0 15100 -508.18022 -508.18022 -0.0021738683 -0.0014896627 -0.00297783 -0.0020541122 -508.18022 0 15200 -508.18022 -508.18022 0.0005503617 0.00053672074 0.00054169298 0.00057267138 -508.18022 0 15300 -508.18022 -508.18022 -4.4113016e-07 -5.7764776e-07 -3.365229e-07 -4.0921981e-07 -508.18022 0 15355 -508.18022 -508.18022 7.8070612e-09 2.7454364e-08 3.5769935e-08 -3.9803116e-08 -508.18022 0 Loop time of 1.82247 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 = -508.179962942 -508.180221033 -508.180221033 Force two-norm initial, final = 0.490843 4.79094e-11 Force max component initial, final = 0.39345 3.14003e-11 Final line search alpha, max atom move = 1 3.14003e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6532 | 1.6532 | 1.6532 | 0.0 | 90.71 Neigh | 0.022143 | 0.022143 | 0.022143 | 0.0 | 1.21 Comm | 0.036366 | 0.036366 | 0.036366 | 0.0 | 2.00 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.05 Other | | 0.1096 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37286 ave 37286 max 37286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37286 Ave neighs/atom = 321.431 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15355 -508.23156 -508.23156 86.396349 587.2919 -545.16047 217.05762 -508.23156 0 15400 -508.23178 -508.23178 12.1556 35.970635 -6.1885144 6.6846787 -508.23178 0 15500 -508.23179 -508.23179 -0.093489233 -2.7398381 0.90721325 1.5521572 -508.23179 0 15600 -508.23179 -508.23179 -1.6737016 -2.0131374 -2.4292891 -0.57867815 -508.23179 0 15700 -508.23179 -508.23179 1.0603745 1.5335956 0.69106429 0.95646353 -508.23179 0 15800 -508.23179 -508.23179 0.0012283333 0.38040341 0.066104687 -0.4428231 -508.23179 0 15900 -508.23179 -508.23179 4.2320513e-05 -0.00029836847 0.00015340481 0.00027192519 -508.23179 0 16000 -508.23179 -508.23179 2.0463337e-05 -1.2531373e-05 9.7124727e-05 -2.3203343e-05 -508.23179 0 16100 -508.23179 -508.23179 4.8968397e-08 1.4887977e-07 7.2713482e-07 -7.291094e-07 -508.23179 0 16200 -508.23179 -508.23179 9.6432023e-10 -6.7461375e-09 -1.0597251e-09 1.0698823e-08 -508.23179 0 16219 -508.23179 -508.23179 3.507163e-09 4.2038419e-09 5.5554722e-11 6.2620924e-09 -508.23179 0 Loop time of 1.81407 on 1 procs for 864 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 = -508.231563098 -508.231786679 -508.231786679 Force two-norm initial, final = 0.655523 7.16057e-12 Force max component initial, final = 0.463306 4.93994e-12 Final line search alpha, max atom move = 1 4.93994e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6486 | 1.6486 | 1.6486 | 0.0 | 90.88 Neigh | 0.020001 | 0.020001 | 0.020001 | 0.0 | 1.10 Comm | 0.035693 | 0.035693 | 0.035693 | 0.0 | 1.97 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.05 Other | | 0.1086 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37234 ave 37234 max 37234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37234 Ave neighs/atom = 320.983 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16219 -508.26804 -508.26804 114.73644 638.23902 -554.87944 260.84974 -508.26804 0 16300 -508.2683 -508.2683 -0.60771101 -2.576758 0.022851324 0.73077361 -508.2683 0 16400 -508.26831 -508.26831 0.5405374 0.37036527 0.38902805 0.86221887 -508.26831 0 16500 -508.26831 -508.26831 0.18706142 0.19754004 0.089231852 0.27441236 -508.26831 0 16600 -508.26831 -508.26831 0.19071304 0.15200138 0.22360404 0.19653368 -508.26831 0 16700 -508.26831 -508.26831 0.0004453189 0.00068306417 0.00025049956 0.00040239297 -508.26831 0 16800 -508.26831 -508.26831 4.152885e-08 -3.5821051e-07 -2.8696059e-07 7.6975765e-07 -508.26831 0 16900 -508.26831 -508.26831 3.0083361e-08 1.1032282e-08 6.0469212e-08 1.874859e-08 -508.26831 0 16996 -508.26831 -508.26831 -2.4932603e-10 3.2381569e-09 -1.4393226e-09 -2.5468123e-09 -508.26831 0 Loop time of 1.61858 on 1 procs for 777 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.268044193 -508.268311799 -508.268311799 Force two-norm initial, final = 0.698644 4.78405e-12 Force max component initial, final = 0.503534 2.55423e-12 Final line search alpha, max atom move = 1 2.55423e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4485 | 1.4485 | 1.4485 | 0.0 | 89.49 Neigh | 0.040426 | 0.040426 | 0.040426 | 0.0 | 2.50 Comm | 0.032791 | 0.032791 | 0.032791 | 0.0 | 2.03 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.06 Other | | 0.09579 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 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 : 16996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16996 -508.28541 -508.28541 67.951145 605.61235 -554.34502 152.58611 -508.28541 0 17000 -508.28555 -508.28555 96.716556 38.936237 141.82125 109.39218 -508.28555 0 17100 -508.2856 -508.2856 -0.27004363 -3.9108059 7.809893 -4.709218 -508.2856 0 17200 -508.2856 -508.2856 -1.5993224 0.62636042 -4.0375367 -1.386791 -508.2856 0 17300 -508.28561 -508.28561 -0.017325239 0.50742791 0.20451449 -0.76391812 -508.28561 0 17400 -508.28561 -508.28561 -0.044777292 -0.0056541947 -0.086079314 -0.042598366 -508.28561 0 17500 -508.28561 -508.28561 -9.5831235e-06 -0.00089544645 -0.0033251387 0.0041918357 -508.28561 0 17600 -508.28561 -508.28561 5.0705658e-06 -6.1352597e-06 7.99061e-06 1.3356347e-05 -508.28561 0 17700 -508.28561 -508.28561 -2.8396454e-08 -6.5291749e-08 -7.3656365e-08 5.3758753e-08 -508.28561 0 17800 -508.28561 -508.28561 4.0347557e-10 2.1366176e-08 -2.7155052e-09 -1.7440244e-08 -508.28561 0 17823 -508.28561 -508.28561 2.6405546e-09 1.6666123e-09 3.1743001e-09 3.0807515e-09 -508.28561 0 Loop time of 1.70107 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 = -508.285405315 -508.285605473 -508.285605473 Force two-norm initial, final = 0.659111 4.77617e-12 Force max component initial, final = 0.477842 2.50551e-12 Final line search alpha, max atom move = 1 2.50551e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5474 | 1.5474 | 1.5474 | 0.0 | 90.97 Neigh | 0.016804 | 0.016804 | 0.016804 | 0.0 | 0.99 Comm | 0.034438 | 0.034438 | 0.034438 | 0.0 | 2.02 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.05 Other | | 0.1013 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17823 -508.28111 -508.28111 -12.572271 543.09299 -557.43285 -23.376945 -508.28111 0 17900 -508.28126 -508.28126 3.9814531 6.3299975 3.107807 2.5065548 -508.28126 0 18000 -508.28127 -508.28127 -0.32271889 -0.78461826 0.49846429 -0.6820027 -508.28127 0 18100 -508.28127 -508.28127 0.89249295 -0.084480261 1.9775886 0.78437052 -508.28127 0 18200 -508.28127 -508.28127 1.0100202 1.4666016 0.55841321 1.0050459 -508.28127 0 18300 -508.28127 -508.28127 0.066838064 -0.26930347 0.39115985 0.078657816 -508.28127 0 18400 -508.28127 -508.28127 0.037314205 -0.067338809 0.086107299 0.093174124 -508.28127 0 18500 -508.28127 -508.28127 0.0015589549 0.0029723987 0.0026237458 -0.00091927995 -508.28127 0 18600 -508.28127 -508.28127 2.3701441e-05 -0.00011291744 -0.00016145073 0.00034547249 -508.28127 0 18700 -508.28127 -508.28127 -5.2511336e-10 1.0121277e-09 -2.4486767e-08 2.1899299e-08 -508.28127 0 18800 -508.28127 -508.28127 6.2946168e-09 5.220973e-09 1.308372e-08 5.7915797e-10 -508.28127 0 18808 -508.28127 -508.28127 3.1165973e-09 5.1131223e-09 2.3223233e-09 1.9143463e-09 -508.28127 0 Loop time of 2.09958 on 1 procs for 985 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 = -508.281108952 -508.281267315 -508.281267315 Force two-norm initial, final = 0.614513 6.33807e-12 Force max component initial, final = 0.439854 4.03344e-12 Final line search alpha, max atom move = 1 4.03344e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9246 | 1.9246 | 1.9246 | 0.0 | 91.67 Neigh | 0.0060034 | 0.0060034 | 0.0060034 | 0.0 | 0.29 Comm | 0.040495 | 0.040495 | 0.040495 | 0.0 | 1.93 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.05 Other | | 0.1271 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 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 : 18808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18808 -508.2531 -508.2531 -56.417662 486.69749 -558.21835 -97.732125 -508.2531 0 18900 -508.25326 -508.25326 -2.8257646 -2.5893286 -4.0189176 -1.8690475 -508.25326 0 19000 -508.25326 -508.25326 -1.6827194 0.093602716 -1.0543138 -4.0874472 -508.25326 0 19100 -508.25326 -508.25326 0.79071608 0.16111308 0.60659625 1.6044389 -508.25326 0 19200 -508.25326 -508.25326 0.056326842 -0.36309592 0.26162208 0.27045437 -508.25326 0 19300 -508.25326 -508.25326 0.0070912357 -0.030111913 0.056305999 -0.0049203794 -508.25326 0 19400 -508.25326 -508.25326 0.0067754773 0.038098279 -0.017002509 -0.00076933814 -508.25326 0 19500 -508.25326 -508.25326 0.0053271025 -0.0017487783 0.0081618522 0.0095682335 -508.25326 0 19600 -508.25326 -508.25326 -1.0112753e-07 -2.6757013e-07 1.3583874e-07 -1.7165118e-07 -508.25326 0 19700 -508.25326 -508.25326 -5.5037516e-09 -7.9170384e-09 -5.1227032e-09 -3.4715132e-09 -508.25326 0 19716 -508.25326 -508.25326 -3.2627152e-08 -4.367162e-08 -1.5278838e-08 -3.8930997e-08 -508.25326 0 Loop time of 1.9315 on 1 procs for 908 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.253098455 -508.2532626 -508.2532626 Force two-norm initial, final = 0.590663 4.80071e-11 Force max component initial, final = 0.440471 3.44493e-11 Final line search alpha, max atom move = 1 3.44493e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.772 | 1.772 | 1.772 | 0.0 | 91.74 Neigh | 0.0027468 | 0.0027468 | 0.0027468 | 0.0 | 0.14 Comm | 0.037374 | 0.037374 | 0.037374 | 0.0 | 1.93 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.05 Other | | 0.1181 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37086 ave 37086 max 37086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37086 Ave neighs/atom = 319.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19716 -508.1995 -508.1995 -52.538639 396.04315 -549.52825 -4.1308149 -508.1995 0 19800 -508.19979 -508.19979 -1.1551786 -1.2431074 -0.81898356 -1.4034448 -508.19979 0 19900 -508.19979 -508.19979 -0.032205168 0.043410115 0.052767816 -0.19279343 -508.19979 0 20000 -508.19979 -508.19979 -0.0025941549 -0.0060585658 0.041262628 -0.042986526 -508.19979 0 20100 -508.19979 -508.19979 -0.00028389424 -0.0018073808 -0.0064073437 0.0073630417 -508.19979 0 20129 -508.19979 -508.19979 0.00050862469 0.00017169075 0.0010420478 0.00031213548 -508.19979 0 Loop time of 0.810168 on 1 procs for 413 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.199496731 -508.199792299 -508.199792299 Force two-norm initial, final = 0.540343 1.30544e-06 Force max component initial, final = 0.433598 8.22409e-07 Final line search alpha, max atom move = 1 8.22409e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74152 | 0.74152 | 0.74152 | 0.0 | 91.53 Neigh | 0.0051792 | 0.0051792 | 0.0051792 | 0.0 | 0.64 Comm | 0.01561 | 0.01561 | 0.01561 | 0.0 | 1.93 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.05 Other | | 0.04735 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37046 ave 37046 max 37046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37046 Ave neighs/atom = 319.362 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 : 20129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20129 -508.11931 -508.11931 -49.373478 222.60455 -532.42361 161.69863 -508.11931 0 20200 -508.11985 -508.11985 -5.8505648 -3.6046193 -3.389589 -10.557486 -508.11985 0 20300 -508.11986 -508.11986 -2.0710089 -3.466795 -1.8574157 -0.88881618 -508.11986 0 20400 -508.11986 -508.11986 -1.0548384 0.14383144 -1.4632307 -1.8451158 -508.11986 0 20500 -508.11986 -508.11986 0.083575688 0.059000087 0.054234895 0.13749208 -508.11986 0 20600 -508.11986 -508.11986 3.7197429e-05 0.00013719756 5.8947552e-05 -8.4552824e-05 -508.11986 0 20700 -508.11986 -508.11986 -1.3603521e-06 1.5365782e-06 -2.8639963e-06 -2.7536381e-06 -508.11986 0 20800 -508.11986 -508.11986 -3.5373083e-08 -5.7059577e-08 -2.8284365e-08 -2.0775306e-08 -508.11986 0 20846 -508.11986 -508.11986 2.8622501e-09 -5.2026425e-10 5.6633925e-09 3.4436222e-09 -508.11986 0 Loop time of 1.49027 on 1 procs for 717 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.119305612 -508.119858105 -508.119858105 Force two-norm initial, final = 0.487253 5.98574e-12 Force max component initial, final = 0.420094 4.46956e-12 Final line search alpha, max atom move = 1 4.46956e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3426 | 1.3426 | 1.3426 | 0.0 | 90.09 Neigh | 0.028805 | 0.028805 | 0.028805 | 0.0 | 1.93 Comm | 0.029999 | 0.029999 | 0.029999 | 0.0 | 2.01 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.05 Other | | 0.08787 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37094 ave 37094 max 37094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37094 Ave neighs/atom = 319.776 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20846 -508.01261 -508.01261 -46.752259 -1.9261771 -496.0579 357.7273 -508.01261 0 20900 -508.01355 -508.01355 -31.472677 -20.498424 -39.845477 -34.074129 -508.01355 0 21000 -508.01358 -508.01358 -4.7458628 -7.3644589 7.426852 -14.299981 -508.01358 0 21100 -508.01358 -508.01358 2.7955676 4.208374 5.3656033 -1.1872746 -508.01358 0 21200 -508.01358 -508.01358 -1.0458403 1.9399698 -0.63068592 -4.4468049 -508.01358 0 21300 -508.01358 -508.01358 0.22811981 0.4602017 0.50083078 -0.27667305 -508.01358 0 21400 -508.01358 -508.01358 -0.055319656 0.31851232 0.29739192 -0.78186321 -508.01358 0 21500 -508.01358 -508.01358 -0.14237758 -0.063788534 -0.0069191679 -0.35642505 -508.01358 0 21600 -508.01358 -508.01358 0.026398398 -0.018835816 -0.13912758 0.23715859 -508.01358 0 21700 -508.01358 -508.01358 -0.00015256623 -0.00025167365 -0.0001796852 -2.6339829e-05 -508.01358 0 21800 -508.01358 -508.01358 -1.440222e-06 1.1588343e-06 -7.6295406e-07 -4.7165462e-06 -508.01358 0 21900 -508.01358 -508.01358 8.1727663e-09 -1.3861811e-07 6.887579e-08 9.4260619e-08 -508.01358 0 21949 -508.01358 -508.01358 -1.747804e-09 -9.7201196e-09 3.7586381e-09 7.1806937e-10 -508.01358 0 Loop time of 2.35419 on 1 procs for 1103 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.012606356 -508.013583728 -508.013583728 Force two-norm initial, final = 0.506329 1.16957e-11 Force max component initial, final = 0.3914 7.66926e-12 Final line search alpha, max atom move = 1 7.66926e-12 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0505 | 2.0505 | 2.0505 | 0.0 | 87.10 Neigh | 0.12039 | 0.12039 | 0.12039 | 0.0 | 5.11 Comm | 0.049667 | 0.049667 | 0.049667 | 0.0 | 2.11 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.05 Other | | 0.1322 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37126 ave 37126 max 37126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37126 Ave neighs/atom = 320.052 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 : 21949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21949 -507.88229 -507.88229 17.346386 -168.72892 -411.38682 632.1549 -507.88229 0 22000 -507.88429 -507.88429 -23.53107 -29.274729 -57.816065 16.497584 -507.88429 0 22100 -507.88438 -507.88438 -0.85158292 0.05334115 -0.59580445 -2.0122855 -507.88438 0 22200 -507.88438 -507.88438 0.94138343 0.46291547 1.8532578 0.50797707 -507.88438 0 22300 -507.88438 -507.88438 0.48439518 0.44268932 0.30238385 0.70811236 -507.88438 0 22400 -507.88438 -507.88438 -0.708874 -1.0703663 -0.0035437968 -1.0527119 -507.88438 0 22500 -507.88438 -507.88438 -0.010507479 0.0027980374 -0.021640798 -0.012679677 -507.88438 0 22502 -507.88438 -507.88438 -0.046863938 0.063287382 -0.068739981 -0.13513921 -507.88438 0 Loop time of 1.17811 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.882294239 -507.884382825 -507.884382825 Force two-norm initial, final = 0.644741 0.000131202 Force max component initial, final = 0.498791 0.000106609 Final line search alpha, max atom move = 1 0.000106609 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0367 | 1.0367 | 1.0367 | 0.0 | 87.99 Neigh | 0.04971 | 0.04971 | 0.04971 | 0.0 | 4.22 Comm | 0.024489 | 0.024489 | 0.024489 | 0.0 | 2.08 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.05 Other | | 0.06652 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37142 ave 37142 max 37142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37142 Ave neighs/atom = 320.19 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 : 22502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22502 -507.73858 -507.73858 189.40353 -198.70924 -262.65389 1029.5737 -507.73858 0 22600 -507.74381 -507.74381 -24.388558 -61.636952 -8.4890994 -3.0396235 -507.74381 0 22700 -507.74382 -507.74382 -0.15974498 1.840043 -0.47723175 -1.8420462 -507.74382 0 22800 -507.74382 -507.74382 0.59086568 0.1958822 0.92578405 0.65093078 -507.74382 0 22900 -507.74382 -507.74382 0.00019985777 -0.0055835237 0.0025516645 0.0036314325 -507.74382 0 23000 -507.74382 -507.74382 5.2668406e-07 -7.1024575e-06 -4.9482594e-06 1.3630769e-05 -507.74382 0 23100 -507.74382 -507.74382 -4.1728357e-09 -6.0739678e-10 -1.1513782e-08 -3.9732858e-10 -507.74382 0 23195 -507.74382 -507.74382 -1.0183084e-09 -1.6581373e-09 4.9147006e-10 -1.8882578e-09 -507.74382 0 Loop time of 1.48711 on 1 procs for 693 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.738582502 -507.74382498 -507.74382498 Force two-norm initial, final = 0.905572 2.68236e-12 Force max component initial, final = 0.812445 1.48984e-12 Final line search alpha, max atom move = 1 1.48984e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3196 | 1.3196 | 1.3196 | 0.0 | 88.74 Neigh | 0.049293 | 0.049293 | 0.049293 | 0.0 | 3.31 Comm | 0.030385 | 0.030385 | 0.030385 | 0.0 | 2.04 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.05 Other | | 0.0869 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 63 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23195 -507.60082 -507.60082 288.35798 -258.96898 -155.11021 1279.1531 -507.60082 0 23200 -507.60634 -507.60634 -115.0924 -47.613665 -189.1961 -108.46744 -507.60634 0 23300 -507.60888 -507.60888 0.1239489 -1.5460446 -0.63485409 2.5527455 -507.60888 0 23400 -507.60891 -507.60891 0.30837445 0.34717972 0.5127305 0.065213131 -507.60891 0 23500 -507.60891 -507.60891 0.67846928 0.5225274 1.7705832 -0.25770271 -507.60891 0 23600 -507.60891 -507.60891 -0.0002654773 0.014453522 0.0096477513 -0.024897706 -507.60891 0 23700 -507.60891 -507.60891 -0.052447235 -0.058339107 -0.047634292 -0.051368305 -507.60891 0 23800 -507.60891 -507.60891 -0.0057283591 -0.0070326977 -0.0024137454 -0.007738634 -507.60891 0 23900 -507.60891 -507.60891 -7.502714e-07 4.4591246e-06 -2.5026255e-07 -6.4596763e-06 -507.60891 0 24000 -507.60891 -507.60891 -1.9255786e-07 -1.1502953e-07 7.1145946e-08 -5.3378998e-07 -507.60891 0 24100 -507.60891 -507.60891 -4.3037534e-09 -2.576769e-09 -3.1326978e-09 -7.2017933e-09 -507.60891 0 24200 -507.60891 -507.60891 -3.2979172e-08 -4.5675018e-08 -2.0205193e-08 -3.3057306e-08 -507.60891 0 24226 -507.60891 -507.60891 1.0461034e-09 1.3954147e-09 1.5068613e-09 2.3603415e-10 -507.60891 0 Loop time of 2.1094 on 1 procs for 1031 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.600818408 -507.608910328 -507.608910328 Force two-norm initial, final = 1.10101 2.98591e-12 Force max component initial, final = 1.00971 1.18996e-12 Final line search alpha, max atom move = 1 1.18996e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8976 | 1.8976 | 1.8976 | 0.0 | 89.96 Neigh | 0.046925 | 0.046925 | 0.046925 | 0.0 | 2.22 Comm | 0.041864 | 0.041864 | 0.041864 | 0.0 | 1.98 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.05 Other | | 0.1217 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24226 -507.47786 -507.47786 176.01135 -441.91459 -159.07271 1129.0214 -507.47786 0 24300 -507.48452 -507.48452 -47.090756 -29.279397 -52.400204 -59.592666 -507.48452 0 24400 -507.48455 -507.48455 1.2162991 0.74599808 0.93078842 1.9721109 -507.48455 0 24500 -507.48455 -507.48455 0.058228788 -0.17392033 0.00049567632 0.34811102 -507.48455 0 24600 -507.48455 -507.48455 -0.45044236 -0.47544753 -0.5062224 -0.36965715 -507.48455 0 24700 -507.48455 -507.48455 0.0034395173 0.0023225903 0.0015128098 0.0064831518 -507.48455 0 24800 -507.48455 -507.48455 1.504775e-06 4.4399509e-06 -6.160168e-07 6.9039084e-07 -507.48455 0 24828 -507.48455 -507.48455 2.5891529e-06 6.0784861e-06 -1.1130889e-06 2.8020615e-06 -507.48455 0 Loop time of 1.29356 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.477861325 -507.484549056 -507.484549056 Force two-norm initial, final = 1.02335 5.54684e-09 Force max component initial, final = 0.891634 4.80327e-09 Final line search alpha, max atom move = 1 4.80327e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1555 | 1.1555 | 1.1555 | 0.0 | 89.33 Neigh | 0.0352 | 0.0352 | 0.0352 | 0.0 | 2.72 Comm | 0.02604 | 0.02604 | 0.02604 | 0.0 | 2.01 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.06 Other | | 0.07593 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24828 -507.36539 -507.36539 76.529971 -561.37988 -140.74093 931.71073 -507.36539 0 24900 -507.37033 -507.37033 -36.270176 -54.115853 -70.878989 16.184314 -507.37033 0 25000 -507.37039 -507.37039 -7.4097919 1.1522315 -1.2172481 -22.164359 -507.37039 0 25100 -507.37039 -507.37039 0.38557188 4.8048233 -0.77853226 -2.8695754 -507.37039 0 25200 -507.37039 -507.37039 -0.04108004 -0.66865075 1.0176651 -0.47225446 -507.37039 0 25300 -507.37039 -507.37039 -0.00016490564 0.00016485996 -0.00043635457 -0.00022322232 -507.37039 0 25317 -507.37039 -507.37039 3.0934049e-05 0.00048678982 -0.00053876619 0.00014477852 -507.37039 0 Loop time of 1.08613 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.365391614 -507.370391167 -507.370391167 Force two-norm initial, final = 0.915998 7.75537e-07 Force max component initial, final = 0.73612 4.25761e-07 Final line search alpha, max atom move = 1 4.25761e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91869 | 0.91869 | 0.91869 | 0.0 | 84.58 Neigh | 0.082298 | 0.082298 | 0.082298 | 0.0 | 7.58 Comm | 0.024094 | 0.024094 | 0.024094 | 0.0 | 2.22 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.05 Other | | 0.0604 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 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 : 25317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25317 -507.26406 -507.26406 -6.6749909 -636.95957 -119.06697 736.00157 -507.26406 0 25400 -507.26757 -507.26757 1.0661752 0.59840426 0.35486121 2.2452601 -507.26757 0 25500 -507.26758 -507.26758 -0.45440432 -1.1093934 1.2653653 -1.5191849 -507.26758 0 25600 -507.26758 -507.26758 0.0062295995 -0.63303635 0.29139223 0.36033291 -507.26758 0 25700 -507.26758 -507.26758 -0.0096675672 0.28543739 0.058068188 -0.37250828 -507.26758 0 25800 -507.26758 -507.26758 0.00023690793 -0.00012387488 5.0074592e-05 0.00078452407 -507.26758 0 25900 -507.26758 -507.26758 1.2723169e-05 4.0871107e-06 4.4720086e-06 2.9610387e-05 -507.26758 0 26000 -507.26758 -507.26758 4.4758993e-08 1.0705708e-08 -2.0344229e-08 1.439155e-07 -507.26758 0 26100 -507.26758 -507.26758 1.5770939e-08 4.6932013e-08 4.6420102e-08 -4.6039299e-08 -507.26758 0 26126 -507.26758 -507.26758 -3.3951425e-09 -1.8188705e-08 -3.1187891e-09 1.1122066e-08 -507.26758 0 Loop time of 1.70042 on 1 procs for 809 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 = -507.264064953 -507.267579504 -507.267579504 Force two-norm initial, final = 0.815042 1.85468e-11 Force max component initial, final = 0.581702 1.43825e-11 Final line search alpha, max atom move = 1 1.43825e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5277 | 1.5277 | 1.5277 | 0.0 | 89.85 Neigh | 0.037613 | 0.037613 | 0.037613 | 0.0 | 2.21 Comm | 0.034191 | 0.034191 | 0.034191 | 0.0 | 2.01 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.05 Other | | 0.09978 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 26126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26126 -507.17583 -507.17583 -62.625882 -646.99776 -101.4592 560.57932 -507.17583 0 26200 -507.17813 -507.17813 -3.1793331 -13.222759 -5.2186224 8.9033825 -507.17813 0 26300 -507.17817 -507.17817 0.63501988 -3.6417622 1.2207519 4.32607 -507.17817 0 26400 -507.17817 -507.17817 -0.095550634 0.042023708 -0.29774791 -0.030927699 -507.17817 0 26500 -507.17817 -507.17817 -0.00070036163 0.0021865267 -0.0011068999 -0.0031807117 -507.17817 0 26600 -507.17817 -507.17817 -1.8200702e-06 1.7226246e-05 2.1764057e-05 -4.4450513e-05 -507.17817 0 26700 -507.17817 -507.17817 7.247328e-09 -2.6165419e-09 1.846439e-08 5.894136e-09 -507.17817 0 26758 -507.17817 -507.17817 1.8530068e-08 2.1102587e-08 1.3175637e-09 3.3170053e-08 -507.17817 0 Loop time of 1.33684 on 1 procs for 632 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.175832572 -507.178167219 -507.178167219 Force two-norm initial, final = 0.712571 3.14732e-11 Force max component initial, final = 0.511505 2.62223e-11 Final line search alpha, max atom move = 1 2.62223e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1695 | 1.1695 | 1.1695 | 0.0 | 87.48 Neigh | 0.06253 | 0.06253 | 0.06253 | 0.0 | 4.68 Comm | 0.028029 | 0.028029 | 0.028029 | 0.0 | 2.10 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.05 Other | | 0.07596 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 79 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26758 -507.10301 -507.10301 -80.854025 -572.33166 -87.086161 416.85574 -507.10301 0 26800 -507.10441 -507.10441 13.771194 11.361857 3.4226855 26.529039 -507.10441 0 26900 -507.10446 -507.10446 -10.51891 -17.762563 -9.4659245 -4.3282418 -507.10446 0 27000 -507.10447 -507.10447 2.1495758 0.99222604 3.8633846 1.5931168 -507.10447 0 27100 -507.10447 -507.10447 -1.4218359 -4.4281072 0.9625705 -0.79997108 -507.10447 0 27200 -507.10447 -507.10447 0.00084043895 -0.00086503614 0.0033285876 5.7765384e-05 -507.10447 0 27300 -507.10447 -507.10447 -0.00071657081 -0.00022660036 -0.0012787641 -0.000644348 -507.10447 0 27400 -507.10447 -507.10447 3.3976322e-06 3.0022085e-06 3.8915931e-06 3.2990951e-06 -507.10447 0 27500 -507.10447 -507.10447 -7.0767406e-09 -9.1118038e-08 9.9504233e-09 5.9937392e-08 -507.10447 0 27600 -507.10447 -507.10447 4.6648918e-09 4.169601e-09 3.7046006e-09 6.1204737e-09 -507.10447 0 27686 -507.10447 -507.10447 1.811105e-09 -5.8238562e-11 3.0985809e-10 5.1816955e-09 -507.10447 0 Loop time of 1.93657 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.103006522 -507.104469322 -507.104469322 Force two-norm initial, final = 0.58818 4.59385e-12 Force max component initial, final = 0.452577 4.09729e-12 Final line search alpha, max atom move = 1 4.09729e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7036 | 1.7036 | 1.7036 | 0.0 | 87.97 Neigh | 0.080213 | 0.080213 | 0.080213 | 0.0 | 4.14 Comm | 0.040328 | 0.040328 | 0.040328 | 0.0 | 2.08 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.05 Other | | 0.1113 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 27686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27686 -507.04767 -507.04767 -61.712514 -416.11647 -76.090761 307.06968 -507.04767 0 27700 -507.04839 -507.04839 -30.874068 -42.790517 8.3271525 -58.158839 -507.04839 0 27800 -507.04852 -507.04852 0.83696035 -4.0654649 2.200807 4.375539 -507.04852 0 27900 -507.04852 -507.04852 -0.02271097 -0.063530318 -0.0032086338 -0.0013939568 -507.04852 0 28000 -507.04852 -507.04852 0.0029886876 -0.020769302 0.010252745 0.01948262 -507.04852 0 28100 -507.04852 -507.04852 1.7564915e-05 -0.00096184872 0.00045307863 0.00056146483 -507.04852 0 28200 -507.04852 -507.04852 2.5859187e-09 6.4257183e-08 -4.2550297e-08 -1.394913e-08 -507.04852 0 28236 -507.04852 -507.04852 -8.8958238e-09 4.0690674e-09 -2.0888468e-08 -9.8680705e-09 -507.04852 0 Loop time of 1.15842 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.047665912 -507.048517473 -507.048517473 Force two-norm initial, final = 0.43282 2.54332e-11 Force max component initial, final = 0.329104 1.65215e-11 Final line search alpha, max atom move = 1 1.65215e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0342 | 1.0342 | 1.0342 | 0.0 | 89.27 Neigh | 0.031077 | 0.031077 | 0.031077 | 0.0 | 2.68 Comm | 0.023793 | 0.023793 | 0.023793 | 0.0 | 2.05 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.05 Other | | 0.06866 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28236 -507.01098 -507.01098 -27.041539 -221.31633 -75.392671 215.58438 -507.01098 0 28300 -507.01139 -507.01139 -0.63484076 -8.0884132 -0.63656377 6.8204547 -507.01139 0 28400 -507.0114 -507.0114 1.7766625 2.1095402 -1.4229877 4.6434349 -507.0114 0 28500 -507.0114 -507.0114 -0.047537283 -0.074972196 0.060300353 -0.12794001 -507.0114 0 28600 -507.0114 -507.0114 0.0018758678 0.0027477559 -0.0014217395 0.0043015869 -507.0114 0 28700 -507.0114 -507.0114 -5.128639e-05 -5.9202585e-05 -0.00011676018 2.2103595e-05 -507.0114 0 28800 -507.0114 -507.0114 1.578467e-08 7.595976e-08 -2.0733664e-08 -7.872087e-09 -507.0114 0 28890 -507.0114 -507.0114 7.5394051e-09 3.610436e-09 1.7200815e-08 1.8069649e-09 -507.0114 0 Loop time of 1.36418 on 1 procs for 654 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.010980673 -507.011399816 -507.011399816 Force two-norm initial, final = 0.26727 1.43479e-11 Force max component initial, final = 0.175062 1.36069e-11 Final line search alpha, max atom move = 1 1.36069e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2209 | 1.2209 | 1.2209 | 0.0 | 89.50 Neigh | 0.033313 | 0.033313 | 0.033313 | 0.0 | 2.44 Comm | 0.027801 | 0.027801 | 0.027801 | 0.0 | 2.04 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.05 Other | | 0.08127 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37286 ave 37286 max 37286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37286 Ave neighs/atom = 321.431 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28890 -506.99243 -506.99243 -10.988962 -72.428563 -77.169773 116.63145 -506.99243 0 28900 -506.99253 -506.99253 -4.5581249 -11.378185 -1.5983029 -0.69788701 -506.99253 0 29000 -506.99256 -506.99256 0.024924747 0.12923201 0.063954929 -0.1184127 -506.99256 0 29100 -506.99256 -506.99256 -0.22303073 -0.30654134 -0.18555911 -0.17699173 -506.99256 0 29200 -506.99256 -506.99256 -0.0067232403 -0.00041977431 0.026267987 -0.046017933 -506.99256 0 29300 -506.99256 -506.99256 -0.00037643858 -0.00080857336 -0.00078242794 0.00046168555 -506.99256 0 29400 -506.99256 -506.99256 5.0481166e-08 -8.5681786e-07 9.3213449e-08 9.1504791e-07 -506.99256 0 29500 -506.99256 -506.99256 9.8020776e-10 -1.154729e-08 1.4746078e-09 1.3013306e-08 -506.99256 0 29600 -506.99256 -506.99256 -1.1356292e-09 -9.7289323e-10 -1.6406676e-09 -7.9332683e-10 -506.99256 0 29646 -506.99256 -506.99256 -1.3431121e-09 -4.8044496e-10 -1.5792592e-09 -1.9696322e-09 -506.99256 0 Loop time of 1.54232 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -506.992432942 -506.992556447 -506.992556447 Force two-norm initial, final = 0.133969 3.25548e-12 Force max component initial, final = 0.0922662 1.55816e-12 Final line search alpha, max atom move = 1 1.55816e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4046 | 1.4046 | 1.4046 | 0.0 | 91.07 Neigh | 0.013979 | 0.013979 | 0.013979 | 0.0 | 0.91 Comm | 0.030408 | 0.030408 | 0.030408 | 0.0 | 1.97 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.05 Other | | 0.09231 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29646 -506.99024 -506.99024 -3.8180363 30.948807 -54.817314 12.414399 -506.99024 0 29700 -506.99025 -506.99025 -0.14740332 -0.62498267 -0.36054124 0.54331395 -506.99025 0 29800 -506.99025 -506.99025 -0.22203956 -0.29388351 -0.14667417 -0.225561 -506.99025 0 29900 -506.99025 -506.99025 -0.0027452657 -0.041494957 -0.022264945 0.055524106 -506.99025 0 30000 -506.99025 -506.99025 1.5872333e-05 -4.9839831e-05 2.8562066e-05 6.8894764e-05 -506.99025 0 30100 -506.99025 -506.99025 5.5009865e-06 4.6411356e-05 -3.3542847e-05 3.6344507e-06 -506.99025 0 30200 -506.99025 -506.99025 3.1809809e-09 -5.5097702e-09 8.3401865e-09 6.7125264e-09 -506.99025 0 30278 -506.99025 -506.99025 -4.2679027e-10 1.1457027e-09 -7.6940932e-11 -2.3491326e-09 -506.99025 0 Loop time of 1.27364 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -506.99024043 -506.990246381 -506.990246381 Force two-norm initial, final = 0.0520234 3.01078e-12 Force max component initial, final = 0.0433682 1.85849e-12 Final line search alpha, max atom move = 1 1.85849e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1683 | 1.1683 | 1.1683 | 0.0 | 91.73 Neigh | 0.002703 | 0.002703 | 0.002703 | 0.0 | 0.21 Comm | 0.024746 | 0.024746 | 0.024746 | 0.0 | 1.94 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.05 Other | | 0.07706 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 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 : 30278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30278 -507.00451 -507.00451 3.5037329 134.68271 -24.88755 -99.283958 -507.00451 0 30300 -507.00458 -507.00458 11.506478 12.905471 26.327286 -4.7133213 -507.00458 0 30400 -507.00459 -507.00459 0.08616563 0.22904904 -0.24916589 0.27861374 -507.00459 0 30476 -507.00459 -507.00459 0.056729685 -0.12898377 -0.032013469 0.33118629 -507.00459 0 Loop time of 0.411091 on 1 procs for 198 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.004508688 -507.004587209 -507.004587209 Force two-norm initial, final = 0.138837 0.000293901 Force max component initial, final = 0.106554 0.000262016 Final line search alpha, max atom move = 1 0.000262016 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36506 | 0.36506 | 0.36506 | 0.0 | 88.80 Neigh | 0.013366 | 0.013366 | 0.013366 | 0.0 | 3.25 Comm | 0.0085795 | 0.0085795 | 0.0085795 | 0.0 | 2.09 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.05 Other | | 0.02384 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30476 -507.03787 -507.03787 -3.5347468 234.32715 -11.389448 -233.54194 -507.03787 0 30500 -507.0382 -507.0382 -35.377561 -12.553306 -12.068437 -81.510942 -507.0382 0 30600 -507.03825 -507.03825 1.0403299 -2.2896562 -0.21827708 5.6289229 -507.03825 0 30700 -507.03825 -507.03825 -0.79428759 -0.92188996 -2.6250248 1.1640519 -507.03825 0 30800 -507.03825 -507.03825 0.58455086 2.1369618 0.68244217 -1.0657514 -507.03825 0 30900 -507.03825 -507.03825 -0.32159257 -0.35547047 -0.20365612 -0.40565111 -507.03825 0 31000 -507.03825 -507.03825 -0.13079256 -0.16679916 -0.1102992 -0.11527933 -507.03825 0 31100 -507.03825 -507.03825 -0.007291145 -0.0075968669 -0.004316422 -0.0099601462 -507.03825 0 31200 -507.03825 -507.03825 -1.6233353e-06 -2.0578256e-05 -0.00013269449 0.00014840274 -507.03825 0 31300 -507.03825 -507.03825 8.8779277e-08 -1.7322728e-07 -2.6565557e-07 7.0522069e-07 -507.03825 0 31400 -507.03825 -507.03825 -2.9112141e-10 3.0210234e-09 3.4022687e-10 -4.2346145e-09 -507.03825 0 31404 -507.03825 -507.03825 7.0813236e-11 9.1243729e-10 7.0168372e-10 -1.4016813e-09 -507.03825 0 Loop time of 1.93563 on 1 procs for 928 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 = -507.037873076 -507.038247486 -507.038247486 Force two-norm initial, final = 0.273621 3.76862e-12 Force max component initial, final = 0.185377 1.10886e-12 Final line search alpha, max atom move = 1 1.10886e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7463 | 1.7463 | 1.7463 | 0.0 | 90.22 Neigh | 0.033077 | 0.033077 | 0.033077 | 0.0 | 1.71 Comm | 0.038943 | 0.038943 | 0.038943 | 0.0 | 2.01 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.05 Other | | 0.116 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31404 -507.0924 -507.0924 4.7489461 385.82786 -5.6579262 -365.92309 -507.0924 0 31500 -507.09326 -507.09326 -0.64095813 -1.9456208 -2.9363415 2.9590879 -507.09326 0 31600 -507.09326 -507.09326 0.27693853 0.083514377 0.23859288 0.50870834 -507.09326 0 31700 -507.09326 -507.09326 0.4546072 1.0381914 0.64121431 -0.31558416 -507.09326 0 31800 -507.09326 -507.09326 -0.029025132 0.0019535284 -0.039088126 -0.049940798 -507.09326 0 31900 -507.09326 -507.09326 0.0026781486 0.0031014983 0.0010104143 0.0039225333 -507.09326 0 32000 -507.09326 -507.09326 1.330874e-05 0.00023933051 -0.00023742983 3.8025543e-05 -507.09326 0 32100 -507.09326 -507.09326 2.6599175e-07 5.6055665e-06 -2.7345932e-06 -2.072998e-06 -507.09326 0 32200 -507.09326 -507.09326 -5.0714778e-08 -1.1959573e-07 -6.3355256e-08 3.0806654e-08 -507.09326 0 32241 -507.09326 -507.09326 2.3680788e-09 1.4152531e-09 4.9440375e-09 7.4494587e-10 -507.09326 0 Loop time of 1.71106 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.092404835 -507.093259906 -507.093259906 Force two-norm initial, final = 0.437156 6.33966e-12 Force max component initial, final = 0.305191 3.91045e-12 Final line search alpha, max atom move = 1 3.91045e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5435 | 1.5435 | 1.5435 | 0.0 | 90.21 Neigh | 0.029824 | 0.029824 | 0.029824 | 0.0 | 1.74 Comm | 0.034462 | 0.034462 | 0.034462 | 0.0 | 2.01 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.05 Other | | 0.1021 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 32241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32241 -507.16809 -507.16809 15.57559 528.38811 11.88677 -493.54811 -507.16809 0 32300 -507.16952 -507.16952 -81.873572 -20.952259 -98.482762 -126.1857 -507.16952 0 32400 -507.16957 -507.16957 -1.4991756 0.017659894 1.027755 -5.5429418 -507.16957 0 32500 -507.16957 -507.16957 0.37643185 0.6322056 -0.057315527 0.55440546 -507.16957 0 32600 -507.16957 -507.16957 0.015458458 0.071029408 0.047955268 -0.072609302 -507.16957 0 32700 -507.16957 -507.16957 -1.9956798e-06 -2.0391247e-06 -2.445307e-05 2.0505155e-05 -507.16957 0 32800 -507.16957 -507.16957 6.5064636e-09 1.927279e-08 1.0804751e-08 -1.0558151e-08 -507.16957 0 32881 -507.16957 -507.16957 1.127648e-09 1.0354602e-09 6.0496281e-09 -3.7021442e-09 -507.16957 0 Loop time of 1.34267 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.168089185 -507.169573777 -507.169573777 Force two-norm initial, final = 0.593081 7.27398e-12 Force max component initial, final = 0.417884 4.78404e-12 Final line search alpha, max atom move = 1 4.78404e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1883 | 1.1883 | 1.1883 | 0.0 | 88.50 Neigh | 0.045916 | 0.045916 | 0.045916 | 0.0 | 3.42 Comm | 0.027858 | 0.027858 | 0.027858 | 0.0 | 2.07 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.05 Other | | 0.07976 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 32881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32881 -507.26338 -507.26338 10.842452 621.5036 33.570496 -622.54674 -507.26338 0 32900 -507.26538 -507.26538 -13.903088 35.885699 19.18164 -96.776604 -507.26538 0 33000 -507.26566 -507.26566 -3.0407786 2.796094 -14.015818 2.0973881 -507.26566 0 33100 -507.26566 -507.26566 3.277541 5.964325 2.7404807 1.1278175 -507.26566 0 33200 -507.26566 -507.26566 0.2722413 1.2503926 -0.27393808 -0.15973067 -507.26566 0 33300 -507.26566 -507.26566 0.0071427848 -0.012143679 0.025708576 0.0078634568 -507.26566 0 33400 -507.26566 -507.26566 1.6701817e-06 -1.7613696e-05 7.7207087e-06 1.4903532e-05 -507.26566 0 33500 -507.26566 -507.26566 -4.7192719e-10 -5.8447889e-08 1.0743598e-07 -5.0403875e-08 -507.26566 0 33600 -507.26566 -507.26566 -3.0535057e-09 2.0413996e-09 -7.7208007e-09 -3.481116e-09 -507.26566 0 33676 -507.26566 -507.26566 -3.5443808e-10 1.0530819e-09 -7.6479353e-10 -1.3516027e-09 -507.26566 0 Loop time of 1.65266 on 1 procs for 795 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.263380445 -507.265663861 -507.265663861 Force two-norm initial, final = 0.723075 1.83654e-12 Force max component initial, final = 0.492249 1.06877e-12 Final line search alpha, max atom move = 1 1.06877e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4784 | 1.4784 | 1.4784 | 0.0 | 89.46 Neigh | 0.040226 | 0.040226 | 0.040226 | 0.0 | 2.43 Comm | 0.034389 | 0.034389 | 0.034389 | 0.0 | 2.08 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.05 Other | | 0.09853 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33676 -507.37602 -507.37602 -27.09927 644.11788 53.001113 -778.4168 -507.37602 0 33700 -507.37906 -507.37906 1.4215056 26.822629 -112.94227 90.384157 -507.37906 0 33800 -507.37939 -507.37939 -1.6083601 0.1263638 5.9283588 -10.879803 -507.37939 0 33900 -507.37939 -507.37939 -0.18688122 -0.82052663 0.25662819 0.0032547904 -507.37939 0 34000 -507.37939 -507.37939 0.043456556 -0.22207748 0.53649296 -0.18404581 -507.37939 0 34100 -507.37939 -507.37939 -0.033669907 -0.034125599 -0.040939627 -0.025944496 -507.37939 0 34200 -507.37939 -507.37939 0.00012062733 0.00022673786 0.00019547472 -6.033059e-05 -507.37939 0 34300 -507.37939 -507.37939 -1.048128e-05 -1.7699487e-05 -4.7443501e-06 -9.0000039e-06 -507.37939 0 34400 -507.37939 -507.37939 3.3869504e-09 4.0746918e-09 5.251762e-09 8.3439752e-10 -507.37939 0 34500 -507.37939 -507.37939 6.0565091e-09 7.8715262e-09 9.1547939e-09 1.1432073e-09 -507.37939 0 34545 -507.37939 -507.37939 1.7304775e-09 -4.932407e-10 6.8713909e-09 -1.1867177e-09 -507.37939 0 Loop time of 1.77839 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 = -507.376023043 -507.379390032 -507.379390032 Force two-norm initial, final = 0.834127 5.8308e-12 Force max component initial, final = 0.615354 5.43118e-12 Final line search alpha, max atom move = 1 5.43118e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5895 | 1.5895 | 1.5895 | 0.0 | 89.38 Neigh | 0.04482 | 0.04482 | 0.04482 | 0.0 | 2.52 Comm | 0.036315 | 0.036315 | 0.036315 | 0.0 | 2.04 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.05 Other | | 0.1066 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34545 -507.504 -507.504 -113.47527 591.24496 68.614754 -1000.2855 -507.504 0 34600 -507.50882 -507.50882 12.79108 8.7905116 3.957905 25.624824 -507.50882 0 34700 -507.50897 -507.50897 1.0862622 0.22742829 3.3948611 -0.36350271 -507.50897 0 34800 -507.50897 -507.50897 -0.79195977 -0.47220018 0.69324604 -2.5969252 -507.50897 0 34900 -507.50897 -507.50897 -0.71216177 -0.76732098 -0.69746695 -0.67169738 -507.50897 0 35000 -507.50897 -507.50897 0.033118689 0.067381792 0.053520775 -0.021546502 -507.50897 0 35100 -507.50897 -507.50897 -6.7053283e-05 -0.00087753975 -0.0012750338 0.0019514137 -507.50897 0 35200 -507.50897 -507.50897 -1.3508306e-05 -1.2382532e-05 5.1406019e-07 -2.8656447e-05 -507.50897 0 35300 -507.50897 -507.50897 -1.8194844e-07 -7.271848e-07 -4.7597761e-07 6.573171e-07 -507.50897 0 35400 -507.50897 -507.50897 -6.0678122e-09 -2.0492667e-09 -8.4173724e-09 -7.7367975e-09 -507.50897 0 35488 -507.50897 -507.50897 3.5168337e-10 -2.2253926e-10 2.3172916e-09 -1.0397022e-09 -507.50897 0 Loop time of 1.95162 on 1 procs for 943 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.504002314 -507.508971958 -507.508971958 Force two-norm initial, final = 0.961985 4.56441e-12 Force max component initial, final = 0.79053 1.83093e-12 Final line search alpha, max atom move = 1 1.83093e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7424 | 1.7424 | 1.7424 | 0.0 | 89.28 Neigh | 0.049552 | 0.049552 | 0.049552 | 0.0 | 2.54 Comm | 0.040956 | 0.040956 | 0.040956 | 0.0 | 2.10 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.05 Other | | 0.1174 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35488 -507.64658 -507.64658 -220.71795 499.28373 80.215656 -1241.6532 -507.64658 0 35500 -507.65182 -507.65182 -103.84739 -311.25185 -25.288067 24.997739 -507.65182 0 35600 -507.65339 -507.65339 -9.5623477 -18.640173 -11.258762 1.211892 -507.65339 0 35700 -507.65341 -507.65341 2.8617775 3.5523959 -0.79042237 5.8233589 -507.65341 0 35800 -507.65341 -507.65341 0.21979982 0.53299676 -3.1759594 3.3023621 -507.65341 0 35900 -507.65341 -507.65341 -0.30899352 -0.63729341 0.022181033 -0.31186818 -507.65341 0 36000 -507.65341 -507.65341 0.18532908 0.31236334 0.04038363 0.20324028 -507.65341 0 36100 -507.65341 -507.65341 0.10207031 0.1301955 0.13781564 0.038199797 -507.65341 0 36200 -507.65341 -507.65341 -2.4055502e-05 0.00012491846 -0.00010088742 -9.6197547e-05 -507.65341 0 36300 -507.65341 -507.65341 -3.5287963e-08 5.8913458e-06 -5.8669634e-06 -1.3024627e-07 -507.65341 0 36400 -507.65341 -507.65341 -8.2828224e-10 1.0485327e-09 2.8539813e-09 -6.3873607e-09 -507.65341 0 36462 -507.65341 -507.65341 -8.3277701e-10 -1.8168817e-09 -3.5702485e-10 -3.2442443e-10 -507.65341 0 Loop time of 1.99774 on 1 procs for 974 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 = -507.646584617 -507.653412567 -507.653412567 Force two-norm initial, final = 1.10791 2.34287e-12 Force max component initial, final = 0.980949 1.43458e-12 Final line search alpha, max atom move = 1 1.43458e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7878 | 1.7878 | 1.7878 | 0.0 | 89.49 Neigh | 0.048511 | 0.048511 | 0.048511 | 0.0 | 2.43 Comm | 0.040975 | 0.040975 | 0.040975 | 0.0 | 2.05 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.05 Other | | 0.1192 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 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 : 36462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36462 -507.80354 -507.80354 -331.19335 361.60857 65.560513 -1420.7491 -507.80354 0 36500 -507.81143 -507.81143 -57.98753 -5.4906312 52.185768 -220.65773 -507.81143 0 36600 -507.81186 -507.81186 23.259203 16.181502 45.107863 8.4882442 -507.81186 0 36700 -507.81187 -507.81187 -0.0050902606 0.98269395 0.20514032 -1.203105 -507.81187 0 36800 -507.81187 -507.81187 0.39939741 -0.079252378 0.42975275 0.84769186 -507.81187 0 36900 -507.81187 -507.81187 0.0023873561 0.0060744113 -0.0050483819 0.006136039 -507.81187 0 37000 -507.81187 -507.81187 -0.00015201726 0.00015305074 -0.00039622589 -0.00021287664 -507.81187 0 37100 -507.81187 -507.81187 3.7103421e-08 -1.1261391e-07 1.1717609e-07 1.0674809e-07 -507.81187 0 37183 -507.81187 -507.81187 3.7322569e-09 9.1803914e-09 2.5127115e-09 -4.963321e-10 -507.81187 0 Loop time of 1.54118 on 1 procs for 721 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.803538135 -507.811866841 -507.811866841 Force two-norm initial, final = 1.21428 8.9185e-12 Force max component initial, final = 1.12199 7.24574e-12 Final line search alpha, max atom move = 1 7.24574e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3356 | 1.3356 | 1.3356 | 0.0 | 86.66 Neigh | 0.079975 | 0.079975 | 0.079975 | 0.0 | 5.19 Comm | 0.034344 | 0.034344 | 0.034344 | 0.0 | 2.23 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.05 Other | | 0.09027 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37183 -507.97289 -507.97289 -381.99083 204.71729 67.497424 -1418.1872 -507.97289 0 37200 -507.97892 -507.97892 -216.84768 -406.63386 -98.962135 -144.94704 -507.97892 0 37300 -507.98007 -507.98007 -4.0529056 18.397955 2.439374 -32.996045 -507.98007 0 37400 -507.98008 -507.98008 -2.0698592 -1.8198136 0.21604927 -4.6058132 -507.98008 0 37500 -507.98008 -507.98008 -0.7202103 0.30443643 -0.66653101 -1.7985363 -507.98008 0 37600 -507.98008 -507.98008 0.51610587 1.1747607 0.045999155 0.32755773 -507.98008 0 37700 -507.98008 -507.98008 0.039922805 0.0090343746 0.060998235 0.049735805 -507.98008 0 37800 -507.98008 -507.98008 0.00019202067 0.00032006512 3.2515854e-05 0.00022348105 -507.98008 0 37900 -507.98008 -507.98008 9.9647787e-07 9.6068754e-07 1.0857539e-06 9.4299216e-07 -507.98008 0 38000 -507.98008 -507.98008 -4.0963641e-09 -1.538234e-07 7.0888699e-08 7.0645605e-08 -507.98008 0 38052 -507.98008 -507.98008 -1.1867996e-08 -2.5803422e-08 -1.1266303e-08 1.4657351e-09 -507.98008 0 Loop time of 1.79033 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 = -507.972891727 -507.980080641 -507.980080641 Force two-norm initial, final = 1.18813 2.23518e-11 Force max component initial, final = 1.11949 2.03595e-11 Final line search alpha, max atom move = 1 2.03595e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5821 | 1.5821 | 1.5821 | 0.0 | 88.37 Neigh | 0.063915 | 0.063915 | 0.063915 | 0.0 | 3.57 Comm | 0.037605 | 0.037605 | 0.037605 | 0.0 | 2.10 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.06 Other | | 0.1055 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 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 : 38052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38052 -508.13827 -508.13827 -244.63948 142.80846 211.62101 -1088.3479 -508.13827 0 38100 -508.14151 -508.14151 -73.290719 -95.435057 -80.193412 -44.243688 -508.14151 0 38200 -508.1417 -508.1417 -21.172609 -19.265752 -13.028629 -31.223446 -508.1417 0 38300 -508.14171 -508.14171 6.9431186 9.2027178 8.4485218 3.1781161 -508.14171 0 38400 -508.14171 -508.14171 0.61465698 -0.13362221 0.126436 1.8511571 -508.14171 0 38500 -508.14171 -508.14171 0.0085286047 0.015131687 0.010826034 -0.00037190669 -508.14171 0 38600 -508.14171 -508.14171 0.00011371637 9.1858242e-05 0.00011004544 0.00013924542 -508.14171 0 38700 -508.14171 -508.14171 5.5702614e-07 1.7426804e-06 5.5905317e-06 -5.6621337e-06 -508.14171 0 38800 -508.14171 -508.14171 2.7583189e-08 2.4888189e-08 3.3258636e-08 2.4602742e-08 -508.14171 0 38876 -508.14171 -508.14171 3.6176676e-09 1.2538887e-09 4.9435334e-09 4.6555806e-09 -508.14171 0 Loop time of 1.8198 on 1 procs for 824 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 = -508.138268025 -508.141708966 -508.141708966 Force two-norm initial, final = 0.920696 6.48571e-12 Force max component initial, final = 0.858835 3.90002e-12 Final line search alpha, max atom move = 1 3.90002e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5066 | 1.5066 | 1.5066 | 0.0 | 82.79 Neigh | 0.16539 | 0.16539 | 0.16539 | 0.0 | 9.09 Comm | 0.043607 | 0.043607 | 0.043607 | 0.0 | 2.40 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.05 Other | | 0.1031 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 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 : 38876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38876 -508.28014 -508.28014 -219.65385 -67.975078 315.5866 -906.57306 -508.28014 0 38900 -508.282 -508.282 118.28846 -5.184898 82.352886 277.69739 -508.282 0 39000 -508.28216 -508.28216 -0.5553237 -0.11502429 1.1523933 -2.7033401 -508.28216 0 39100 -508.28216 -508.28216 -0.66773322 0.47643714 -1.3434529 -1.1361839 -508.28216 0 39200 -508.28216 -508.28216 0.068499184 -0.15087367 0.14390651 0.21246471 -508.28216 0 39300 -508.28216 -508.28216 -0.01434657 -0.013322096 -0.023908344 -0.0058092717 -508.28216 0 39400 -508.28216 -508.28216 -0.0017983575 -0.0032289827 -0.0018377049 -0.00032838489 -508.28216 0 39500 -508.28216 -508.28216 -5.9734881e-06 -4.7652208e-06 -7.2510801e-06 -5.9041635e-06 -508.28216 0 39579 -508.28216 -508.28216 -1.3970145e-06 -1.7059744e-06 -1.4497768e-06 -1.0352924e-06 -508.28216 0 Loop time of 1.46582 on 1 procs for 703 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.280137563 -508.282163618 -508.282163618 Force two-norm initial, final = 0.784422 1.94922e-09 Force max component initial, final = 0.715281 1.34586e-09 Final line search alpha, max atom move = 1 1.34586e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2921 | 1.2921 | 1.2921 | 0.0 | 88.15 Neigh | 0.053988 | 0.053988 | 0.053988 | 0.0 | 3.68 Comm | 0.031161 | 0.031161 | 0.031161 | 0.0 | 2.13 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.05 Other | | 0.08766 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39579 -508.39368 -508.39368 -281.29773 -366.71458 358.53337 -835.71198 -508.39368 0 39600 -508.39516 -508.39516 60.604547 233.2479 -29.848766 -21.585499 -508.39516 0 39700 -508.39533 -508.39533 6.3541236 20.10375 6.7595612 -7.800941 -508.39533 0 39800 -508.39533 -508.39533 1.1464391 1.306677 -0.23000696 2.3626474 -508.39533 0 39900 -508.39533 -508.39533 1.0223873 -0.33433607 1.7089086 1.6925895 -508.39533 0 40000 -508.39533 -508.39533 0.0085289626 -0.021430266 0.010902957 0.036114197 -508.39533 0 40100 -508.39533 -508.39533 0.00079010912 0.00063852749 0.00060854591 0.0011232539 -508.39533 0 40200 -508.39533 -508.39533 0.00016571772 0.00013674207 0.00018774115 0.00017266995 -508.39533 0 40300 -508.39533 -508.39533 3.0394049e-06 3.6646549e-06 2.5353697e-06 2.9181901e-06 -508.39533 0 40335 -508.39533 -508.39533 -2.1454458e-08 -7.7563974e-09 3.3476041e-10 -5.6941736e-08 -508.39533 0 Loop time of 1.54057 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.393676913 -508.395332101 -508.395332101 Force two-norm initial, final = 0.791568 1.17947e-10 Force max component initial, final = 0.659292 4.49256e-11 Final line search alpha, max atom move = 1 4.49256e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3645 | 1.3645 | 1.3645 | 0.0 | 88.57 Neigh | 0.051517 | 0.051517 | 0.051517 | 0.0 | 3.34 Comm | 0.032425 | 0.032425 | 0.032425 | 0.0 | 2.10 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.05 Other | | 0.09118 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40335 -508.47713 -508.47713 -300.95451 -577.11003 385.3106 -711.06411 -508.47713 0 40400 -508.47837 -508.47837 -31.661924 -46.027461 -44.951896 -4.0064146 -508.47837 0 40500 -508.47841 -508.47841 -13.017647 -17.752052 -19.562572 -1.7383166 -508.47841 0 40600 -508.47841 -508.47841 1.9135275 1.4713618 1.1476127 3.121608 -508.47841 0 40700 -508.47841 -508.47841 0.084144365 0.15098394 -0.036455187 0.13790434 -508.47841 0 40800 -508.47841 -508.47841 0.043004933 -0.20517507 -0.024733319 0.35892319 -508.47841 0 40900 -508.47841 -508.47841 -8.6970894e-05 7.0126764e-05 -0.00052415004 0.00019311059 -508.47841 0 41000 -508.47841 -508.47841 -1.9280861e-05 -1.0351339e-05 -2.5811779e-05 -2.1679464e-05 -508.47841 0 41100 -508.47841 -508.47841 4.8274127e-07 4.5375383e-07 3.9130177e-07 6.031682e-07 -508.47841 0 41155 -508.47841 -508.47841 1.6763227e-09 7.0185504e-09 1.1057168e-09 -3.0952992e-09 -508.47841 0 Loop time of 1.87856 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 = -508.477127369 -508.478414069 -508.478414069 Force two-norm initial, final = 0.796071 7.27778e-12 Force max component initial, final = 0.56087 5.53636e-12 Final line search alpha, max atom move = 1 5.53636e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5235 | 1.5235 | 1.5235 | 0.0 | 81.10 Neigh | 0.20423 | 0.20423 | 0.20423 | 0.0 | 10.87 Comm | 0.04523 | 0.04523 | 0.04523 | 0.0 | 2.41 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.05 Other | | 0.1044 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37182 ave 37182 max 37182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37182 Ave neighs/atom = 320.534 Neighbor list builds = 253 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41155 -508.52826 -508.52826 -227.16714 -635.54232 424.62769 -470.5868 -508.52826 0 41200 -508.52892 -508.52892 -12.437322 -14.833806 0.35099802 -22.829156 -508.52892 0 41300 -508.52894 -508.52894 -0.64393331 5.0194669 0.69209662 -7.6433634 -508.52894 0 41400 -508.52894 -508.52894 -0.36980809 1.0330235 0.82503398 -2.9674818 -508.52894 0 41500 -508.52894 -508.52894 0.24717627 0.82356696 1.6706405 -1.7526787 -508.52894 0 41600 -508.52894 -508.52894 0.088395726 0.14887308 0.21208108 -0.09576698 -508.52894 0 41700 -508.52894 -508.52894 -0.00079257345 0.0017561629 -0.00012024417 -0.0040136391 -508.52894 0 41800 -508.52894 -508.52894 -0.00025530567 6.083036e-05 0.00033092213 -0.0011576695 -508.52894 0 41900 -508.52894 -508.52894 -4.9139046e-08 -1.0037999e-05 5.3699391e-05 -4.3808809e-05 -508.52894 0 41979 -508.52894 -508.52894 6.9853542e-08 1.6251638e-07 4.6193339e-08 8.5090724e-10 -508.52894 0 Loop time of 1.69774 on 1 procs for 824 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.528264525 -508.528941634 -508.528941634 Force two-norm initial, final = 0.714084 1.39871e-10 Force max component initial, final = 0.501216 1.28185e-10 Final line search alpha, max atom move = 1 1.28185e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5116 | 1.5116 | 1.5116 | 0.0 | 89.04 Neigh | 0.04806 | 0.04806 | 0.04806 | 0.0 | 2.83 Comm | 0.034928 | 0.034928 | 0.034928 | 0.0 | 2.06 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.06 Other | | 0.102 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37030 ave 37030 max 37030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37030 Ave neighs/atom = 319.224 Neighbor list builds = 60 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 : 41979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41979 -508.54527 -508.54527 -80.011758 -565.60245 481.699 -156.13182 -508.54527 0 42000 -508.54545 -508.54545 -0.60837404 -2.3918976 0.12677212 0.44000334 -508.54545 0 42100 -508.54546 -508.54546 -3.8755646 -3.0262107 -2.6234832 -5.977 -508.54546 0 42200 -508.54547 -508.54547 -1.0538028 -0.45575478 -1.3319783 -1.3736753 -508.54547 0 42300 -508.54547 -508.54547 -2.1827821 -2.7503788 -0.88263469 -2.9153327 -508.54547 0 42400 -508.54547 -508.54547 0.0011096007 -0.024660765 0.018136618 0.0098529494 -508.54547 0 42500 -508.54547 -508.54547 2.0432648e-05 -0.0003492094 0.00032049888 9.0008472e-05 -508.54547 0 42600 -508.54547 -508.54547 3.7454589e-06 -3.8173076e-07 -8.1796854e-06 1.9797793e-05 -508.54547 0 42700 -508.54547 -508.54547 -6.4304568e-08 -8.7309446e-08 -9.9245005e-08 -6.359254e-09 -508.54547 0 42800 -508.54547 -508.54547 -3.36895e-08 -4.5075279e-08 -3.2330995e-08 -2.3662228e-08 -508.54547 0 42809 -508.54547 -508.54547 3.6982474e-10 3.2836253e-09 1.4868687e-08 -1.7042838e-08 -508.54547 0 Loop time of 1.67319 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.54526579 -508.545465952 -508.545465952 Force two-norm initial, final = 0.599724 2.24306e-11 Force max component initial, final = 0.446002 1.3439e-11 Final line search alpha, max atom move = 1 1.3439e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5258 | 1.5258 | 1.5258 | 0.0 | 91.19 Neigh | 0.01122 | 0.01122 | 0.01122 | 0.0 | 0.67 Comm | 0.033277 | 0.033277 | 0.033277 | 0.0 | 1.99 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.06 Other | | 0.1017 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 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 : 42809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42809 -508.53987 -508.53987 25.244749 10.328454 16.768297 48.637495 -508.53987 0 42900 -508.53987 -508.53987 -0.085579884 0.048620187 0.17066392 -0.47602376 -508.53987 0 43000 -508.53987 -508.53987 -0.26778225 -0.35278781 -0.24723745 -0.20332149 -508.53987 0 43010 -508.53987 -508.53987 -0.05993695 -0.019070671 0.042139934 -0.20288011 -508.53987 0 Loop time of 0.410883 on 1 procs for 201 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 = -508.539866981 -508.539872697 -508.539872697 Force two-norm initial, final = 0.0424194 0.000209803 Force max component initial, final = 0.038351 0.000159972 Final line search alpha, max atom move = 1 0.000159972 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37216 | 0.37216 | 0.37216 | 0.0 | 90.58 Neigh | 0.0052731 | 0.0052731 | 0.0052731 | 0.0 | 1.28 Comm | 0.0082185 | 0.0082185 | 0.0082185 | 0.0 | 2.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.05 Other | | 0.02497 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 43010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43010 -508.52284 -508.52284 70.877263 -469.95821 545.8612 136.7288 -508.52284 0 43100 -508.523 -508.523 0.13364377 -1.4326021 -3.9164486 5.7499821 -508.523 0 43200 -508.523 -508.523 0.32919167 0.61459928 -0.34804858 0.72102431 -508.523 0 43300 -508.523 -508.523 0.069666198 -0.07232521 -0.15930903 0.44063283 -508.523 0 43400 -508.523 -508.523 0.066390274 -0.28369892 0.32578634 0.15708339 -508.523 0 43500 -508.523 -508.523 1.1205315e-05 5.0784913e-05 -0.00029048817 0.0002733192 -508.523 0 43600 -508.523 -508.523 -2.5553903e-08 3.0803453e-07 -5.1474444e-07 1.300482e-07 -508.523 0 43700 -508.523 -508.523 2.7049243e-10 2.2534226e-08 -6.1176341e-09 -1.5605115e-08 -508.523 0 43750 -508.523 -508.523 2.0390487e-09 3.17732e-09 3.1306743e-09 -1.9084807e-10 -508.523 0 Loop time of 1.4946 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.522840545 -508.52300114 -508.52300114 Force two-norm initial, final = 0.578831 4.89818e-12 Force max component initial, final = 0.430422 2.50612e-12 Final line search alpha, max atom move = 1 2.50612e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3602 | 1.3602 | 1.3602 | 0.0 | 91.01 Neigh | 0.011761 | 0.011761 | 0.011761 | 0.0 | 0.79 Comm | 0.029843 | 0.029843 | 0.029843 | 0.0 | 2.00 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.05 Other | | 0.09188 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43750 -508.4757 -508.4757 155.13577 -418.48152 595.6638 288.22502 -508.4757 0 43800 -508.47596 -508.47596 4.5476237 -2.5655395 10.767454 5.440957 -508.47596 0 43900 -508.47597 -508.47597 0.62088623 0.70397657 0.54367853 0.6150036 -508.47597 0 44000 -508.47597 -508.47597 1.0732714 1.0322465 0.61653707 1.5710306 -508.47597 0 44100 -508.47597 -508.47597 0.030030526 0.05008927 0.047771457 -0.0077691484 -508.47597 0 44200 -508.47597 -508.47597 -0.000341513 0.002016835 0.0037533078 -0.0067946819 -508.47597 0 44300 -508.47597 -508.47597 -1.8314426e-07 -4.0299676e-06 4.2419791e-06 -7.614443e-07 -508.47597 0 44343 -508.47597 -508.47597 3.8619489e-08 1.5315106e-07 2.3751638e-07 -2.7480897e-07 -508.47597 0 Loop time of 1.22839 on 1 procs for 593 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 = -508.475698688 -508.47596691 -508.47596691 Force two-norm initial, final = 0.619312 4.10246e-10 Force max component initial, final = 0.46971 2.16702e-10 Final line search alpha, max atom move = 1 2.16702e-10 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1095 | 1.1095 | 1.1095 | 0.0 | 90.32 Neigh | 0.018532 | 0.018532 | 0.018532 | 0.0 | 1.51 Comm | 0.02483 | 0.02483 | 0.02483 | 0.0 | 2.02 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.06 Other | | 0.07465 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 44343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44343 -508.40288 -508.40288 191.72184 -394.21661 617.99469 351.38745 -508.40288 0 44400 -508.4032 -508.4032 6.6248014 2.8634483 20.387222 -3.3762666 -508.4032 0 44500 -508.4032 -508.4032 3.9343617 3.7791253 8.2139328 -0.18997294 -508.4032 0 44600 -508.4032 -508.4032 -0.00085673492 0.0016353419 -0.00083017207 -0.0033753746 -508.4032 0 44700 -508.4032 -508.4032 -8.3738057e-05 0.0001303285 0.00098369362 -0.0013652363 -508.4032 0 44800 -508.4032 -508.4032 3.9472115e-08 2.2913079e-07 9.6967671e-08 -2.0768212e-07 -508.4032 0 44857 -508.4032 -508.4032 -1.2977984e-09 -6.1403956e-10 -2.1258643e-09 -1.1534913e-09 -508.4032 0 Loop time of 1.05253 on 1 procs for 514 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.402878264 -508.403202417 -508.403202417 Force two-norm initial, final = 0.643387 2.58942e-12 Force max component initial, final = 0.487362 1.67624e-12 Final line search alpha, max atom move = 1 1.67624e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94803 | 0.94803 | 0.94803 | 0.0 | 90.07 Neigh | 0.019624 | 0.019624 | 0.019624 | 0.0 | 1.86 Comm | 0.021245 | 0.021245 | 0.021245 | 0.0 | 2.02 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.06 Other | | 0.06294 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44857 -508.31263 -508.31263 250.5191 -299.31539 601.08793 449.78477 -508.31263 0 44900 -508.31313 -508.31313 -3.7691452 -2.086384 6.5831801 -15.804232 -508.31313 0 45000 -508.31315 -508.31315 -4.9741262 -3.6006469 -5.5779083 -5.7438233 -508.31315 0 45100 -508.31315 -508.31315 1.5821669 3.8923647 1.2555817 -0.40144569 -508.31315 0 45200 -508.31315 -508.31315 0.19290391 -0.36165027 -0.010180463 0.95054247 -508.31315 0 45300 -508.31315 -508.31315 0.01137591 0.011276424 0.016951561 0.0058997442 -508.31315 0 45400 -508.31315 -508.31315 4.8002349e-06 7.3240681e-06 2.5463057e-06 4.5303308e-06 -508.31315 0 45500 -508.31315 -508.31315 4.9213532e-07 4.1754611e-07 -1.698179e-07 1.2286777e-06 -508.31315 0 45576 -508.31315 -508.31315 4.9946514e-09 8.6899825e-09 1.5136554e-10 6.1426061e-09 -508.31315 0 Loop time of 1.47836 on 1 procs for 719 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.312633668 -508.313147168 -508.313147168 Force two-norm initial, final = 0.642359 2.1266e-11 Force max component initial, final = 0.474081 6.85625e-12 Final line search alpha, max atom move = 1 6.85625e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3287 | 1.3287 | 1.3287 | 0.0 | 89.87 Neigh | 0.030262 | 0.030262 | 0.030262 | 0.0 | 2.05 Comm | 0.029852 | 0.029852 | 0.029852 | 0.0 | 2.02 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.05 Other | | 0.08865 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45576 -508.22012 -508.22012 373.87138 -55.180612 535.54254 641.25223 -508.22012 0 45600 -508.22125 -508.22125 -150.02703 -158.10501 -139.41944 -152.55664 -508.22125 0 45700 -508.22137 -508.22137 -2.21982 -1.82593 -4.1861007 -0.64742941 -508.22137 0 45800 -508.22137 -508.22137 -0.52836841 -1.257346 0.66079074 -0.98854997 -508.22137 0 45900 -508.22137 -508.22137 -0.17410774 -0.16184544 -0.39022803 0.029750268 -508.22137 0 46000 -508.22137 -508.22137 0.00071479379 0.0010181439 0.00085609698 0.00027014045 -508.22137 0 46100 -508.22137 -508.22137 2.7185761e-07 2.7420543e-07 2.6883656e-07 2.7253084e-07 -508.22137 0 46200 -508.22137 -508.22137 2.4742478e-08 3.2666867e-08 1.0298191e-08 3.1262376e-08 -508.22137 0 46274 -508.22137 -508.22137 -1.2235254e-09 2.0482695e-09 -4.9888756e-09 -7.2997012e-10 -508.22137 0 Loop time of 1.42754 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.220123676 -508.22136758 -508.22136758 Force two-norm initial, final = 0.674484 5.80295e-12 Force max component initial, final = 0.505836 3.93581e-12 Final line search alpha, max atom move = 1 3.93581e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.263 | 1.263 | 1.263 | 0.0 | 88.48 Neigh | 0.048924 | 0.048924 | 0.048924 | 0.0 | 3.43 Comm | 0.030726 | 0.030726 | 0.030726 | 0.0 | 2.15 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.06 Other | | 0.08382 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46274 -508.1436 -508.1436 392.33747 98.665964 417.56826 660.77818 -508.1436 0 46300 -508.14497 -508.14497 36.904742 -47.204017 91.906034 66.012209 -508.14497 0 46400 -508.1451 -508.1451 -7.2897865 -3.9067225 -4.4533462 -13.509291 -508.1451 0 46500 -508.1451 -508.1451 -3.3335769 -2.1673799 -1.1840573 -6.6492934 -508.1451 0 46600 -508.1451 -508.1451 -2.2842116 -1.5159396 -2.0144181 -3.3222772 -508.1451 0 46700 -508.1451 -508.1451 -0.18108958 -0.24360645 -0.29416536 -0.0054969258 -508.1451 0 46800 -508.1451 -508.1451 -0.067231106 -0.12211395 -0.090314939 0.01073557 -508.1451 0 46900 -508.1451 -508.1451 -0.11673904 -0.056919239 -0.091540466 -0.20175741 -508.1451 0 47000 -508.1451 -508.1451 -0.090194738 -0.13039689 -0.093097883 -0.047089438 -508.1451 0 47100 -508.1451 -508.1451 -5.1075439e-05 -5.8640803e-05 -4.3314288e-05 -5.1271224e-05 -508.1451 0 47200 -508.1451 -508.1451 7.4932899e-10 -6.5763354e-08 -2.0415379e-08 8.842672e-08 -508.1451 0 47253 -508.1451 -508.1451 -1.087252e-08 -8.1299255e-09 -1.2231504e-08 -1.2256132e-08 -508.1451 0 Loop time of 2.07309 on 1 procs for 979 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.143595141 -508.145098443 -508.145098443 Force two-norm initial, final = 0.639905 1.94138e-11 Force max component initial, final = 0.521373 9.67129e-12 Final line search alpha, max atom move = 1 9.67129e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8185 | 1.8185 | 1.8185 | 0.0 | 87.72 Neigh | 0.086853 | 0.086853 | 0.086853 | 0.0 | 4.19 Comm | 0.044502 | 0.044502 | 0.044502 | 0.0 | 2.15 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.05 Other | | 0.1219 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 47253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47253 -508.08898 -508.08898 207.83404 -49.128794 262.48768 410.14324 -508.08898 0 47300 -508.08959 -508.08959 35.067758 64.528248 18.567252 22.107775 -508.08959 0 47400 -508.08962 -508.08962 -2.7716475 3.5960615 -5.1209876 -6.7900163 -508.08962 0 47500 -508.08962 -508.08962 0.31545631 0.5230458 0.20142233 0.22190081 -508.08962 0 47600 -508.08962 -508.08962 -0.020868454 -0.13625913 -0.06291175 0.13656552 -508.08962 0 47700 -508.08962 -508.08962 -0.0053721127 -0.0049985241 -0.0066440431 -0.0044737708 -508.08962 0 47800 -508.08962 -508.08962 -0.0046189971 -0.0068539871 -0.0016886459 -0.0053143582 -508.08962 0 47900 -508.08962 -508.08962 -0.0014167478 -0.00080848364 -0.00088385307 -0.0025579067 -508.08962 0 48000 -508.08962 -508.08962 1.2267738e-06 1.8194065e-06 1.7770809e-06 8.3834032e-08 -508.08962 0 48100 -508.08962 -508.08962 4.5811262e-08 4.4596214e-08 1.3352059e-07 -4.0683018e-08 -508.08962 0 48195 -508.08962 -508.08962 -7.9153916e-11 1.1122017e-08 1.1457869e-10 -1.1474058e-08 -508.08962 0 Loop time of 1.94255 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.088982476 -508.089622595 -508.089622595 Force two-norm initial, final = 0.398346 1.3057e-11 Force max component initial, final = 0.323709 9.05625e-12 Final line search alpha, max atom move = 1 9.05625e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7525 | 1.7525 | 1.7525 | 0.0 | 90.22 Neigh | 0.033626 | 0.033626 | 0.033626 | 0.0 | 1.73 Comm | 0.039068 | 0.039068 | 0.039068 | 0.0 | 2.01 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.05 Other | | 0.1161 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48195 -508.05352 -508.05352 43.259533 -143.3485 119.39132 153.73578 -508.05352 0 48200 -508.05358 -508.05358 -61.371426 -135.77135 -0.98536889 -47.35756 -508.05358 0 48300 -508.05362 -508.05362 -3.4163141 0.077959703 -3.7304287 -6.5964734 -508.05362 0 48400 -508.05362 -508.05362 -1.0146532 -3.1903174 -0.50693723 0.6532949 -508.05362 0 48500 -508.05362 -508.05362 0.23883254 0.47792847 -0.84768695 1.0862561 -508.05362 0 48600 -508.05362 -508.05362 -0.65061786 -1.0522497 -0.38022407 -0.51937979 -508.05362 0 48700 -508.05362 -508.05362 -3.8079824e-05 4.8176111e-05 -2.1953733e-05 -0.00014046185 -508.05362 0 48800 -508.05362 -508.05362 -3.3245379e-06 -2.3347224e-05 -3.0651888e-05 4.4025498e-05 -508.05362 0 48900 -508.05362 -508.05362 4.6964775e-08 4.6033485e-08 5.3296571e-08 4.156427e-08 -508.05362 0 48980 -508.05362 -508.05362 1.0083709e-08 2.010561e-08 -4.9072773e-09 1.5052796e-08 -508.05362 0 Loop time of 1.60641 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.053515346 -508.053624339 -508.053624339 Force two-norm initial, final = 0.194627 2.30114e-11 Force max component initial, final = 0.121358 1.5873e-11 Final line search alpha, max atom move = 1 1.5873e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4659 | 1.4659 | 1.4659 | 0.0 | 91.25 Neigh | 0.011038 | 0.011038 | 0.011038 | 0.0 | 0.69 Comm | 0.031931 | 0.031931 | 0.031931 | 0.0 | 1.99 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.05 Other | | 0.09654 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48980 -508.037 -508.037 -38.006991 -75.723877 0.15831296 -38.45541 -508.037 0 49000 -508.03703 -508.03703 0.87311944 -0.035296415 -9.2597389 11.914394 -508.03703 0 49100 -508.03703 -508.03703 0.12989679 -0.044835564 0.20874402 0.22578191 -508.03703 0 49200 -508.03703 -508.03703 0.00085842772 0.12674086 0.017997065 -0.14216264 -508.03703 0 49300 -508.03703 -508.03703 0.011673961 0.0076773676 0.015960788 0.011383729 -508.03703 0 49400 -508.03703 -508.03703 0.00016577293 0.00016911322 0.00017110892 0.00015709666 -508.03703 0 49500 -508.03703 -508.03703 -2.8844224e-08 -6.865433e-08 -3.4902332e-08 1.702399e-08 -508.03703 0 49600 -508.03703 -508.03703 1.8285264e-09 -1.2615813e-09 -8.4059088e-11 6.8312196e-09 -508.03703 0 Loop time of 1.24217 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.037004842 -508.037030086 -508.037030086 Force two-norm initial, final = 0.0700818 5.74453e-12 Force max component initial, final = 0.0597787 5.39267e-12 Final line search alpha, max atom move = 1 5.39267e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1378 | 1.1378 | 1.1378 | 0.0 | 91.60 Neigh | 0.0045409 | 0.0045409 | 0.0045409 | 0.0 | 0.37 Comm | 0.024154 | 0.024154 | 0.024154 | 0.0 | 1.94 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.05 Other | | 0.07486 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 49600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49600 -508.04085 -508.04085 -125.44974 -48.223199 -124.63742 -203.4886 -508.04085 0 49700 -508.04114 -508.04114 -16.646561 -6.7532222 -12.56453 -30.621931 -508.04114 0 49800 -508.04114 -508.04114 0.37595495 -0.79905272 2.1039435 -0.17702595 -508.04114 0 49900 -508.04114 -508.04114 0.18571708 0.61701272 0.2541941 -0.31405559 -508.04114 0 50000 -508.04114 -508.04114 0.0043669504 0.0052869984 0.0054679285 0.0023459242 -508.04114 0 50100 -508.04114 -508.04114 -2.6304076e-07 3.6308122e-06 -2.1353091e-06 -2.2846254e-06 -508.04114 0 50200 -508.04114 -508.04114 -2.4929139e-08 2.0196239e-08 -2.3788419e-08 -7.1195236e-08 -508.04114 0 50300 -508.04114 -508.04114 -9.2287338e-12 7.1837102e-09 -1.1877094e-08 4.6656981e-09 -508.04114 0 50400 -508.04114 -508.04114 2.4409944e-09 6.2835661e-09 2.1993887e-09 -1.1599716e-09 -508.04114 0 50412 -508.04114 -508.04114 9.7603225e-10 1.3521159e-09 1.4763067e-09 9.9674188e-11 -508.04114 0 Loop time of 1.70624 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.040851539 -508.041142255 -508.041142255 Force two-norm initial, final = 0.203895 1.88356e-12 Force max component initial, final = 0.160635 1.16527e-12 Final line search alpha, max atom move = 1 1.16527e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5272 | 1.5272 | 1.5272 | 0.0 | 89.50 Neigh | 0.041838 | 0.041838 | 0.041838 | 0.0 | 2.45 Comm | 0.035016 | 0.035016 | 0.035016 | 0.0 | 2.05 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.05 Other | | 0.1012 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50412 -508.06753 -508.06753 -252.05462 -131.44215 -269.64257 -355.07914 -508.06753 0 50500 -508.06844 -508.06844 12.435924 6.2173749 30.522899 0.56749694 -508.06844 0 50600 -508.06844 -508.06844 -0.66780894 -0.2200606 -0.41417367 -1.3691925 -508.06844 0 50700 -508.06844 -508.06844 -2.50656 -1.5494982 -2.85397 -3.1162117 -508.06844 0 50800 -508.06844 -508.06844 -0.28813205 -1.0950265 -0.068661821 0.29929222 -508.06844 0 50873 -508.06844 -508.06844 0.082055008 0.14112424 0.032250032 0.072790755 -508.06844 0 Loop time of 0.959841 on 1 procs for 461 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.067531167 -508.068444582 -508.068444582 Force two-norm initial, final = 0.38597 0.000130309 Force max component initial, final = 0.280266 0.000111369 Final line search alpha, max atom move = 1 0.000111369 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85493 | 0.85493 | 0.85493 | 0.0 | 89.07 Neigh | 0.02908 | 0.02908 | 0.02908 | 0.0 | 3.03 Comm | 0.019696 | 0.019696 | 0.019696 | 0.0 | 2.05 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.06 Other | | 0.05552 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37534 ave 37534 max 37534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37534 Ave neighs/atom = 323.569 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50873 -508.11675 -508.11675 -251.0109 -11.713286 -400.38963 -340.92977 -508.11675 0 50900 -508.11764 -508.11764 15.181985 10.221844 16.738707 18.585403 -508.11764 0 51000 -508.11774 -508.11774 11.561915 21.064609 15.81558 -2.1944447 -508.11774 0 51100 -508.11774 -508.11774 2.8418259 -0.36442474 4.3435959 4.5463064 -508.11774 0 51200 -508.11774 -508.11774 -1.238832 -1.9764833 0.75359327 -2.493606 -508.11774 0 51300 -508.11774 -508.11774 -0.13271105 -0.024571088 -0.18911013 -0.18445193 -508.11774 0 51400 -508.11774 -508.11774 -0.00047619445 -0.00043801903 0.0018783044 -0.0028688687 -508.11774 0 51500 -508.11774 -508.11774 -1.2193986e-05 -6.6791645e-05 4.5397219e-05 -1.5187532e-05 -508.11774 0 51600 -508.11774 -508.11774 -1.8183027e-07 4.0224002e-07 -7.9854858e-07 -1.4918224e-07 -508.11774 0 51700 -508.11774 -508.11774 -8.7463203e-09 -9.7873907e-09 -1.1909136e-08 -4.5424347e-09 -508.11774 0 51768 -508.11774 -508.11774 6.2718687e-09 9.7226501e-09 5.0806883e-09 4.0122675e-09 -508.11774 0 Loop time of 1.88172 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.116753812 -508.117743416 -508.117743416 Force two-norm initial, final = 0.435514 9.674e-12 Force max component initial, final = 0.315952 7.67029e-12 Final line search alpha, max atom move = 1 7.67029e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6768 | 1.6768 | 1.6768 | 0.0 | 89.11 Neigh | 0.056298 | 0.056298 | 0.056298 | 0.0 | 2.99 Comm | 0.038273 | 0.038273 | 0.038273 | 0.0 | 2.03 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.05 Other | | 0.1091 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 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 : 51768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51768 -508.17568 -508.17568 -50.878815 362.87786 -490.44536 -25.068948 -508.17568 0 51800 -508.17593 -508.17593 11.707709 -26.476635 18.293191 43.306571 -508.17593 0 51900 -508.17594 -508.17594 1.4734788 1.4523811 -3.9246901 6.8927453 -508.17594 0 52000 -508.17595 -508.17595 0.60171179 -2.2841721 4.6986959 -0.60938839 -508.17595 0 52100 -508.17595 -508.17595 -1.3534625 -2.7572957 -0.83095577 -0.47213618 -508.17595 0 52200 -508.17595 -508.17595 -0.5595059 -0.19810478 -0.75905351 -0.72135942 -508.17595 0 52300 -508.17595 -508.17595 -0.089532581 0.052202713 -0.18812741 -0.13267305 -508.17595 0 52400 -508.17595 -508.17595 -0.0033987991 0.0030258562 -0.0072398877 -0.0059823657 -508.17595 0 52500 -508.17595 -508.17595 0.00046880506 0.00054276883 0.00040433642 0.00045930991 -508.17595 0 52600 -508.17595 -508.17595 -2.1298137e-07 -4.0285445e-07 -3.7233451e-09 -2.3236632e-07 -508.17595 0 52700 -508.17595 -508.17595 -2.1450372e-09 -5.4908579e-09 4.3772253e-09 -5.3214789e-09 -508.17595 0 52796 -508.17595 -508.17595 1.9771933e-09 1.3048329e-09 3.5146451e-09 1.1121018e-09 -508.17595 0 Loop time of 2.19608 on 1 procs for 1028 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.175680027 -508.175946067 -508.175946067 Force two-norm initial, final = 0.486626 5.80638e-12 Force max component initial, final = 0.386926 2.77332e-12 Final line search alpha, max atom move = 1 2.77332e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9538 | 1.9538 | 1.9538 | 0.0 | 88.97 Neigh | 0.067096 | 0.067096 | 0.067096 | 0.0 | 3.06 Comm | 0.045131 | 0.045131 | 0.045131 | 0.0 | 2.06 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.05 Other | | 0.1286 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37286 ave 37286 max 37286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37286 Ave neighs/atom = 321.431 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52796 -508.22752 -508.22752 86.358996 589.04461 -537.1288 207.16118 -508.22752 0 52800 -508.22767 -508.22767 145.82683 63.767464 185.14842 188.56461 -508.22767 0 52900 -508.22773 -508.22773 -2.320661 -2.891967 -1.2835926 -2.7864233 -508.22773 0 53000 -508.22773 -508.22773 -0.23608107 -0.47531271 0.27434624 -0.50727674 -508.22773 0 53100 -508.22773 -508.22773 0.12085387 0.10426571 0.049276977 0.20901891 -508.22773 0 53200 -508.22773 -508.22773 0.00024124689 -9.6332919e-05 0.0037790553 -0.0029589817 -508.22773 0 53300 -508.22773 -508.22773 1.9967849e-07 -1.2280768e-06 3.4751256e-07 1.4795997e-06 -508.22773 0 53400 -508.22773 -508.22773 -2.1575028e-08 -3.4641461e-08 -3.3705772e-08 3.6221473e-09 -508.22773 0 53402 -508.22773 -508.22773 5.609006e-09 6.9761469e-09 6.5377668e-09 3.3131044e-09 -508.22773 0 Loop time of 1.28242 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.227517215 -508.227732004 -508.227732004 Force two-norm initial, final = 0.650395 8.70071e-12 Force max component initial, final = 0.464693 5.50228e-12 Final line search alpha, max atom move = 1 5.50228e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1472 | 1.1472 | 1.1472 | 0.0 | 89.46 Neigh | 0.032524 | 0.032524 | 0.032524 | 0.0 | 2.54 Comm | 0.026211 | 0.026211 | 0.026211 | 0.0 | 2.04 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.06 Other | | 0.07559 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53402 -508.26417 -508.26417 108.67512 637.52737 -554.19155 242.68955 -508.26417 0 53500 -508.26442 -508.26442 -0.57200674 0.60983849 -3.0879488 0.76209009 -508.26442 0 53600 -508.26442 -508.26442 0.43516344 -0.71789486 0.70519836 1.3181868 -508.26442 0 53700 -508.26442 -508.26442 -0.0034444876 -0.079668893 -0.29917625 0.36851168 -508.26442 0 53800 -508.26442 -508.26442 -0.0087033443 0.034759789 0.035805947 -0.096675768 -508.26442 0 53900 -508.26442 -508.26442 -0.00025831665 0.0034847408 -0.00056203976 -0.0036976509 -508.26442 0 53993 -508.26442 -508.26442 1.6395641e-06 5.0032987e-07 -4.2501253e-06 8.6684876e-06 -508.26442 0 Loop time of 1.20751 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.264174171 -508.264423243 -508.264423243 Force two-norm initial, final = 0.6938 3.32559e-08 Force max component initial, final = 0.502976 6.83886e-09 Final line search alpha, max atom move = 1 6.83886e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0948 | 1.0948 | 1.0948 | 0.0 | 90.67 Neigh | 0.016125 | 0.016125 | 0.016125 | 0.0 | 1.34 Comm | 0.024084 | 0.024084 | 0.024084 | 0.0 | 1.99 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.05 Other | | 0.07173 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53993 -508.28163 -508.28163 58.498316 603.12561 -556.86562 129.23496 -508.28163 0 54000 -508.28179 -508.28179 -6.9460627 -8.4794617 -13.040946 0.6822197 -508.28179 0 54100 -508.28182 -508.28182 -0.88291873 0.89890283 -0.63064049 -2.9170185 -508.28182 0 54200 -508.28182 -508.28182 -0.094139388 -0.064582857 -0.15593983 -0.061895473 -508.28182 0 54300 -508.28182 -508.28182 -0.0013794191 -0.0041062433 0.011910025 -0.011942039 -508.28182 0 54400 -508.28182 -508.28182 2.8462727e-07 -3.9658439e-06 -4.9592625e-06 9.7789883e-06 -508.28182 0 54500 -508.28182 -508.28182 -4.3671792e-09 -3.1228541e-09 -5.141889e-09 -4.8367945e-09 -508.28182 0 54501 -508.28182 -508.28182 1.3983912e-09 -6.2363862e-10 -4.5711427e-10 5.2759265e-09 -508.28182 0 Loop time of 1.03585 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.281633544 -508.281820975 -508.281820975 Force two-norm initial, final = 0.6559 5.42649e-12 Force max component initial, final = 0.47588 4.16278e-12 Final line search alpha, max atom move = 1 4.16278e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93943 | 0.93943 | 0.93943 | 0.0 | 90.69 Neigh | 0.014735 | 0.014735 | 0.014735 | 0.0 | 1.42 Comm | 0.020293 | 0.020293 | 0.020293 | 0.0 | 1.96 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.06 Other | | 0.06067 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 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 : 54501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54501 -508.27741 -508.27741 -17.505318 542.29385 -557.85604 -36.953758 -508.27741 0 54600 -508.27756 -508.27756 0.52287915 0.44588074 -4.7074627 5.8302194 -508.27756 0 54700 -508.27756 -508.27756 0.18513776 2.0333238 -0.41551718 -1.0623934 -508.27756 0 54800 -508.27756 -508.27756 1.7094167 1.3973732 1.9122429 1.818634 -508.27756 0 54900 -508.27756 -508.27756 0.020160765 -0.094924789 -0.027099155 0.18250624 -508.27756 0 55000 -508.27756 -508.27756 0.014933984 0.0081095208 0.019394473 0.01729796 -508.27756 0 55100 -508.27756 -508.27756 2.4995831e-06 6.950744e-06 -1.39457e-05 1.4493706e-05 -508.27756 0 55200 -508.27756 -508.27756 5.1253658e-07 -2.3249093e-06 -3.1793441e-06 7.0418632e-06 -508.27756 0 55300 -508.27756 -508.27756 3.4155887e-08 1.9958475e-08 -2.2072767e-08 1.0458195e-07 -508.27756 0 55314 -508.27756 -508.27756 2.4415197e-09 -2.0389141e-09 -2.3720985e-10 9.600683e-09 -508.27756 0 Loop time of 1.68864 on 1 procs for 813 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.27740596 -508.277559374 -508.277559374 Force two-norm initial, final = 0.614691 1.2263e-11 Force max component initial, final = 0.440183 7.57555e-12 Final line search alpha, max atom move = 1 7.57555e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5429 | 1.5429 | 1.5429 | 0.0 | 91.37 Neigh | 0.010416 | 0.010416 | 0.010416 | 0.0 | 0.62 Comm | 0.032872 | 0.032872 | 0.032872 | 0.0 | 1.95 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.05 Other | | 0.1013 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37222 ave 37222 max 37222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37222 Ave neighs/atom = 320.879 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55314 -508.24946 -508.24946 -55.474471 487.4299 -556.1733 -97.680016 -508.24946 0 55400 -508.24962 -508.24962 -2.1650464 -1.7689866 2.0911581 -6.8173107 -508.24962 0 55500 -508.24962 -508.24962 1.8685836 0.78905892 2.3955431 2.4211488 -508.24962 0 55600 -508.24962 -508.24962 0.14185998 0.86797422 -0.1603994 -0.28199486 -508.24962 0 55700 -508.24962 -508.24962 0.31337831 0.48035887 0.25696899 0.20280709 -508.24962 0 55800 -508.24962 -508.24962 0.00080242903 0.00036474037 -0.00052775211 0.0025702988 -508.24962 0 55900 -508.24962 -508.24962 0.00017400538 0.0001109795 0.00021333716 0.00019769947 -508.24962 0 56000 -508.24962 -508.24962 7.7725487e-06 8.3056351e-06 9.1745668e-06 5.8374442e-06 -508.24962 0 56100 -508.24962 -508.24962 -8.1833425e-09 -6.4686863e-09 -2.2381919e-08 4.3005781e-09 -508.24962 0 56140 -508.24962 -508.24962 -1.2856194e-08 -4.9158772e-08 -1.0592842e-08 2.1183032e-08 -508.24962 0 Loop time of 1.71916 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.249461636 -508.24962146 -508.24962146 Force two-norm initial, final = 0.589711 5.34266e-11 Force max component initial, final = 0.438849 3.8777e-11 Final line search alpha, max atom move = 1 3.8777e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5796 | 1.5796 | 1.5796 | 0.0 | 91.88 Neigh | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.08 Comm | 0.033138 | 0.033138 | 0.033138 | 0.0 | 1.93 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.05 Other | | 0.1039 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37078 ave 37078 max 37078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37078 Ave neighs/atom = 319.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56140 -508.19593 -508.19593 -49.752828 395.27955 -546.3781 1.8400672 -508.19593 0 56200 -508.19623 -508.19623 4.1214335 7.1220088 1.9965018 3.2457898 -508.19623 0 56300 -508.19623 -508.19623 0.49078597 0.25032409 1.2249324 -0.0028985881 -508.19623 0 56400 -508.19623 -508.19623 0.35191821 -0.035437287 0.49184543 0.59934649 -508.19623 0 56500 -508.19623 -508.19623 -0.049594614 -0.040563519 -0.043961286 -0.064259038 -508.19623 0 56600 -508.19623 -508.19623 -0.0014125867 0.01271483 -0.0019843621 -0.014968228 -508.19623 0 56700 -508.19623 -508.19623 -0.0049339603 -0.0095729801 -0.0056711571 0.00044225627 -508.19623 0 56800 -508.19623 -508.19623 -7.9200463e-05 -0.00019420109 -0.00013878207 9.5381768e-05 -508.19623 0 56900 -508.19623 -508.19623 4.8035567e-08 -1.2741448e-06 1.2426843e-06 1.7556725e-07 -508.19623 0 57000 -508.19623 -508.19623 -4.1703714e-09 -7.6196846e-09 1.4242064e-09 -6.3156361e-09 -508.19623 0 57052 -508.19623 -508.19623 -8.0312169e-10 -8.9838283e-10 -9.2726278e-10 -5.8371947e-10 -508.19623 0 Loop time of 1.85542 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 = -508.195932788 -508.196228108 -508.196228108 Force two-norm initial, final = 0.537964 1.93778e-12 Force max component initial, final = 0.431104 7.31806e-13 Final line search alpha, max atom move = 1 7.31806e-13 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7005 | 1.7005 | 1.7005 | 0.0 | 91.65 Neigh | 0.0074298 | 0.0074298 | 0.0074298 | 0.0 | 0.40 Comm | 0.035837 | 0.035837 | 0.035837 | 0.0 | 1.93 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.05 Other | | 0.1104 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37074 ave 37074 max 37074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37074 Ave neighs/atom = 319.603 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57052 -508.11592 -508.11592 -42.447467 222.06037 -525.90914 176.50637 -508.11592 0 57100 -508.11649 -508.11649 -12.52741 -4.8402603 -8.9947379 -23.747233 -508.11649 0 57200 -508.1165 -508.1165 -0.64901735 3.734465 2.5640926 -8.2456096 -508.1165 0 57300 -508.1165 -508.1165 -1.413097 -0.92089659 -0.20116498 -3.1172294 -508.1165 0 57400 -508.1165 -508.1165 -3.0978693 -3.4375264 -2.9681316 -2.8879498 -508.1165 0 57500 -508.1165 -508.1165 -0.011461513 -0.026505299 -0.01627334 0.0083940994 -508.1165 0 57600 -508.1165 -508.1165 0.0042590405 0.002887843 0.007084512 0.0028047664 -508.1165 0 57700 -508.1165 -508.1165 -0.00016298469 -0.00022827127 -6.2830673e-05 -0.00019785212 -508.1165 0 57800 -508.1165 -508.1165 -2.9386567e-07 -3.2749986e-07 -2.5586665e-07 -2.9823049e-07 -508.1165 0 57900 -508.1165 -508.1165 9.6201967e-09 5.1765277e-09 5.3896899e-09 1.8294373e-08 -508.1165 0 57985 -508.1165 -508.1165 -3.4192e-10 1.8987491e-10 -1.3874474e-09 1.7181246e-10 -508.1165 0 Loop time of 1.98338 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.115917242 -508.116499618 -508.116499618 Force two-norm initial, final = 0.486472 1.7105e-12 Force max component initial, final = 0.414948 1.09496e-12 Final line search alpha, max atom move = 1 1.09496e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7389 | 1.7389 | 1.7389 | 0.0 | 87.67 Neigh | 0.088304 | 0.088304 | 0.088304 | 0.0 | 4.45 Comm | 0.041815 | 0.041815 | 0.041815 | 0.0 | 2.11 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.05 Other | | 0.1131 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37110 ave 37110 max 37110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37110 Ave neighs/atom = 319.914 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 : 57985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57985 -508.00977 -508.00977 -33.454976 0.52031408 -483.45061 382.56537 -508.00977 0 58000 -508.01072 -508.01072 13.623923 20.491923 19.841156 0.53868962 -508.01072 0 58100 -508.01083 -508.01083 -1.7093636 14.333121 -25.414744 5.9535327 -508.01083 0 58200 -508.01084 -508.01084 0.25271024 -3.5753814 1.8900714 2.4434407 -508.01084 0 58300 -508.01084 -508.01084 -0.49044418 -0.73709249 -2.459439 1.7251989 -508.01084 0 58400 -508.01084 -508.01084 0.025500847 0.033769299 0.025384978 0.017348263 -508.01084 0 58500 -508.01084 -508.01084 -0.00089668368 0.00046620084 -0.0014752139 -0.001681038 -508.01084 0 58600 -508.01084 -508.01084 -1.0961313e-05 3.2586634e-08 -4.5975813e-06 -2.8318944e-05 -508.01084 0 58700 -508.01084 -508.01084 -2.2025692e-07 1.8267306e-08 -2.3851549e-07 -4.4052259e-07 -508.01084 0 58800 -508.01084 -508.01084 -9.0101343e-09 -6.0603469e-10 -1.1724841e-08 -1.4699528e-08 -508.01084 0 58900 -508.01084 -508.01084 3.0366286e-09 3.3547966e-09 2.6648415e-09 3.0902478e-09 -508.01084 0 58960 -508.01084 -508.01084 1.9436538e-09 -5.9206314e-10 5.4045068e-09 1.0185178e-09 -508.01084 0 Loop time of 2.03971 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.009774184 -508.01083878 -508.01083878 Force two-norm initial, final = 0.51154 4.66105e-12 Force max component initial, final = 0.381449 4.26513e-12 Final line search alpha, max atom move = 1 4.26513e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8271 | 1.8271 | 1.8271 | 0.0 | 89.58 Neigh | 0.051397 | 0.051397 | 0.051397 | 0.0 | 2.52 Comm | 0.041123 | 0.041123 | 0.041123 | 0.0 | 2.02 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.05 Other | | 0.1188 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37130 ave 37130 max 37130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37130 Ave neighs/atom = 320.086 Neighbor list builds = 70 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58960 -507.88075 -507.88075 33.810521 -163.1752 -394.38556 658.99233 -507.88075 0 59000 -507.88289 -507.88289 9.0977251 10.339278 3.1731801 13.780717 -507.88289 0 59100 -507.88299 -507.88299 0.67189218 2.9690212 0.21295255 -1.1662973 -507.88299 0 59200 -507.88299 -507.88299 1.5993096 1.8643442 1.656869 1.2767155 -507.88299 0 59300 -507.88299 -507.88299 -0.0025630131 -0.046825886 0.076316263 -0.037179417 -507.88299 0 59400 -507.88299 -507.88299 -0.00021676244 0.0020985755 -0.0052281794 0.0024793165 -507.88299 0 59500 -507.88299 -507.88299 -1.59467e-05 -1.2298308e-05 -2.1456993e-05 -1.4084798e-05 -507.88299 0 59600 -507.88299 -507.88299 -2.0003781e-06 -2.2310153e-06 -1.7633035e-06 -2.0068155e-06 -507.88299 0 59700 -507.88299 -507.88299 3.8053088e-09 2.6557917e-09 6.0220629e-09 2.7380719e-09 -507.88299 0 59727 -507.88299 -507.88299 -3.9460016e-10 -1.9830796e-09 -1.846221e-09 2.6455001e-09 -507.88299 0 Loop time of 1.59648 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.880751199 -507.882993827 -507.882993827 Force two-norm initial, final = 0.655749 3.48867e-12 Force max component initial, final = 0.519969 2.08701e-12 Final line search alpha, max atom move = 1 2.08701e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4262 | 1.4262 | 1.4262 | 0.0 | 89.33 Neigh | 0.044102 | 0.044102 | 0.044102 | 0.0 | 2.76 Comm | 0.032543 | 0.032543 | 0.032543 | 0.0 | 2.04 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.05 Other | | 0.09264 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37154 ave 37154 max 37154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37154 Ave neighs/atom = 320.293 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59727 -507.73907 -507.73907 191.64659 -202.52854 -253.10214 1030.5704 -507.73907 0 59800 -507.74416 -507.74416 -4.2789433 4.8585335 -0.62784802 -17.067515 -507.74416 0 59900 -507.74424 -507.74424 3.1683111 3.2690288 1.0615192 5.1743854 -507.74424 0 60000 -507.74425 -507.74425 1.6827939 -0.91245524 2.1412315 3.8196054 -507.74425 0 60100 -507.74425 -507.74425 -0.013455964 0.37302326 -0.62784618 0.21445503 -507.74425 0 60200 -507.74425 -507.74425 0.26365544 0.071062967 0.29681888 0.42308447 -507.74425 0 60300 -507.74425 -507.74425 -0.0042059616 0.0017418857 -0.022534857 0.0081750866 -507.74425 0 60400 -507.74425 -507.74425 0.018839454 0.017336735 0.032374912 0.0068067148 -507.74425 0 60500 -507.74425 -507.74425 -0.00022473323 -0.00019069117 -0.0002446638 -0.00023884472 -507.74425 0 60600 -507.74425 -507.74425 -1.9773694e-08 -2.7886467e-08 -1.4894717e-08 -1.6539899e-08 -507.74425 0 60700 -507.74425 -507.74425 8.696017e-09 8.9553034e-09 1.5598123e-08 1.5346243e-09 -507.74425 0 60746 -507.74425 -507.74425 -1.1035857e-09 5.9072971e-11 -2.1732933e-09 -1.1965368e-09 -507.74425 0 Loop time of 2.16757 on 1 procs for 1019 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.739073981 -507.744248411 -507.744248411 Force two-norm initial, final = 0.904821 2.2707e-12 Force max component initial, final = 0.813249 1.71559e-12 Final line search alpha, max atom move = 1 1.71559e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9395 | 1.9395 | 1.9395 | 0.0 | 89.48 Neigh | 0.054665 | 0.054665 | 0.054665 | 0.0 | 2.52 Comm | 0.043545 | 0.043545 | 0.043545 | 0.0 | 2.01 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.05 Other | | 0.1285 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60746 -507.60234 -507.60234 274.64508 -270.98164 -158.04909 1252.966 -507.60234 0 60800 -507.60976 -507.60976 24.09539 1.8550266 79.457918 -9.0267758 -507.60976 0 60900 -507.6101 -507.6101 0.53536578 3.2480882 -4.0104915 2.3685007 -507.6101 0 61000 -507.6101 -507.6101 0.13354474 0.26741981 -0.46067229 0.59388672 -507.6101 0 61100 -507.6101 -507.6101 -0.045623567 -0.065073094 -0.021380005 -0.050417603 -507.6101 0 61200 -507.6101 -507.6101 0.00012323613 0.0012826367 -0.00087703856 -3.5889729e-05 -507.6101 0 61300 -507.6101 -507.6101 -1.0171509e-06 6.8176113e-06 -9.1902515e-06 -6.7881258e-07 -507.6101 0 61400 -507.6101 -507.6101 4.0658147e-09 -1.1830598e-07 8.9424887e-08 4.1078539e-08 -507.6101 0 61500 -507.6101 -507.6101 5.5032231e-09 1.0277901e-08 2.2022152e-09 4.0295533e-09 -507.6101 0 61522 -507.6101 -507.6101 -1.2707638e-08 -9.940996e-09 -1.4352578e-08 -1.3829339e-08 -507.6101 0 Loop time of 1.69399 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.602335344 -507.610101559 -507.610101559 Force two-norm initial, final = 1.08167 1.77317e-11 Force max component initial, final = 0.989061 1.13342e-11 Final line search alpha, max atom move = 1 1.13342e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4642 | 1.4642 | 1.4642 | 0.0 | 86.44 Neigh | 0.096555 | 0.096555 | 0.096555 | 0.0 | 5.70 Comm | 0.036358 | 0.036358 | 0.036358 | 0.0 | 2.15 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.05 Other | | 0.09577 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61522 -507.47958 -507.47958 179.28745 -438.06135 -152.79114 1128.7148 -507.47958 0 61600 -507.48609 -507.48609 -112.84374 -142.5059 -159.10284 -36.922485 -507.48609 0 61700 -507.48624 -507.48624 -18.860597 -23.834427 -25.842879 -6.9044852 -507.48624 0 61800 -507.48625 -507.48625 0.081952795 -1.9160553 -2.1674204 4.3293341 -507.48625 0 61900 -507.48625 -507.48625 2.6228167 2.92497 2.1548823 2.7885979 -507.48625 0 62000 -507.48625 -507.48625 0.035528986 0.017169031 0.0037730179 0.085644908 -507.48625 0 62100 -507.48625 -507.48625 -0.00017384922 -0.00025157006 -0.0011732494 0.00090327181 -507.48625 0 62200 -507.48625 -507.48625 -7.6333018e-06 -1.6926746e-06 -1.2140345e-05 -9.0668856e-06 -507.48625 0 62300 -507.48625 -507.48625 -9.292753e-09 -2.9506596e-08 1.7916009e-08 -1.6287671e-08 -507.48625 0 62397 -507.48625 -507.48625 6.3093339e-10 5.6934814e-10 1.0277479e-09 2.9570418e-10 -507.48625 0 Loop time of 2.14827 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.479584009 -507.486250391 -507.486250391 Force two-norm initial, final = 1.02127 2.45572e-12 Force max component initial, final = 0.891397 8.11919e-13 Final line search alpha, max atom move = 1 8.11919e-13 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6824 | 1.6824 | 1.6824 | 0.0 | 78.31 Neigh | 0.29857 | 0.29857 | 0.29857 | 0.0 | 13.90 Comm | 0.053497 | 0.053497 | 0.053497 | 0.0 | 2.49 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.05 Other | | 0.1126 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 398 Dangerous builds = 352 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62397 -507.36763 -507.36763 76.513743 -561.76259 -137.7468 929.05062 -507.36763 0 62400 -507.36926 -507.36926 -434.43481 662.59811 -2006.0329 40.130369 -507.36926 0 62500 -507.37258 -507.37258 -51.310994 -23.373966 -91.242874 -39.316143 -507.37258 0 62600 -507.37259 -507.37259 -3.5708325 -3.4329881 -2.039614 -5.2398954 -507.37259 0 62700 -507.37259 -507.37259 0.057666117 0.39860109 -0.16954742 -0.056055325 -507.37259 0 62800 -507.37259 -507.37259 0.085192765 0.10336752 -0.03279777 0.18500855 -507.37259 0 62900 -507.37259 -507.37259 0.049287711 0.028573158 0.065446391 0.053843583 -507.37259 0 63000 -507.37259 -507.37259 4.9254534e-05 0.00010412603 0.00015933984 -0.00011570227 -507.37259 0 63100 -507.37259 -507.37259 3.0340452e-07 -2.1115028e-07 -2.7797334e-07 1.3993372e-06 -507.37259 0 63200 -507.37259 -507.37259 -2.9466977e-08 -4.8049868e-08 -6.2990217e-08 2.2639152e-08 -507.37259 0 63263 -507.37259 -507.37259 -1.0234588e-09 -2.9208494e-09 -2.1846841e-10 6.8941566e-11 -507.37259 0 Loop time of 1.79135 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.367625724 -507.37259071 -507.37259071 Force two-norm initial, final = 0.913844 2.95865e-12 Force max component initial, final = 0.734023 2.30895e-12 Final line search alpha, max atom move = 1 2.30895e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6029 | 1.6029 | 1.6029 | 0.0 | 89.48 Neigh | 0.046452 | 0.046452 | 0.046452 | 0.0 | 2.59 Comm | 0.036308 | 0.036308 | 0.036308 | 0.0 | 2.03 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.05 Other | | 0.1045 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 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 : 63263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63263 -507.26671 -507.26671 -7.4076013 -636.62027 -118.44654 732.84401 -507.26671 0 63300 -507.27001 -507.27001 12.533849 11.624403 12.462757 13.514387 -507.27001 0 63400 -507.27019 -507.27019 3.3514355 1.9435629 -1.0271357 9.1378792 -507.27019 0 63500 -507.27019 -507.27019 0.18061668 -5.2255144 5.2975103 0.46985421 -507.27019 0 63600 -507.27019 -507.27019 0.018439973 0.021855235 0.092734907 -0.059270222 -507.27019 0 63700 -507.27019 -507.27019 0.0051364091 0.0039994365 0.0050630514 0.0063467393 -507.27019 0 63800 -507.27019 -507.27019 4.6358528e-05 1.3990131e-05 0.00011966571 5.4197368e-06 -507.27019 0 63900 -507.27019 -507.27019 3.1730952e-08 3.9732587e-08 1.1710923e-08 4.3749346e-08 -507.27019 0 63982 -507.27019 -507.27019 1.5785373e-09 2.8538493e-10 1.4930361e-09 2.9571908e-09 -507.27019 0 Loop time of 1.5671 on 1 procs for 719 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.266705906 -507.27018962 -507.27018962 Force two-norm initial, final = 0.812741 3.12198e-12 Force max component initial, final = 0.579209 2.33711e-12 Final line search alpha, max atom move = 1 2.33711e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3919 | 1.3919 | 1.3919 | 0.0 | 88.82 Neigh | 0.049809 | 0.049809 | 0.049809 | 0.0 | 3.18 Comm | 0.032465 | 0.032465 | 0.032465 | 0.0 | 2.07 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.06 Other | | 0.09194 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 63982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63982 -507.17875 -507.17875 -63.808606 -645.59141 -103.54381 557.70941 -507.17875 0 64000 -507.18076 -507.18076 100.86661 169.07682 -129.99071 263.51373 -507.18076 0 64100 -507.18105 -507.18105 -0.82147839 -9.1651657 -2.5640824 9.2648129 -507.18105 0 64200 -507.18106 -507.18106 -3.9057776 -6.7463947 -3.5525425 -1.4183956 -507.18106 0 64300 -507.18106 -507.18106 0.52147034 -1.4891126 0.81182333 2.2417003 -507.18106 0 64400 -507.18106 -507.18106 -0.014740749 0.024177045 -0.042258973 -0.026140319 -507.18106 0 64500 -507.18106 -507.18106 -0.0015608863 -0.0015751886 -0.0016860647 -0.0014214055 -507.18106 0 64600 -507.18106 -507.18106 -1.0212207e-05 -3.0793653e-05 -0.0001710524 0.00017120943 -507.18106 0 64700 -507.18106 -507.18106 -3.0032602e-08 -2.0665991e-06 -9.4259873e-07 2.9191e-06 -507.18106 0 64800 -507.18106 -507.18106 9.9756401e-08 1.5357168e-07 5.1801136e-08 9.3896384e-08 -507.18106 0 64900 -507.18106 -507.18106 3.1686165e-09 -6.7801396e-09 1.150652e-08 4.7794695e-09 -507.18106 0 64919 -507.18106 -507.18106 8.0423184e-10 2.0448359e-09 -9.5287975e-10 1.3207394e-09 -507.18106 0 Loop time of 1.97167 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.178749641 -507.181058735 -507.181058735 Force two-norm initial, final = 0.710285 2.67895e-12 Force max component initial, final = 0.510394 1.61728e-12 Final line search alpha, max atom move = 1 1.61728e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7442 | 1.7442 | 1.7442 | 0.0 | 88.46 Neigh | 0.072027 | 0.072027 | 0.072027 | 0.0 | 3.65 Comm | 0.040786 | 0.040786 | 0.040786 | 0.0 | 2.07 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.05 Other | | 0.1135 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64919 -507.10605 -507.10605 -82.442888 -569.92264 -92.46777 415.06175 -507.10605 0 65000 -507.10748 -507.10748 23.841122 51.489595 13.62533 6.4084407 -507.10748 0 65100 -507.10749 -507.10749 0.15578543 -1.474849 -0.17066913 2.1128744 -507.10749 0 65200 -507.10749 -507.10749 0.0013103579 -0.0020656449 -0.0073092588 0.013305978 -507.10749 0 65300 -507.10749 -507.10749 -0.00010826626 -0.00011735676 -0.00011855115 -8.889087e-05 -507.10749 0 65400 -507.10749 -507.10749 5.9897343e-09 -1.4873981e-07 2.6652721e-07 -9.9818201e-08 -507.10749 0 65500 -507.10749 -507.10749 -4.3644519e-09 -1.69605e-08 8.4175183e-09 -4.5503745e-09 -507.10749 0 65591 -507.10749 -507.10749 1.426727e-09 6.2843796e-10 3.8707352e-09 -2.1899207e-10 -507.10749 0 Loop time of 1.4493 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.106046395 -507.107490134 -507.107490134 Force two-norm initial, final = 0.586179 3.72532e-12 Force max component initial, final = 0.45067 3.06098e-12 Final line search alpha, max atom move = 1 3.06098e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2928 | 1.2928 | 1.2928 | 0.0 | 89.20 Neigh | 0.03968 | 0.03968 | 0.03968 | 0.0 | 2.74 Comm | 0.029738 | 0.029738 | 0.029738 | 0.0 | 2.05 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.06 Other | | 0.08617 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 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 : 65591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65591 -507.05066 -507.05066 -65.173507 -414.37988 -86.178396 305.03776 -507.05066 0 65600 -507.05129 -507.05129 51.761181 -90.179654 122.05121 123.41199 -507.05129 0 65700 -507.05149 -507.05149 -2.4992984 -8.3255825 1.3145329 -0.48684579 -507.05149 0 65800 -507.05149 -507.05149 0.27758227 0.47844263 0.20632649 0.14797768 -507.05149 0 65900 -507.05149 -507.05149 0.021575929 0.021385733 0.026372788 0.016969266 -507.05149 0 66000 -507.05149 -507.05149 0.011845136 0.008461739 0.0046790248 0.022394643 -507.05149 0 66100 -507.05149 -507.05149 4.6770368e-06 -1.3477102e-05 3.2804813e-05 -5.2966003e-06 -507.05149 0 66200 -507.05149 -507.05149 -1.0072829e-06 -1.7569035e-06 -1.7536677e-06 4.8872271e-07 -507.05149 0 66300 -507.05149 -507.05149 1.0928869e-08 -3.4524115e-09 4.1277752e-08 -5.0387347e-09 -507.05149 0 66373 -507.05149 -507.05149 -5.1826957e-09 -8.4235573e-09 -5.635478e-10 -6.5609821e-09 -507.05149 0 Loop time of 1.62017 on 1 procs for 782 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.050659653 -507.051494363 -507.051494363 Force two-norm initial, final = 0.431731 8.78278e-12 Force max component initial, final = 0.327729 6.66369e-12 Final line search alpha, max atom move = 1 6.66369e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4614 | 1.4614 | 1.4614 | 0.0 | 90.20 Neigh | 0.029209 | 0.029209 | 0.029209 | 0.0 | 1.80 Comm | 0.032622 | 0.032622 | 0.032622 | 0.0 | 2.01 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.05 Other | | 0.09592 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66373 -507.01378 -507.01378 -28.351574 -219.33462 -81.321683 215.60159 -507.01378 0 66400 -507.01415 -507.01415 -4.1707091 -1.4744221 3.1587425 -14.196448 -507.01415 0 66500 -507.01419 -507.01419 0.0058634224 -1.2437179 1.6427481 -0.38143991 -507.01419 0 66600 -507.01419 -507.01419 -0.21735286 -0.38627716 0.21892819 -0.48470961 -507.01419 0 66700 -507.01419 -507.01419 -0.0045604874 0.047103426 -0.027740581 -0.033044307 -507.01419 0 66800 -507.01419 -507.01419 -0.0010734011 -0.0012830513 -0.0010131558 -0.00092399636 -507.01419 0 66809 -507.01419 -507.01419 5.3058462e-06 3.5595197e-05 6.8436436e-06 -2.6521302e-05 -507.01419 0 Loop time of 0.926084 on 1 procs for 436 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.013775495 -507.014189008 -507.014189008 Force two-norm initial, final = 0.267104 5.93137e-08 Force max component initial, final = 0.173492 2.81598e-08 Final line search alpha, max atom move = 1 2.81598e-08 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81953 | 0.81953 | 0.81953 | 0.0 | 88.49 Neigh | 0.032355 | 0.032355 | 0.032355 | 0.0 | 3.49 Comm | 0.019252 | 0.019252 | 0.019252 | 0.0 | 2.08 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.05 Other | | 0.05434 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37298 ave 37298 max 37298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37298 Ave neighs/atom = 321.534 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66809 -506.99508 -506.99508 -5.0737497 -68.01431 -68.690153 121.48321 -506.99508 0 66900 -506.99521 -506.99521 0.18565984 0.39548668 -0.49442775 0.6559206 -506.99521 0 67000 -506.99521 -506.99521 0.011296749 -0.03454509 -0.023164233 0.091599569 -506.99521 0 67100 -506.99521 -506.99521 0.0034002584 -0.0011618062 0.0099387105 0.0014238708 -506.99521 0 67200 -506.99521 -506.99521 1.7517816e-05 -0.00013808758 -0.00014291712 0.00033355815 -506.99521 0 67300 -506.99521 -506.99521 -1.6379433e-07 8.6249312e-08 -1.0533772e-06 4.7574489e-07 -506.99521 0 67400 -506.99521 -506.99521 -7.521254e-09 2.1972882e-08 -2.3161356e-08 -2.1375288e-08 -506.99521 0 67438 -506.99521 -506.99521 -1.0549997e-08 -1.3377538e-08 -1.3478486e-08 -4.793966e-09 -506.99521 0 Loop time of 1.30025 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -506.995084665 -506.995212611 -506.995212611 Force two-norm initial, final = 0.132502 1.64761e-11 Force max component initial, final = 0.096103 1.06633e-11 Final line search alpha, max atom move = 1 1.06633e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1904 | 1.1904 | 1.1904 | 0.0 | 91.55 Neigh | 0.0040367 | 0.0040367 | 0.0040367 | 0.0 | 0.31 Comm | 0.025649 | 0.025649 | 0.025649 | 0.0 | 1.97 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.06 Other | | 0.0793 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37298 ave 37298 max 37298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37298 Ave neighs/atom = 321.534 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67438 -506.99294 -506.99294 -1.5458477 32.922652 -51.920716 14.36052 -506.99294 0 67500 -506.99295 -506.99295 0.62323418 0.018468652 1.3728158 0.47841812 -506.99295 0 67600 -506.99295 -506.99295 0.14754963 0.040010086 0.17823253 0.22440629 -506.99295 0 67700 -506.99295 -506.99295 0.00073503615 0.00064102756 0.00058774004 0.00097634084 -506.99295 0 67800 -506.99295 -506.99295 -1.1779573e-07 8.3489555e-05 -8.448482e-05 6.4187832e-07 -506.99295 0 67900 -506.99295 -506.99295 5.7383015e-09 -5.0643817e-08 -4.7494661e-08 1.1535338e-07 -506.99295 0 68000 -506.99295 -506.99295 -6.2451652e-08 -6.999431e-08 1.1049075e-09 -1.1846555e-07 -506.99295 0 68066 -506.99295 -506.99295 -1.344827e-08 -1.5699779e-08 -1.4301233e-08 -1.0343798e-08 -506.99295 0 Loop time of 1.26408 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -506.992943393 -506.992949643 -506.992949643 Force two-norm initial, final = 0.0512649 2.45554e-11 Force max component initial, final = 0.0410762 1.24204e-11 Final line search alpha, max atom move = 1 1.24204e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1572 | 1.1572 | 1.1572 | 0.0 | 91.55 Neigh | 0.005054 | 0.005054 | 0.005054 | 0.0 | 0.40 Comm | 0.024783 | 0.024783 | 0.024783 | 0.0 | 1.96 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.06 Other | | 0.07613 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68066 -507.00747 -507.00747 0.12542692 132.88132 -30.73149 -101.77355 -507.00747 0 68100 -507.00755 -507.00755 -4.485798 -3.18186 -5.522473 -4.7530609 -507.00755 0 68200 -507.00756 -507.00756 7.9036483e-05 0.0035595211 -0.075723229 0.072400817 -507.00756 0 68300 -507.00756 -507.00756 -0.10049238 -0.13222746 -0.228404 0.059154317 -507.00756 0 68400 -507.00756 -507.00756 -0.0019519549 0.017675607 -0.03310374 0.0095722682 -507.00756 0 68500 -507.00756 -507.00756 -2.9484312e-06 -2.9386863e-05 2.0279987e-05 2.6158218e-07 -507.00756 0 68600 -507.00756 -507.00756 -4.1801009e-07 -4.7184035e-07 -4.840239e-07 -2.9816602e-07 -507.00756 0 68696 -507.00756 -507.00756 1.4787765e-08 1.6768293e-08 2.5649667e-08 1.9453359e-09 -507.00756 0 Loop time of 1.27953 on 1 procs for 630 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.007474646 -507.007557981 -507.007557981 Force two-norm initial, final = 0.139914 2.78995e-11 Force max component initial, final = 0.105128 2.02922e-11 Final line search alpha, max atom move = 1 2.02922e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1646 | 1.1646 | 1.1646 | 0.0 | 91.02 Neigh | 0.011563 | 0.011563 | 0.011563 | 0.0 | 0.90 Comm | 0.025525 | 0.025525 | 0.025525 | 0.0 | 1.99 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.05 Other | | 0.07703 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68696 -507.04128 -507.04128 -3.1916139 234.66274 -9.9625649 -234.27502 -507.04128 0 68700 -507.04152 -507.04152 48.444925 97.072182 7.5328742 40.72972 -507.04152 0 68800 -507.04165 -507.04165 -6.5738666 -21.207681 -6.2145303 7.7006112 -507.04165 0 68900 -507.04165 -507.04165 -0.43017674 0.86206548 -2.048669 -0.10392673 -507.04165 0 69000 -507.04165 -507.04165 -0.032096972 -0.12718067 0.07405321 -0.043163459 -507.04165 0 69100 -507.04165 -507.04165 9.2704653e-05 0.00012370461 4.0224909e-05 0.00011418444 -507.04165 0 69175 -507.04165 -507.04165 -1.3792391e-05 -4.426658e-05 1.7584338e-05 -1.469493e-05 -507.04165 0 Loop time of 1.02699 on 1 procs for 479 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.041276017 -507.04165292 -507.04165292 Force two-norm initial, final = 0.274288 4.02989e-08 Force max component initial, final = 0.18564 3.50127e-08 Final line search alpha, max atom move = 1 3.50127e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89555 | 0.89555 | 0.89555 | 0.0 | 87.20 Neigh | 0.049667 | 0.049667 | 0.049667 | 0.0 | 4.84 Comm | 0.021973 | 0.021973 | 0.021973 | 0.0 | 2.14 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.05 Other | | 0.05919 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 69175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69175 -507.09618 -507.09618 11.090622 388.61224 6.9008189 -362.24119 -507.09618 0 69200 -507.09691 -507.09691 5.3746441 38.782585 40.061906 -62.720558 -507.09691 0 69300 -507.09701 -507.09701 13.662979 14.846293 24.751958 1.3906853 -507.09701 0 69400 -507.09702 -507.09702 0.77437131 -2.510534 -1.0546358 5.8882837 -507.09702 0 69500 -507.09702 -507.09702 -0.14391146 0.69341611 -0.63371652 -0.49143397 -507.09702 0 69600 -507.09702 -507.09702 -0.068551405 -0.095410518 -0.0012996043 -0.10894409 -507.09702 0 69700 -507.09702 -507.09702 1.2875887e-06 0.00038794739 -0.00065385223 0.00026976761 -507.09702 0 69800 -507.09702 -507.09702 2.3153627e-06 9.2750445e-05 -0.00014963564 6.3831284e-05 -507.09702 0 69900 -507.09702 -507.09702 -2.2660898e-07 1.0591847e-07 -5.1030495e-07 -2.7544047e-07 -507.09702 0 70000 -507.09702 -507.09702 1.9215367e-08 2.3196088e-08 1.5544412e-08 1.8905602e-08 -507.09702 0 70021 -507.09702 -507.09702 1.7423162e-09 4.3745294e-09 4.6014625e-09 -3.7490434e-09 -507.09702 0 Loop time of 1.80722 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.096175936 -507.097018833 -507.097018833 Force two-norm initial, final = 0.436642 8.95065e-12 Force max component initial, final = 0.30739 3.63946e-12 Final line search alpha, max atom move = 1 3.63946e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5762 | 1.5762 | 1.5762 | 0.0 | 87.22 Neigh | 0.085929 | 0.085929 | 0.085929 | 0.0 | 4.75 Comm | 0.038551 | 0.038551 | 0.038551 | 0.0 | 2.13 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.06 Other | | 0.1053 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 70021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70021 -507.17203 -507.17203 19.590371 529.30347 20.437825 -490.97018 -507.17203 0 70100 -507.17347 -507.17347 -31.900298 45.266262 -11.648243 -129.31891 -507.17347 0 70200 -507.1735 -507.1735 -2.5212827 -4.2201237 -5.3433753 1.9996508 -507.1735 0 70300 -507.1735 -507.1735 0.95305563 0.82408943 3.0466607 -1.0115832 -507.1735 0 70400 -507.1735 -507.1735 -0.061785315 0.14969509 0.12528628 -0.4603373 -507.1735 0 70500 -507.1735 -507.1735 -0.004088266 -0.010915319 -0.011459435 0.010109956 -507.1735 0 70600 -507.1735 -507.1735 -3.3572941e-05 0.00013627566 -0.00019225217 -4.4742316e-05 -507.1735 0 70700 -507.1735 -507.1735 -3.3295701e-07 -1.1628239e-06 4.6886516e-07 -3.0491227e-07 -507.1735 0 70800 -507.1735 -507.1735 -4.5600568e-09 3.2863315e-08 3.2933242e-08 -7.9476727e-08 -507.1735 0 70834 -507.1735 -507.1735 -1.1477944e-09 -1.9825901e-09 -1.7177511e-09 2.5695785e-10 -507.1735 0 Loop time of 1.68928 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.172025794 -507.17350047 -507.17350047 Force two-norm initial, final = 0.592307 3.41176e-12 Force max component initial, final = 0.418606 1.56741e-12 Final line search alpha, max atom move = 1 1.56741e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4868 | 1.4868 | 1.4868 | 0.0 | 88.01 Neigh | 0.066585 | 0.066585 | 0.066585 | 0.0 | 3.94 Comm | 0.035794 | 0.035794 | 0.035794 | 0.0 | 2.12 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.05 Other | | 0.09904 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70834 -507.26729 -507.26729 12.364274 620.53812 37.937983 -621.38328 -507.26729 0 70900 -507.2695 -507.2695 11.103379 19.23005 -11.511974 25.592061 -507.2695 0 71000 -507.26957 -507.26957 5.70389 -3.0539929 3.6362382 16.529425 -507.26957 0 71100 -507.26957 -507.26957 3.9676243 1.552124 3.2908768 7.0598722 -507.26957 0 71200 -507.26957 -507.26957 -0.45006838 -0.11160342 -0.48178661 -0.75681511 -507.26957 0 71300 -507.26957 -507.26957 0.23867538 0.12565067 0.18063356 0.4097419 -507.26957 0 71400 -507.26957 -507.26957 0.0017065522 -0.00016009885 0.0057779441 -0.00049818855 -507.26957 0 71500 -507.26957 -507.26957 0.011123596 0.011036328 0.0069406412 0.015393817 -507.26957 0 71600 -507.26957 -507.26957 -4.8654141e-06 -5.885695e-06 -4.6180727e-06 -4.0924747e-06 -507.26957 0 71700 -507.26957 -507.26957 5.6572498e-08 4.4660012e-07 -4.1279851e-07 1.3591588e-07 -507.26957 0 71800 -507.26957 -507.26957 -1.228005e-08 -2.453232e-08 -2.4118554e-08 1.1810725e-08 -507.26957 0 71888 -507.26957 -507.26957 -4.9604065e-10 3.6231519e-09 -1.2278608e-09 -3.883413e-09 -507.26957 0 Loop time of 2.28154 on 1 procs for 1054 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.267292664 -507.269572192 -507.269572192 Force two-norm initial, final = 0.722025 4.59853e-12 Force max component initial, final = 0.491329 3.07077e-12 Final line search alpha, max atom move = 1 3.07077e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9565 | 1.9565 | 1.9565 | 0.0 | 85.75 Neigh | 0.14182 | 0.14182 | 0.14182 | 0.0 | 6.22 Comm | 0.050537 | 0.050537 | 0.050537 | 0.0 | 2.22 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.05 Other | | 0.1314 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 71888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71888 -507.37974 -507.37974 -27.245593 642.11683 54.484184 -778.33779 -507.37974 0 71900 -507.38232 -507.38232 0.14748547 -382.98932 -48.931905 432.36368 -507.38232 0 72000 -507.38311 -507.38311 -2.4625883 -16.903246 9.4500181 0.065463355 -507.38311 0 72100 -507.38311 -507.38311 -0.8313126 -0.17555398 0.66138665 -2.9797705 -507.38311 0 72200 -507.38311 -507.38311 1.1576909 1.1567359 1.0906603 1.2256763 -507.38311 0 72300 -507.38311 -507.38311 -0.010755722 -0.11670705 0.20643832 -0.12199844 -507.38311 0 72400 -507.38311 -507.38311 0.00020603933 -0.00021613391 -0.0019966231 0.002830875 -507.38311 0 72476 -507.38311 -507.38311 4.2939209e-06 1.762001e-05 1.0254327e-05 -1.4992575e-05 -507.38311 0 Loop time of 1.17552 on 1 procs for 588 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.379741985 -507.383110688 -507.383110688 Force two-norm initial, final = 0.833148 3.38394e-08 Force max component initial, final = 0.615292 1.39225e-08 Final line search alpha, max atom move = 1 1.39225e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0471 | 1.0471 | 1.0471 | 0.0 | 89.07 Neigh | 0.034608 | 0.034608 | 0.034608 | 0.0 | 2.94 Comm | 0.024283 | 0.024283 | 0.024283 | 0.0 | 2.07 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.05 Other | | 0.06881 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72476 -507.50741 -507.50741 -114.25472 589.47582 68.312679 -1000.5527 -507.50741 0 72500 -507.51186 -507.51186 -39.583323 -22.064095 -57.588187 -39.097687 -507.51186 0 72600 -507.51237 -507.51237 -18.206333 -37.772246 -11.793859 -5.0528928 -507.51237 0 72700 -507.51238 -507.51238 -6.7959978 -11.897822 -0.90634729 -7.5838243 -507.51238 0 72800 -507.51238 -507.51238 -2.1713526 -0.17049641 -3.6010837 -2.7424776 -507.51238 0 72900 -507.51238 -507.51238 0.018707041 0.015805485 0.041473166 -0.0011575288 -507.51238 0 73000 -507.51238 -507.51238 -0.00012866598 -0.00031524643 2.9188982e-05 -9.9940484e-05 -507.51238 0 73100 -507.51238 -507.51238 -2.7841387e-05 -2.5203886e-05 -1.7523188e-05 -4.0797086e-05 -507.51238 0 73200 -507.51238 -507.51238 -1.1923601e-08 5.4675255e-08 -6.0128486e-08 -3.0317572e-08 -507.51238 0 73276 -507.51238 -507.51238 5.3025197e-09 4.5129257e-09 5.0851241e-09 6.3095092e-09 -507.51238 0 Loop time of 1.67436 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.50741055 -507.512384804 -507.512384804 Force two-norm initial, final = 0.961412 1.08691e-11 Force max component initial, final = 0.790742 4.98684e-12 Final line search alpha, max atom move = 1 4.98684e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 87.22 Neigh | 0.07776 | 0.07776 | 0.07776 | 0.0 | 4.64 Comm | 0.036553 | 0.036553 | 0.036553 | 0.0 | 2.18 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.05 Other | | 0.09862 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 73276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73276 -507.64966 -507.64966 -222.64313 495.46971 77.89664 -1241.2957 -507.64966 0 73300 -507.6556 -507.6556 -51.928112 -131.63776 -88.674378 64.527802 -507.6556 0 73400 -507.65645 -507.65645 -2.4300597 4.2469902 4.6706913 -16.207861 -507.65645 0 73500 -507.65649 -507.65649 -1.98796 -1.9293141 -1.3118113 -2.7227545 -507.65649 0 73600 -507.65649 -507.65649 2.2937832 2.1211113 4.2123346 0.54790372 -507.65649 0 73700 -507.65649 -507.65649 0.013824525 0.0021211727 0.056775881 -0.01742348 -507.65649 0 73800 -507.65649 -507.65649 0.00051731602 0.0010596397 0.0003557548 0.00013655356 -507.65649 0 73900 -507.65649 -507.65649 5.3664123e-07 -9.6138424e-07 2.1706362e-07 2.3542443e-06 -507.65649 0 74000 -507.65649 -507.65649 7.1427694e-08 6.9884747e-08 5.7636999e-08 8.6761335e-08 -507.65649 0 74100 -507.65649 -507.65649 1.0171796e-08 8.7769791e-09 1.5991701e-08 5.7467077e-09 -507.65649 0 74153 -507.65649 -507.65649 2.2814779e-10 2.5574064e-09 2.1932522e-09 -4.0662152e-09 -507.65649 0 Loop time of 1.90068 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.649658154 -507.656488812 -507.656488812 Force two-norm initial, final = 1.10642 4.41207e-12 Force max component initial, final = 0.980667 3.21278e-12 Final line search alpha, max atom move = 1 3.21278e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6278 | 1.6278 | 1.6278 | 0.0 | 85.64 Neigh | 0.11862 | 0.11862 | 0.11862 | 0.0 | 6.24 Comm | 0.042462 | 0.042462 | 0.042462 | 0.0 | 2.23 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.05 Other | | 0.1106 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 74153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74153 -507.80632 -507.80632 -332.14247 356.0371 63.180286 -1415.6448 -507.80632 0 74200 -507.81396 -507.81396 -70.605612 -143.72884 34.752198 -102.84019 -507.81396 0 74300 -507.81451 -507.81451 -35.279095 -56.143994 8.1560428 -57.849334 -507.81451 0 74400 -507.81452 -507.81452 0.044811471 0.96814624 -2.0628485 1.2291366 -507.81452 0 74500 -507.81452 -507.81452 -0.0019385393 0.010470075 -0.032503517 0.016217824 -507.81452 0 74600 -507.81452 -507.81452 -0.00011698411 -0.00012041511 -0.00012020195 -0.00011033527 -507.81452 0 74700 -507.81452 -507.81452 -3.9959523e-08 7.3960575e-08 -4.3110762e-08 -1.5072838e-07 -507.81452 0 74757 -507.81452 -507.81452 6.808121e-10 3.200784e-10 -4.2451467e-09 5.9675046e-09 -507.81452 0 Loop time of 1.26527 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.806318058 -507.814519203 -507.814519203 Force two-norm initial, final = 1.20907 6.41998e-12 Force max component initial, final = 1.11796 4.71319e-12 Final line search alpha, max atom move = 1 4.71319e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0886 | 1.0886 | 1.0886 | 0.0 | 86.04 Neigh | 0.074823 | 0.074823 | 0.074823 | 0.0 | 5.91 Comm | 0.027883 | 0.027883 | 0.027883 | 0.0 | 2.20 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.05 Other | | 0.07314 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 74757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74757 -507.97428 -507.97428 -361.4568 219.37953 77.168957 -1380.9189 -507.97428 0 74800 -507.98072 -507.98072 115.41 33.21628 183.54054 129.47317 -507.98072 0 74900 -507.98106 -507.98106 -7.4209313 -12.458548 -0.67938507 -9.1248607 -507.98106 0 75000 -507.98106 -507.98106 1.9368067 1.7027744 3.2549887 0.85265697 -507.98106 0 75100 -507.98106 -507.98106 -0.23337584 0.51987211 -0.8224636 -0.39753603 -507.98106 0 75200 -507.98106 -507.98106 -0.014375417 -0.0023411608 -0.025410905 -0.015374186 -507.98106 0 75300 -507.98106 -507.98106 -0.00013245981 -5.9467806e-05 -0.00019714867 -0.00014076294 -507.98106 0 75400 -507.98106 -507.98106 -2.1655322e-08 -4.7439423e-08 -6.7928304e-08 5.0401761e-08 -507.98106 0 75472 -507.98106 -507.98106 3.2352951e-09 1.4862325e-08 -3.7473058e-09 -1.4091343e-09 -507.98106 0 Loop time of 1.47822 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.974276197 -507.981061914 -507.981061914 Force two-norm initial, final = 1.15951 1.29428e-11 Force max component initial, final = 1.09007 1.17269e-11 Final line search alpha, max atom move = 1 1.17269e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3152 | 1.3152 | 1.3152 | 0.0 | 88.97 Neigh | 0.042264 | 0.042264 | 0.042264 | 0.0 | 2.86 Comm | 0.031141 | 0.031141 | 0.031141 | 0.0 | 2.11 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.05 Other | | 0.08863 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75472 -508.13721 -508.13721 -251.50474 137.17842 202.967 -1094.6597 -508.13721 0 75500 -508.14031 -508.14031 -50.408617 -10.914458 -17.395999 -122.9154 -508.14031 0 75600 -508.14071 -508.14071 14.07226 -1.2570057 1.1037565 42.370029 -508.14071 0 75700 -508.14072 -508.14072 0.68039777 0.6502894 2.3526457 -0.96174175 -508.14072 0 75800 -508.14073 -508.14073 -0.91802387 -1.2646464 -1.0910776 -0.39834761 -508.14073 0 75900 -508.14073 -508.14073 -0.059294955 0.010995721 0.0099709385 -0.19885152 -508.14073 0 76000 -508.14073 -508.14073 -0.00018957094 -0.0003020397 0.00017774378 -0.00044441691 -508.14073 0 76100 -508.14073 -508.14073 -1.0535946e-06 -1.1853712e-06 -8.928751e-07 -1.0825374e-06 -508.14073 0 76200 -508.14073 -508.14073 -1.3964936e-07 -3.5027019e-07 -5.5569014e-07 4.8701224e-07 -508.14073 0 76246 -508.14073 -508.14073 1.0411963e-10 -7.9375497e-09 3.7367143e-09 4.5131942e-09 -508.14073 0 Loop time of 1.66864 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.13720869 -508.140725408 -508.140725408 Force two-norm initial, final = 0.924061 1.0491e-11 Force max component initial, final = 0.863831 6.26221e-12 Final line search alpha, max atom move = 1 6.26221e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4181 | 1.4181 | 1.4181 | 0.0 | 84.98 Neigh | 0.11606 | 0.11606 | 0.11606 | 0.0 | 6.96 Comm | 0.037771 | 0.037771 | 0.037771 | 0.0 | 2.26 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.05 Other | | 0.0957 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37254 ave 37254 max 37254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37254 Ave neighs/atom = 321.155 Neighbor list builds = 150 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 : 76246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76246 -508.2777 -508.2777 -229.23498 -75.551288 306.62601 -918.77966 -508.2777 0 76300 -508.27977 -508.27977 -5.831214 3.9435824 -4.2254012 -17.211823 -508.27977 0 76400 -508.27981 -508.27981 1.1270778 2.7475157 7.6818507 -7.048133 -508.27981 0 76500 -508.27981 -508.27981 0.21246855 0.38359104 0.37403665 -0.12022203 -508.27981 0 76600 -508.27981 -508.27981 0.0034550239 -0.00099735728 0.0070728369 0.0042895919 -508.27981 0 76700 -508.27981 -508.27981 0.00016304941 0.0003461573 0.00083199115 -0.00068900022 -508.27981 0 76800 -508.27981 -508.27981 -8.7083652e-05 -0.00015146213 -9.4711665e-06 -0.00010031766 -508.27981 0 76900 -508.27981 -508.27981 -9.5425169e-07 -9.1043225e-07 -1.6602316e-06 -2.9209122e-07 -508.27981 0 77000 -508.27981 -508.27981 -1.4173464e-08 -1.6504062e-07 1.9874217e-07 -7.6221947e-08 -508.27981 0 77100 -508.27981 -508.27981 3.6292628e-09 1.9914215e-08 -1.2721271e-08 3.6948439e-09 -508.27981 0 77200 -508.27981 -508.27981 -1.161003e-09 -6.2889384e-09 9.8549876e-09 -7.0490583e-09 -508.27981 0 77207 -508.27981 -508.27981 3.1981793e-09 3.9836783e-09 1.3762023e-09 4.2346571e-09 -508.27981 0 Loop time of 1.96666 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.277699494 -508.279811251 -508.279811251 Force two-norm initial, final = 0.79239 5.82579e-12 Force max component initial, final = 0.724919 3.34168e-12 Final line search alpha, max atom move = 1 3.34168e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.759 | 1.759 | 1.759 | 0.0 | 89.44 Neigh | 0.04559 | 0.04559 | 0.04559 | 0.0 | 2.32 Comm | 0.041163 | 0.041163 | 0.041163 | 0.0 | 2.09 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.05 Other | | 0.1197 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37254 ave 37254 max 37254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37254 Ave neighs/atom = 321.155 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 : 77207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77207 -508.39039 -508.39039 -283.70814 -369.1677 355.16008 -837.1168 -508.39039 0 77300 -508.39205 -508.39205 -3.2617372 -15.450287 -12.341821 18.006896 -508.39205 0 77400 -508.39207 -508.39207 -1.9421462 -4.987757 -4.7290754 3.8903937 -508.39207 0 77500 -508.39207 -508.39207 0.12826471 -0.96530084 -2.363361 3.713456 -508.39207 0 77600 -508.39207 -508.39207 -0.07808589 -0.11838868 -0.11515412 -0.0007148675 -508.39207 0 77700 -508.39207 -508.39207 0.00023735177 -0.010395192 0.058023108 -0.046915861 -508.39207 0 77800 -508.39207 -508.39207 0.00037767059 -0.0045383393 0.0012066315 0.0044647195 -508.39207 0 77900 -508.39207 -508.39207 8.9195492e-05 0.00022447751 0.00023745006 -0.00019434109 -508.39207 0 78000 -508.39207 -508.39207 1.6628627e-07 -1.3664231e-05 1.3373009e-05 7.9008053e-07 -508.39207 0 78099 -508.39207 -508.39207 -1.4926739e-09 -2.5145061e-09 2.5276004e-09 -4.4911159e-09 -508.39207 0 Loop time of 1.88983 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.390389529 -508.39206775 -508.39206775 Force two-norm initial, final = 0.792519 7.54199e-12 Force max component initial, final = 0.660402 3.54338e-12 Final line search alpha, max atom move = 1 3.54338e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6339 | 1.6339 | 1.6339 | 0.0 | 86.46 Neigh | 0.10272 | 0.10272 | 0.10272 | 0.0 | 5.44 Comm | 0.041367 | 0.041367 | 0.041367 | 0.0 | 2.19 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.05 Other | | 0.1106 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 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 : 78099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78099 -508.47314 -508.47314 -295.74127 -575.1476 387.03958 -699.11579 -508.47314 0 78100 -508.47328 -508.47328 237.95791 110.74727 435.44501 167.68147 -508.47328 0 78200 -508.47438 -508.47438 -16.46049 -20.275857 -7.4311155 -21.674499 -508.47438 0 78300 -508.47439 -508.47439 -0.19065166 -1.2152105 1.2360329 -0.59277731 -508.47439 0 78400 -508.47439 -508.47439 0.19614554 0.15800737 1.8162559 -1.3858267 -508.47439 0 78500 -508.47439 -508.47439 -0.46671949 -0.40197277 -0.42556024 -0.57262546 -508.47439 0 78600 -508.47439 -508.47439 0.00085213967 0.00093083401 0.00068384786 0.00094173713 -508.47439 0 78625 -508.47439 -508.47439 -4.5958068e-06 -2.2963033e-05 1.1210552e-05 -2.0349395e-06 -508.47439 0 Loop time of 1.08597 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.473138701 -508.474387912 -508.474387912 Force two-norm initial, final = 0.788723 1.1483e-07 Force max component initial, final = 0.551446 2.83504e-08 Final line search alpha, max atom move = 1 2.83504e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96421 | 0.96421 | 0.96421 | 0.0 | 88.79 Neigh | 0.033432 | 0.033432 | 0.033432 | 0.0 | 3.08 Comm | 0.022879 | 0.022879 | 0.022879 | 0.0 | 2.11 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.05 Other | | 0.06473 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37234 ave 37234 max 37234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37234 Ave neighs/atom = 320.983 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78625 -508.5235 -508.5235 -217.26034 -631.50038 428.9427 -449.22333 -508.5235 0 78700 -508.52411 -508.52411 -12.441047 -18.528368 -8.7437901 -10.050984 -508.52411 0 78800 -508.52412 -508.52412 0.26424804 2.1950972 -0.70302768 -0.69932545 -508.52412 0 78900 -508.52412 -508.52412 -0.010023908 -0.099772155 0.0864405 -0.016740069 -508.52412 0 79000 -508.52412 -508.52412 0.0013406545 0.02406614 -0.013309049 -0.0067351275 -508.52412 0 79100 -508.52412 -508.52412 1.5384076e-05 -0.00027428597 0.00029429715 2.614105e-05 -508.52412 0 79200 -508.52412 -508.52412 5.9861808e-07 4.9916973e-06 -6.0830636e-06 2.8872205e-06 -508.52412 0 79300 -508.52412 -508.52412 3.3468757e-09 3.8082713e-08 8.1282533e-10 -2.8854911e-08 -508.52412 0 79313 -508.52412 -508.52412 2.0445358e-09 1.6363072e-08 2.6125689e-09 -1.2842033e-08 -508.52412 0 Loop time of 1.43606 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.523498405 -508.524122294 -508.524122294 Force two-norm initial, final = 0.704241 2.12552e-11 Force max component initial, final = 0.49803 1.29065e-11 Final line search alpha, max atom move = 1 1.29065e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.281 | 1.281 | 1.281 | 0.0 | 89.20 Neigh | 0.036693 | 0.036693 | 0.036693 | 0.0 | 2.56 Comm | 0.029961 | 0.029961 | 0.029961 | 0.0 | 2.09 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.06 Other | | 0.08744 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79313 -508.53968 -508.53968 -69.79596 -561.99825 485.66955 -133.05917 -508.53968 0 79400 -508.53986 -508.53986 -2.2586942 1.8386151 1.0668429 -9.6815407 -508.53986 0 79500 -508.53986 -508.53986 -0.20694416 2.5435397 0.29378592 -3.4581581 -508.53986 0 79600 -508.53986 -508.53986 1.2569538 1.8743226 3.144763 -1.2482242 -508.53986 0 79700 -508.53986 -508.53986 0.11262747 0.341855 0.033847067 -0.037819656 -508.53986 0 79800 -508.53986 -508.53986 0.0075569107 0.010627194 -0.00021978961 0.012263328 -508.53986 0 79900 -508.53986 -508.53986 0.00097392548 0.00071381453 0.0014038925 0.00080406944 -508.53986 0 80000 -508.53986 -508.53986 1.3016895e-05 1.8610577e-05 8.0157405e-06 1.2424367e-05 -508.53986 0 80100 -508.53986 -508.53986 9.4150649e-08 1.088234e-07 1.7323977e-07 3.8877398e-10 -508.53986 0 80200 -508.53986 -508.53986 9.1695068e-09 1.688463e-08 8.7055901e-09 1.9183007e-09 -508.53986 0 80208 -508.53986 -508.53986 5.3531891e-10 -2.238121e-11 4.7190426e-10 1.1564337e-09 -508.53986 0 Loop time of 1.77875 on 1 procs for 895 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.539681522 -508.539862489 -508.539862489 Force two-norm initial, final = 0.595883 1.59001e-12 Force max component initial, final = 0.443163 9.11904e-13 Final line search alpha, max atom move = 1 9.11904e-13 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6107 | 1.6107 | 1.6107 | 0.0 | 90.55 Neigh | 0.024838 | 0.024838 | 0.024838 | 0.0 | 1.40 Comm | 0.035782 | 0.035782 | 0.035782 | 0.0 | 2.01 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.05 Other | | 0.1063 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 80208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80208 -508.52313 -508.52313 72.881281 30.260629 46.540974 141.84224 -508.52313 0 80300 -508.52318 -508.52318 -2.597749 -2.3461552 -2.8287207 -2.618371 -508.52318 0 80400 -508.52318 -508.52318 -0.035472513 0.32982601 0.02702624 -0.46326979 -508.52318 0 80500 -508.52318 -508.52318 0.14217781 0.23156849 0.33375835 -0.13879342 -508.52318 0 80600 -508.52318 -508.52318 3.0216631e-05 0.0022572798 1.6349588e-05 -0.0021829795 -508.52318 0 80700 -508.52318 -508.52318 2.0723806e-05 2.5303532e-05 5.8015044e-05 -2.1147156e-05 -508.52318 0 80793 -508.52318 -508.52318 -6.9840638e-09 -9.3007906e-10 -1.3525139e-08 -6.4969733e-09 -508.52318 0 Loop time of 1.1552 on 1 procs for 585 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.523129469 -508.523177061 -508.523177061 Force two-norm initial, final = 0.123144 1.21348e-11 Force max component initial, final = 0.111845 1.06652e-11 Final line search alpha, max atom move = 1 1.06652e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.049 | 1.049 | 1.049 | 0.0 | 90.81 Neigh | 0.012777 | 0.012777 | 0.012777 | 0.0 | 1.11 Comm | 0.023399 | 0.023399 | 0.023399 | 0.0 | 2.03 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.05 Other | | 0.06925 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80793 -508.50489 -508.50489 86.801492 -468.57532 547.3471 181.63269 -508.50489 0 80800 -508.50505 -508.50505 -10.726658 -18.169493 -9.2838952 -4.7265855 -508.50505 0 80900 -508.50508 -508.50508 -1.5909785 -1.7957483 -1.5019144 -1.4752728 -508.50508 0 81000 -508.50508 -508.50508 -0.016592054 -0.28441823 0.16262362 0.072018449 -508.50508 0 81100 -508.50508 -508.50508 -0.00056686532 -0.00034190562 -0.00081525509 -0.00054343524 -508.50508 0 81200 -508.50508 -508.50508 3.9080656e-07 3.3094564e-07 3.1652237e-07 5.2495167e-07 -508.50508 0 81300 -508.50508 -508.50508 -4.9751924e-09 -1.2241499e-08 -1.2041891e-08 9.3578128e-09 -508.50508 0 81400 -508.50508 -508.50508 -5.8971188e-10 -6.6529293e-09 1.3819153e-10 4.7456022e-09 -508.50508 0 81474 -508.50508 -508.50508 1.6000477e-09 -2.3042204e-09 -2.2663395e-09 9.3707029e-09 -508.50508 0 Loop time of 1.38791 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.504885397 -508.505082182 -508.505082182 Force two-norm initial, final = 0.587233 7.88724e-12 Force max component initial, final = 0.431611 7.38924e-12 Final line search alpha, max atom move = 1 7.38924e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2617 | 1.2617 | 1.2617 | 0.0 | 90.91 Neigh | 0.012416 | 0.012416 | 0.012416 | 0.0 | 0.89 Comm | 0.027966 | 0.027966 | 0.027966 | 0.0 | 2.01 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.05 Other | | 0.08491 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81474 -508.45689 -508.45689 157.62812 -424.05937 583.8311 313.11263 -508.45689 0 81500 -508.45717 -508.45717 -28.114496 3.066866 -82.281874 -5.1284814 -508.45717 0 81600 -508.45719 -508.45719 -0.98053792 -1.5814916 -0.38988529 -0.97023692 -508.45719 0 81700 -508.45719 -508.45719 0.55579376 0.18573803 1.2206044 0.26103889 -508.45719 0 81800 -508.45719 -508.45719 0.23466847 0.32423087 0.21203528 0.16773924 -508.45719 0 81900 -508.45719 -508.45719 0.081629188 0.090321417 0.086358427 0.06820772 -508.45719 0 82000 -508.45719 -508.45719 9.1652517e-07 3.8323974e-06 2.7548758e-06 -3.8376977e-06 -508.45719 0 82100 -508.45719 -508.45719 2.5849951e-08 -1.1074422e-07 1.3443332e-07 5.3860754e-08 -508.45719 0 82200 -508.45719 -508.45719 -6.9467922e-09 -9.4475682e-10 -6.0003004e-09 -1.3895319e-08 -508.45719 0 82203 -508.45719 -508.45719 -7.9024933e-09 -1.2512557e-08 -8.6035627e-09 -2.59136e-09 -508.45719 0 Loop time of 1.44439 on 1 procs for 729 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.456887379 -508.457190052 -508.457190052 Force two-norm initial, final = 0.622745 1.27549e-11 Force max component initial, final = 0.460402 9.87063e-12 Final line search alpha, max atom move = 1 9.87063e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3067 | 1.3067 | 1.3067 | 0.0 | 90.47 Neigh | 0.021132 | 0.021132 | 0.021132 | 0.0 | 1.46 Comm | 0.029077 | 0.029077 | 0.029077 | 0.0 | 2.01 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.05 Other | | 0.08649 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82203 -508.38357 -508.38357 186.51518 -400.16036 593.88627 365.81962 -508.38357 0 82300 -508.38392 -508.38392 5.6745103 4.8506229 0.70646694 11.466441 -508.38392 0 82400 -508.38392 -508.38392 0.47179456 0.32829647 0.57179646 0.51529077 -508.38392 0 82500 -508.38392 -508.38392 0.10851576 0.257555 0.24899727 -0.18100499 -508.38392 0 82600 -508.38392 -508.38392 -2.9682735e-05 -6.6886625e-05 -0.00021190329 0.0001897417 -508.38392 0 82700 -508.38392 -508.38392 -7.9459244e-08 -4.8703698e-07 4.1382264e-07 -1.6516339e-07 -508.38392 0 82800 -508.38392 -508.38392 -1.0841435e-07 -1.2842365e-07 -7.76006e-08 -1.1921879e-07 -508.38392 0 82854 -508.38392 -508.38392 -8.5684642e-10 4.3874062e-09 -1.0109672e-09 -5.9469782e-09 -508.38392 0 Loop time of 1.3593 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.383571019 -508.383918069 -508.383918069 Force two-norm initial, final = 0.63695 8.65881e-12 Force max component initial, final = 0.468373 4.69016e-12 Final line search alpha, max atom move = 1 4.69016e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2151 | 1.2151 | 1.2151 | 0.0 | 89.39 Neigh | 0.033743 | 0.033743 | 0.033743 | 0.0 | 2.48 Comm | 0.027885 | 0.027885 | 0.027885 | 0.0 | 2.05 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.05 Other | | 0.08173 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82854 -508.29335 -508.29335 246.97584 -296.03388 569.85357 467.10785 -508.29335 0 82900 -508.29388 -508.29388 -49.047196 -40.208551 -23.101596 -83.831441 -508.29388 0 83000 -508.29391 -508.29391 1.8577515 4.3987271 -1.8640528 3.0385804 -508.29391 0 83100 -508.29391 -508.29391 0.27163375 -0.16913022 0.61772762 0.36630383 -508.29391 0 83200 -508.29391 -508.29391 0.21621868 0.67080284 -0.19802299 0.17587619 -508.29391 0 83300 -508.29391 -508.29391 0.0024929619 0.002867703 0.0020766459 0.0025345368 -508.29391 0 83400 -508.29391 -508.29391 2.71749e-07 -1.3078872e-06 -6.2310006e-06 8.3541349e-06 -508.29391 0 83500 -508.29391 -508.29391 -2.6547679e-09 -5.8332621e-09 -3.4719478e-09 1.340906e-09 -508.29391 0 83600 -508.29391 -508.29391 2.602621e-09 2.3567009e-09 3.8627933e-09 1.5883688e-09 -508.29391 0 83619 -508.29391 -508.29391 6.1972588e-10 5.8864893e-10 1.4929617e-09 -2.2243298e-10 -508.29391 0 Loop time of 1.55009 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.293351376 -508.293912319 -508.293912319 Force two-norm initial, final = 0.632125 1.72586e-12 Force max component initial, final = 0.449468 1.17749e-12 Final line search alpha, max atom move = 1 1.17749e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3939 | 1.3939 | 1.3939 | 0.0 | 89.93 Neigh | 0.031924 | 0.031924 | 0.031924 | 0.0 | 2.06 Comm | 0.031451 | 0.031451 | 0.031451 | 0.0 | 2.03 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.06 Other | | 0.09173 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83619 -508.20171 -508.20171 372.94335 -45.285873 504.80162 659.31431 -508.20171 0 83700 -508.20304 -508.20304 -0.08991873 -4.6049265 3.3848557 0.9503146 -508.20304 0 83800 -508.20304 -508.20304 0.37956123 0.56651101 0.38182338 0.1903493 -508.20304 0 83900 -508.20304 -508.20304 -0.17258822 -0.13437539 -0.19016507 -0.1932242 -508.20304 0 84000 -508.20304 -508.20304 0.0022981342 0.0023100662 0.0023636072 0.0022207293 -508.20304 0 84100 -508.20304 -508.20304 3.3425039e-08 -3.9032205e-08 1.6660512e-07 -2.7297795e-08 -508.20304 0 84200 -508.20304 -508.20304 -2.4328139e-09 -6.1215421e-09 -1.2069172e-08 1.0892273e-08 -508.20304 0 84296 -508.20304 -508.20304 4.3940878e-09 -4.9363873e-09 7.4270796e-09 1.0691571e-08 -508.20304 0 Loop time of 1.40364 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.201706698 -508.203043887 -508.203043887 Force two-norm initial, final = 0.671478 1.10507e-11 Force max component initial, final = 0.520109 8.43474e-12 Final line search alpha, max atom move = 1 8.43474e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2558 | 1.2558 | 1.2558 | 0.0 | 89.47 Neigh | 0.034501 | 0.034501 | 0.034501 | 0.0 | 2.46 Comm | 0.028655 | 0.028655 | 0.028655 | 0.0 | 2.04 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.05 Other | | 0.08376 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84296 -508.12642 -508.12642 380.97943 90.5904 395.03708 657.31081 -508.12642 0 84300 -508.12673 -508.12673 -149.53076 -560.03075 -501.61966 613.05811 -508.12673 0 84400 -508.12791 -508.12791 1.6204141 3.1389604 -1.6960688 3.4183507 -508.12791 0 84500 -508.12791 -508.12791 1.6002978 2.4410073 -0.73179912 3.0916851 -508.12791 0 84600 -508.12791 -508.12791 0.030947696 0.036769087 0.024568059 0.031505941 -508.12791 0 84700 -508.12791 -508.12791 0.00014046375 0.00060396409 -0.00026864734 8.6074508e-05 -508.12791 0 84800 -508.12791 -508.12791 -3.5339664e-09 -7.6431042e-08 2.5875417e-08 3.9953726e-08 -508.12791 0 84894 -508.12791 -508.12791 1.0714654e-08 1.1907537e-08 1.2257839e-08 7.9785863e-09 -508.12791 0 Loop time of 1.24489 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.126415427 -508.127913805 -508.127913805 Force two-norm initial, final = 0.628088 1.51401e-11 Force max component initial, final = 0.518664 9.67443e-12 Final line search alpha, max atom move = 1 9.67443e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0856 | 1.0856 | 1.0856 | 0.0 | 87.21 Neigh | 0.06005 | 0.06005 | 0.06005 | 0.0 | 4.82 Comm | 0.026467 | 0.026467 | 0.026467 | 0.0 | 2.13 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.05 Other | | 0.07197 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 84894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84894 -508.07257 -508.07257 206.88905 -42.538334 253.24512 409.96037 -508.07257 0 84900 -508.07298 -508.07298 14.706177 -70.83078 168.49817 -53.548856 -508.07298 0 85000 -508.0732 -508.0732 0.33369216 -4.8348212 2.4020176 3.4338801 -508.0732 0 85100 -508.0732 -508.0732 2.2767543 3.3072159 -0.64387586 4.1669227 -508.0732 0 85200 -508.0732 -508.0732 0.25488752 0.44484311 0.10126469 0.21855476 -508.0732 0 85300 -508.0732 -508.0732 0.70639818 0.3218089 0.81462636 0.98275929 -508.0732 0 85400 -508.0732 -508.0732 0.10934885 0.21754555 0.068706583 0.041794405 -508.0732 0 85500 -508.0732 -508.0732 0.00045427922 -0.0035972419 0.016951844 -0.011991765 -508.0732 0 85600 -508.0732 -508.0732 -0.00087702668 -0.00086792741 -0.00089715422 -0.00086599841 -508.0732 0 85700 -508.0732 -508.0732 -5.5422325e-07 1.7316027e-08 -2.5168113e-06 8.3682546e-07 -508.0732 0 85800 -508.0732 -508.0732 2.6927047e-08 -6.4077402e-08 -3.0526339e-09 1.4791118e-07 -508.0732 0 85819 -508.0732 -508.0732 1.4691391e-08 1.1923878e-08 1.2221658e-08 1.9928638e-08 -508.0732 0 Loop time of 1.8996 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.072567819 -508.073204511 -508.073204511 Force two-norm initial, final = 0.394063 2.30691e-11 Force max component initial, final = 0.323579 1.573e-11 Final line search alpha, max atom move = 1 1.573e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7105 | 1.7105 | 1.7105 | 0.0 | 90.04 Neigh | 0.035959 | 0.035959 | 0.035959 | 0.0 | 1.89 Comm | 0.038328 | 0.038328 | 0.038328 | 0.0 | 2.02 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.05 Other | | 0.1136 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85819 -508.03774 -508.03774 48.001062 -129.12348 114.64519 158.48148 -508.03774 0 85900 -508.03785 -508.03785 -0.095459047 2.643464 -3.7554562 0.82561513 -508.03785 0 86000 -508.03785 -508.03785 0.030098789 -0.26820786 -0.94910004 1.3076043 -508.03785 0 86100 -508.03785 -508.03785 -0.025276756 -0.016789851 0.034423517 -0.093463935 -508.03785 0 86200 -508.03785 -508.03785 0.0018596529 -0.0086451895 -0.0095492804 0.023773428 -508.03785 0 86300 -508.03785 -508.03785 3.2355953e-06 3.1126411e-06 2.9045446e-06 3.6896002e-06 -508.03785 0 86400 -508.03785 -508.03785 1.3661327e-08 -4.5815554e-09 7.6738537e-08 -3.1173e-08 -508.03785 0 86427 -508.03785 -508.03785 9.6243573e-10 5.1561814e-09 3.0570364e-11 -2.2994446e-09 -508.03785 0 Loop time of 1.27868 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.037737008 -508.037848241 -508.037848241 Force two-norm initial, final = 0.189046 6.64553e-12 Force max component initial, final = 0.12511 4.07087e-12 Final line search alpha, max atom move = 1 4.07087e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1624 | 1.1624 | 1.1624 | 0.0 | 90.90 Neigh | 0.012359 | 0.012359 | 0.012359 | 0.0 | 0.97 Comm | 0.025319 | 0.025319 | 0.025319 | 0.0 | 1.98 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.05 Other | | 0.07779 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 86427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86427 -508.02172 -508.02172 -39.143902 -72.962157 -5.9796104 -38.489937 -508.02172 0 86500 -508.02174 -508.02174 -1.1485957 -1.793958 -3.8319421 2.1801129 -508.02174 0 86600 -508.02174 -508.02174 0.81390495 1.4771483 2.1836502 -1.2190837 -508.02174 0 86700 -508.02175 -508.02175 0.089586141 1.4878932 0.18508826 -1.404223 -508.02175 0 86800 -508.02175 -508.02175 0.016061375 -0.013967652 -0.0077855547 0.06993733 -508.02175 0 86900 -508.02175 -508.02175 -0.0032537817 -0.0028689457 -0.0031022736 -0.0037901259 -508.02175 0 86918 -508.02175 -508.02175 -0.00021244245 0.00045316405 0.00037933377 -0.0014698252 -508.02175 0 Loop time of 0.982114 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.021718164 -508.021745374 -508.021745374 Force two-norm initial, final = 0.0686935 1.32488e-06 Force max component initial, final = 0.0576013 1.16036e-06 Final line search alpha, max atom move = 1 1.16036e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90421 | 0.90421 | 0.90421 | 0.0 | 92.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018773 | 0.018773 | 0.018773 | 0.0 | 1.91 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.05 Other | | 0.05845 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 86918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86918 -508.02595 -508.02595 -133.23492 -56.054806 -131.98615 -211.6638 -508.02595 0 87000 -508.02626 -508.02626 0.08372247 0.50723128 6.8317021 -7.087766 -508.02626 0 87100 -508.02626 -508.02626 0.8740872 1.4168949 1.2173411 -0.011974388 -508.02626 0 87200 -508.02626 -508.02626 0.99883902 0.74598799 0.47138096 1.7791481 -508.02626 0 87300 -508.02626 -508.02626 0.03031895 -0.0034914651 -0.33215852 0.42660683 -508.02626 0 87400 -508.02626 -508.02626 0.15388783 0.24751052 0.10596159 0.10819137 -508.02626 0 87500 -508.02626 -508.02626 0.014511136 0.010740937 0.018837471 0.013955001 -508.02626 0 87600 -508.02626 -508.02626 0.00015123502 0.00035131089 0.00018650494 -8.4110772e-05 -508.02626 0 87700 -508.02626 -508.02626 5.996379e-07 6.2516374e-07 6.5123766e-07 5.225123e-07 -508.02626 0 87800 -508.02626 -508.02626 -3.8796623e-09 -4.3968984e-09 -4.4475184e-10 -6.7973367e-09 -508.02626 0 87900 -508.02626 -508.02626 -5.3019131e-09 -2.0686569e-10 -1.5354635e-08 -3.4423888e-10 -508.02626 0 87944 -508.02626 -508.02626 1.5653244e-08 2.3007522e-08 7.933506e-09 1.6018704e-08 -508.02626 0 Loop time of 2.10443 on 1 procs for 1026 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.025953476 -508.026261406 -508.026261406 Force two-norm initial, final = 0.213689 2.31874e-11 Force max component initial, final = 0.167096 1.81612e-11 Final line search alpha, max atom move = 1 1.81612e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9144 | 1.9144 | 1.9144 | 0.0 | 90.97 Neigh | 0.020482 | 0.020482 | 0.020482 | 0.0 | 0.97 Comm | 0.041593 | 0.041593 | 0.041593 | 0.0 | 1.98 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.05 Other | | 0.1266 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 87944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87944 -508.05285 -508.05285 -250.63519 -122.09593 -266.29071 -363.51894 -508.05285 0 88000 -508.05376 -508.05376 -4.3421147 -3.3469782 -1.4325956 -8.2467704 -508.05376 0 88100 -508.05378 -508.05378 -0.053377221 0.92887416 -0.7378978 -0.35110802 -508.05378 0 88200 -508.05378 -508.05378 -0.0055709972 -0.25056668 0.11001957 0.12383411 -508.05378 0 88300 -508.05378 -508.05378 -2.6150876e-05 -0.00019249452 0.00025336972 -0.00013932784 -508.05378 0 88400 -508.05378 -508.05378 -6.7451813e-06 3.2161233e-05 4.1757522e-05 -9.4154299e-05 -508.05378 0 88500 -508.05378 -508.05378 -3.9956242e-07 -4.255245e-07 -5.0336073e-07 -2.6980201e-07 -508.05378 0 88600 -508.05378 -508.05378 -2.6972744e-08 -9.2124844e-08 1.0805035e-08 4.015756e-10 -508.05378 0 88688 -508.05378 -508.05378 6.5593281e-09 1.2799417e-08 -5.648541e-09 1.2527108e-08 -508.05378 0 Loop time of 1.5364 on 1 procs for 744 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.052850695 -508.053784022 -508.053784022 Force two-norm initial, final = 0.388019 1.49938e-11 Force max component initial, final = 0.286939 1.01011e-11 Final line search alpha, max atom move = 1 1.01011e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3831 | 1.3831 | 1.3831 | 0.0 | 90.02 Neigh | 0.030356 | 0.030356 | 0.030356 | 0.0 | 1.98 Comm | 0.030822 | 0.030822 | 0.030822 | 0.0 | 2.01 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.05 Other | | 0.09124 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37518 ave 37518 max 37518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37518 Ave neighs/atom = 323.431 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88688 -508.10215 -508.10215 -253.10929 -11.592447 -384.25136 -363.48408 -508.10215 0 88700 -508.10301 -508.10301 -11.404965 -24.019673 -15.393132 5.197911 -508.10301 0 88800 -508.10321 -508.10321 -0.53816352 -5.1032349 -5.2649751 8.7537193 -508.10321 0 88900 -508.10322 -508.10322 -0.20638806 -0.17414455 -0.27890152 -0.1661181 -508.10322 0 89000 -508.10322 -508.10322 -0.021251937 -0.027113024 -0.026192456 -0.010450331 -508.10322 0 89040 -508.10322 -508.10322 -0.0041368185 0.023873948 -0.040027645 0.0037432417 -508.10322 0 Loop time of 0.74998 on 1 procs for 352 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 = -508.102153153 -508.103218538 -508.103218538 Force two-norm initial, final = 0.439392 7.74477e-05 Force max component initial, final = 0.303229 3.15831e-05 Final line search alpha, max atom move = 1 3.15831e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64946 | 0.64946 | 0.64946 | 0.0 | 86.60 Neigh | 0.041911 | 0.041911 | 0.041911 | 0.0 | 5.59 Comm | 0.016136 | 0.016136 | 0.016136 | 0.0 | 2.15 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.05 Other | | 0.04198 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 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 : 89040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89040 -508.1617 -508.1617 -56.439731 357.5904 -468.78624 -58.123349 -508.1617 0 89100 -508.162 -508.162 11.6033 6.1602749 13.622668 15.026957 -508.162 0 89200 -508.162 -508.162 -3.5706512 0.78810825 -5.0891887 -6.4108733 -508.162 0 89300 -508.16201 -508.16201 0.3221354 -3.1613804 -0.49848651 4.6262731 -508.16201 0 89400 -508.16201 -508.16201 -0.13845711 0.10174586 1.0839331 -1.6010503 -508.16201 0 89500 -508.16201 -508.16201 -0.039050619 -0.29854701 -0.063796889 0.24519204 -508.16201 0 89600 -508.16201 -508.16201 0.0053437593 -0.11811517 0.40631657 -0.27217012 -508.16201 0 89700 -508.16201 -508.16201 -0.58174752 -0.66392483 -0.56907845 -0.51223928 -508.16201 0 89800 -508.16201 -508.16201 0.018868416 0.021545762 0.018747229 0.016312256 -508.16201 0 89900 -508.16201 -508.16201 3.452063e-05 -0.00049501786 0.00061072836 -1.2148613e-05 -508.16201 0 90000 -508.16201 -508.16201 4.3211117e-07 6.0154345e-07 1.6121524e-07 5.3357482e-07 -508.16201 0 90100 -508.16201 -508.16201 -3.7389447e-09 -9.037265e-10 -5.0539378e-09 -5.2591698e-09 -508.16201 0 90200 -508.16201 -508.16201 -1.1076043e-08 -1.2165839e-08 -1.5420582e-08 -5.6417092e-09 -508.16201 0 90257 -508.16201 -508.16201 5.3978402e-09 4.9760071e-09 2.7265257e-09 8.4909876e-09 -508.16201 0 Loop time of 2.51144 on 1 procs for 1217 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.161703866 -508.162007396 -508.162007396 Force two-norm initial, final = 0.473554 8.37647e-12 Force max component initial, final = 0.369852 6.69883e-12 Final line search alpha, max atom move = 1 6.69883e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2906 | 2.2906 | 2.2906 | 0.0 | 91.21 Neigh | 0.020257 | 0.020257 | 0.020257 | 0.0 | 0.81 Comm | 0.049374 | 0.049374 | 0.049374 | 0.0 | 1.97 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 0.05 Other | | 0.1496 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90257 -508.21445 -508.21445 79.864393 589.54157 -520.17701 170.22862 -508.21445 0 90300 -508.21463 -508.21463 -3.7320759 -4.4829818 -3.6341744 -3.0790713 -508.21463 0 90400 -508.21464 -508.21464 1.23139 5.1911312 1.4830219 -2.9799831 -508.21464 0 90500 -508.21464 -508.21464 0.20101772 -0.026081013 -0.065500855 0.69463503 -508.21464 0 90600 -508.21464 -508.21464 0.053858091 0.13777225 -0.11923072 0.14303274 -508.21464 0 90700 -508.21464 -508.21464 4.4263145e-07 1.469714e-06 6.9873819e-07 -8.4055782e-07 -508.21464 0 90800 -508.21464 -508.21464 -5.8975413e-08 -1.5374855e-07 -9.6341682e-08 7.3163995e-08 -508.21464 0 90900 -508.21464 -508.21464 1.6720927e-08 1.4994576e-08 9.787526e-09 2.5380678e-08 -508.21464 0 90924 -508.21464 -508.21464 -1.0668301e-08 -1.6584438e-08 -8.2884799e-09 -7.1319832e-09 -508.21464 0 Loop time of 1.40239 on 1 procs for 667 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.214446871 -508.214639667 -508.214639667 Force two-norm initial, final = 0.635424 1.58026e-11 Force max component initial, final = 0.465097 1.30808e-11 Final line search alpha, max atom move = 1 1.30808e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2669 | 1.2669 | 1.2669 | 0.0 | 90.34 Neigh | 0.022754 | 0.022754 | 0.022754 | 0.0 | 1.62 Comm | 0.027987 | 0.027987 | 0.027987 | 0.0 | 2.00 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.05 Other | | 0.08389 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37254 ave 37254 max 37254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37254 Ave neighs/atom = 321.155 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 : 90924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90924 -508.25196 -508.25196 93.176524 636.78202 -548.09143 190.83898 -508.25196 0 91000 -508.25217 -508.25217 -3.3876022 -17.852283 8.8321944 -1.1427176 -508.25217 0 91100 -508.25217 -508.25217 -0.088784005 -0.12251304 -0.27859215 0.13475317 -508.25217 0 91200 -508.25217 -508.25217 -0.0095840909 -0.017101874 -0.0054717928 -0.0061786056 -508.25217 0 91300 -508.25217 -508.25217 -4.7783749e-05 -9.632279e-05 8.4675938e-07 -4.7875218e-05 -508.25217 0 91400 -508.25217 -508.25217 -1.3182426e-08 -1.1135105e-08 -3.8283158e-09 -2.4583858e-08 -508.25217 0 91497 -508.25217 -508.25217 8.5006252e-09 1.6227282e-08 3.5573495e-09 5.7172442e-09 -508.25217 0 Loop time of 1.20059 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.251957369 -508.252167098 -508.252167098 Force two-norm initial, final = 0.68019 1.85919e-11 Force max component initial, final = 0.502396 1.27998e-11 Final line search alpha, max atom move = 1 1.27998e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0912 | 1.0912 | 1.0912 | 0.0 | 90.89 Neigh | 0.01288 | 0.01288 | 0.01288 | 0.0 | 1.07 Comm | 0.02376 | 0.02376 | 0.02376 | 0.0 | 1.98 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.05 Other | | 0.07205 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37258 ave 37258 max 37258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37258 Ave neighs/atom = 321.19 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91497 -508.27016 -508.27016 36.485156 598.9211 -559.39399 69.928359 -508.27016 0 91500 -508.2703 -508.2703 -4.9460905 -53.197082 24.674539 13.684272 -508.2703 0 91600 -508.27033 -508.27033 2.5542475 2.9510298 -0.84709202 5.5588048 -508.27033 0 91700 -508.27033 -508.27033 0.82377324 0.69581358 1.8537025 -0.078196416 -508.27033 0 91800 -508.27033 -508.27033 1.2003272 0.42322746 0.95737554 2.2203785 -508.27033 0 91900 -508.27033 -508.27033 0.01812469 0.35315294 0.076869403 -0.37564827 -508.27033 0 92000 -508.27033 -508.27033 0.00029351021 0.0017423502 -0.00073617858 -0.000125641 -508.27033 0 92100 -508.27033 -508.27033 -2.5860008e-06 1.2119485e-06 -1.8649147e-05 9.6791963e-06 -508.27033 0 92200 -508.27033 -508.27033 5.6361104e-07 9.3092188e-07 5.4041546e-07 2.194958e-07 -508.27033 0 92300 -508.27033 -508.27033 1.0744548e-10 -4.9792503e-09 -1.0662625e-10 5.408213e-09 -508.27033 0 92317 -508.27033 -508.27033 2.1581652e-09 3.4079825e-09 -2.3248015e-09 5.3913146e-09 -508.27033 0 Loop time of 1.66581 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 = -508.270157149 -508.270329611 -508.270329611 Force two-norm initial, final = 0.649348 5.93365e-12 Force max component initial, final = 0.472561 4.25385e-12 Final line search alpha, max atom move = 1 4.25385e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5256 | 1.5256 | 1.5256 | 0.0 | 91.58 Neigh | 0.0077171 | 0.0077171 | 0.0077171 | 0.0 | 0.46 Comm | 0.03233 | 0.03233 | 0.03233 | 0.0 | 1.94 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.06 Other | | 0.09904 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92317 -508.26667 -508.26667 -30.02724 541.17552 -558.51017 -72.747065 -508.26667 0 92400 -508.26682 -508.26682 1.7707025 -7.8773787 10.737006 2.4524802 -508.26682 0 92500 -508.26682 -508.26682 0.20932466 1.3040218 -1.4807906 0.80474274 -508.26682 0 92600 -508.26682 -508.26682 0.00050691292 0.010157027 -0.00055685792 -0.0080794298 -508.26682 0 92700 -508.26682 -508.26682 -7.9621884e-05 -0.0011015315 0.00051143224 0.00035123356 -508.26682 0 92800 -508.26682 -508.26682 2.9501986e-07 1.5277725e-08 5.3557126e-07 3.342106e-07 -508.26682 0 92828 -508.26682 -508.26682 -4.3172516e-08 8.0882717e-08 -6.4712588e-08 -1.4568768e-07 -508.26682 0 Loop time of 1.03667 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.266670231 -508.266824904 -508.266824904 Force two-norm initial, final = 0.616463 1.41652e-10 Force max component initial, final = 0.440687 1.14954e-10 Final line search alpha, max atom move = 1 1.14954e-10 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94053 | 0.94053 | 0.94053 | 0.0 | 90.73 Neigh | 0.014198 | 0.014198 | 0.014198 | 0.0 | 1.37 Comm | 0.020533 | 0.020533 | 0.020533 | 0.0 | 1.98 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.06 Other | | 0.06072 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37230 ave 37230 max 37230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37230 Ave neighs/atom = 320.948 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92828 -508.23953 -508.23953 -54.23895 489.68746 -550.91337 -101.49094 -508.23953 0 92900 -508.23968 -508.23968 -0.67212079 -0.97733194 -5.8050273 4.7659968 -508.23968 0 93000 -508.23968 -508.23968 -0.92688496 -1.0593043 -2.2292838 0.50793317 -508.23968 0 93100 -508.23968 -508.23968 -1.0853863 -0.9730294 -1.3818726 -0.90125687 -508.23968 0 93200 -508.23968 -508.23968 -0.086309962 -0.08474872 -0.09385355 -0.080327615 -508.23968 0 93300 -508.23968 -508.23968 -0.0034549019 -0.0017018048 -0.0056940963 -0.0029688046 -508.23968 0 93400 -508.23968 -508.23968 -6.42185e-05 -2.7447145e-05 -8.3838501e-05 -8.1369854e-05 -508.23968 0 93500 -508.23968 -508.23968 -3.4417469e-07 -3.6974432e-07 -2.6847733e-07 -3.9430242e-07 -508.23968 0 93527 -508.23968 -508.23968 2.9395209e-07 1.7757984e-07 4.9013845e-07 2.1413798e-07 -508.23968 0 Loop time of 1.44455 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.239527819 -508.239676374 -508.239676374 Force two-norm initial, final = 0.587845 4.50761e-10 Force max component initial, final = 0.43468 3.86816e-10 Final line search alpha, max atom move = 1 3.86816e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3169 | 1.3169 | 1.3169 | 0.0 | 91.16 Neigh | 0.012895 | 0.012895 | 0.012895 | 0.0 | 0.89 Comm | 0.028166 | 0.028166 | 0.028166 | 0.0 | 1.95 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.05 Other | | 0.08572 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37066 ave 37066 max 37066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37066 Ave neighs/atom = 319.534 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93527 -508.18688 -508.18688 -41.260103 396.04824 -535.69221 15.863654 -508.18688 0 93600 -508.18717 -508.18717 0.14430433 0.20655473 0.20753108 0.018827172 -508.18717 0 93700 -508.18717 -508.18717 0.019804068 0.0079854265 -0.0045602 0.055986978 -508.18717 0 93800 -508.18717 -508.18717 -0.0038296754 0.0056191585 0.052032494 -0.069140679 -508.18717 0 93900 -508.18717 -508.18717 0.00086710486 -0.07560537 0.054125318 0.024081366 -508.18717 0 94000 -508.18717 -508.18717 -9.7937352e-06 -6.1436651e-06 1.1095726e-05 -3.4333266e-05 -508.18717 0 94100 -508.18717 -508.18717 7.3685623e-08 2.4084435e-08 -1.4801645e-07 3.4498888e-07 -508.18717 0 94200 -508.18717 -508.18717 1.476104e-08 -1.0216337e-08 4.1945578e-08 1.2553878e-08 -508.18717 0 94257 -508.18717 -508.18717 4.9135236e-09 8.4006738e-09 -2.0515443e-10 6.5450513e-09 -508.18717 0 Loop time of 1.49359 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 = -508.186876962 -508.187166541 -508.187166541 Force two-norm initial, final = 0.531492 8.99085e-12 Force max component initial, final = 0.422654 6.62651e-12 Final line search alpha, max atom move = 1 6.62651e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3633 | 1.3633 | 1.3633 | 0.0 | 91.27 Neigh | 0.010749 | 0.010749 | 0.010749 | 0.0 | 0.72 Comm | 0.029212 | 0.029212 | 0.029212 | 0.0 | 1.96 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.06 Other | | 0.08929 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37098 ave 37098 max 37098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37098 Ave neighs/atom = 319.81 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94257 -508.1081 -508.1081 -22.390263 225.18055 -505.71429 213.36295 -508.1081 0 94300 -508.10875 -508.10875 1.5050817 1.6179115 2.116202 0.78113169 -508.10875 0 94400 -508.10876 -508.10876 -0.36117181 0.55857381 -3.6302856 1.9881964 -508.10876 0 94500 -508.10876 -508.10876 3.3757235 5.7934753 3.0755124 1.2581829 -508.10876 0 94600 -508.10876 -508.10876 -0.39837132 -1.1923291 -0.046523379 0.043738519 -508.10876 0 94700 -508.10876 -508.10876 0.0056783015 -0.018021991 0.02330286 0.011754036 -508.10876 0 94800 -508.10876 -508.10876 1.2756017e-06 -2.661139e-05 5.1221739e-06 2.5316022e-05 -508.10876 0 94809 -508.10876 -508.10876 6.5233012e-05 0.00013617703 3.6964907e-06 5.5825517e-05 -508.10876 0 Loop time of 1.17401 on 1 procs for 552 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.108097805 -508.108760794 -508.108760794 Force two-norm initial, final = 0.48468 1.17256e-07 Force max component initial, final = 0.398998 1.07429e-07 Final line search alpha, max atom move = 1 1.07429e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0518 | 1.0518 | 1.0518 | 0.0 | 89.59 Neigh | 0.029128 | 0.029128 | 0.029128 | 0.0 | 2.48 Comm | 0.023766 | 0.023766 | 0.023766 | 0.0 | 2.02 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.05 Other | | 0.06857 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37106 ave 37106 max 37106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37106 Ave neighs/atom = 319.879 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 : 94809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94809 -508.00431 -508.00431 2.184984 12.024542 -448.6272 443.15761 -508.00431 0 94900 -508.00562 -508.00562 -3.4399341 -2.4340843 -3.3457656 -4.5399524 -508.00562 0 95000 -508.00562 -508.00562 -0.025686275 -0.7540696 -0.57618657 1.2531973 -508.00562 0 95100 -508.00562 -508.00562 -0.001819188 -0.0026489655 -0.0040245885 0.0012159901 -508.00562 0 95200 -508.00562 -508.00562 -2.9771858e-08 1.79969e-05 1.9044898e-05 -3.7131114e-05 -508.00562 0 95300 -508.00562 -508.00562 4.3279453e-10 -1.2916589e-09 -4.3882573e-09 6.9782998e-09 -508.00562 0 95400 -508.00562 -508.00562 5.107278e-09 5.3135941e-09 3.7003916e-09 6.3078484e-09 -508.00562 0 95442 -508.00562 -508.00562 2.9427816e-10 -8.4432362e-10 3.8589111e-09 -2.1317531e-09 -508.00562 0 Loop time of 1.34462 on 1 procs for 633 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.004309013 -508.00562048 -508.00562048 Force two-norm initial, final = 0.526242 4.34128e-12 Force max component initial, final = 0.353966 3.04538e-12 Final line search alpha, max atom move = 1 3.04538e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1968 | 1.1968 | 1.1968 | 0.0 | 89.01 Neigh | 0.040811 | 0.040811 | 0.040811 | 0.0 | 3.04 Comm | 0.027488 | 0.027488 | 0.027488 | 0.0 | 2.04 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.05 Other | | 0.07869 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37142 ave 37142 max 37142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37142 Ave neighs/atom = 320.19 Neighbor list builds = 55 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 : 95442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95442 -507.87963 -507.87963 74.339639 -147.25086 -350.20823 720.47801 -507.87963 0 95500 -507.8822 -507.8822 -9.0923448 4.935916 -16.130294 -16.082656 -507.8822 0 95600 -507.88226 -507.88226 2.4425512 3.4367758 4.9662144 -1.0753367 -507.88226 0 95700 -507.88226 -507.88226 0.17461732 -1.5093141 1.422153 0.61101297 -507.88226 0 95800 -507.88226 -507.88226 8.0853353e-05 0.072001685 -0.025370115 -0.04638901 -507.88226 0 95900 -507.88226 -507.88226 0.0012763282 0.0019940978 0.0046716163 -0.0028367295 -507.88226 0 96000 -507.88226 -507.88226 6.9891688e-06 1.0896532e-05 -6.4698857e-06 1.654086e-05 -507.88226 0 96100 -507.88226 -507.88226 8.0066153e-09 1.4347004e-08 -5.9285888e-09 1.5601431e-08 -507.88226 0 96200 -507.88226 -507.88226 9.7738999e-11 -6.9164032e-09 2.8537655e-09 4.3558547e-09 -507.88226 0 96206 -507.88226 -507.88226 1.438887e-09 -8.7009663e-09 9.5864945e-09 3.4311329e-09 -507.88226 0 Loop time of 1.58648 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.879632701 -507.88226187 -507.88226187 Force two-norm initial, final = 0.68199 1.14195e-11 Force max component initial, final = 0.568492 7.56613e-12 Final line search alpha, max atom move = 1 7.56613e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4263 | 1.4263 | 1.4263 | 0.0 | 89.90 Neigh | 0.034914 | 0.034914 | 0.034914 | 0.0 | 2.20 Comm | 0.03207 | 0.03207 | 0.03207 | 0.0 | 2.02 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.05 Other | | 0.09214 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37170 ave 37170 max 37170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37170 Ave neighs/atom = 320.431 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 : 96206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96206 -507.74376 -507.74376 184.03209 -220.06312 -236.82519 1008.9846 -507.74376 0 96300 -507.74856 -507.74856 -3.2063382 -0.45619769 2.2622749 -11.425092 -507.74856 0 96400 -507.74859 -507.74859 -0.055140817 0.21282199 -0.873858 0.49561356 -507.74859 0 96500 -507.74859 -507.74859 -0.75790229 -0.65816818 -0.95965902 -0.65587968 -507.74859 0 96600 -507.74859 -507.74859 -0.0017231493 -0.0046146611 -0.0047560868 0.0042013 -507.74859 0 96700 -507.74859 -507.74859 -1.0223769e-05 -6.8466233e-05 2.7702207e-05 1.0092719e-05 -507.74859 0 96800 -507.74859 -507.74859 1.2111588e-08 1.7942707e-08 1.1869042e-08 6.5230147e-09 -507.74859 0 96861 -507.74859 -507.74859 -4.8819093e-09 -6.2188152e-09 -4.6792915e-09 -3.7476213e-09 -507.74859 0 Loop time of 1.39104 on 1 procs for 655 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.743761675 -507.748585854 -507.748585854 Force two-norm initial, final = 0.886472 7.08507e-12 Force max component initial, final = 0.796262 4.90977e-12 Final line search alpha, max atom move = 1 4.90977e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2327 | 1.2327 | 1.2327 | 0.0 | 88.62 Neigh | 0.048675 | 0.048675 | 0.048675 | 0.0 | 3.50 Comm | 0.028374 | 0.028374 | 0.028374 | 0.0 | 2.04 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.05 Other | | 0.08038 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96861 -507.60965 -507.60965 242.66004 -296.81676 -162.09116 1186.888 -507.60965 0 96900 -507.61631 -507.61631 -136.02729 14.531807 -271.78002 -150.83366 -507.61631 0 97000 -507.61658 -507.61658 7.5236911 6.4642912 5.747813 10.358969 -507.61658 0 97100 -507.61658 -507.61658 0.45755504 0.61462596 0.083571697 0.67446747 -507.61658 0 97200 -507.61658 -507.61658 -0.078148812 0.16997299 -0.35950281 -0.044916616 -507.61658 0 97300 -507.61658 -507.61658 0.075610865 0.0031140449 0.27514817 -0.051429615 -507.61658 0 97400 -507.61658 -507.61658 0.027184144 0.021177407 0.037484821 0.022890203 -507.61658 0 97500 -507.61658 -507.61658 0.009534153 0.0030608375 0.013007267 0.012534354 -507.61658 0 97600 -507.61658 -507.61658 -0.00053252771 -0.00077606583 -0.00088037011 5.8852814e-05 -507.61658 0 97636 -507.61658 -507.61658 -0.00024174197 0.00011792886 -0.0013054874 0.00046233264 -507.61658 0 Loop time of 1.61284 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.609648681 -507.616583835 -507.616583835 Force two-norm initial, final = 1.03247 1.10038e-06 Force max component initial, final = 0.93694 1.03095e-06 Final line search alpha, max atom move = 1 1.03095e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4487 | 1.4487 | 1.4487 | 0.0 | 89.83 Neigh | 0.037081 | 0.037081 | 0.037081 | 0.0 | 2.30 Comm | 0.032221 | 0.032221 | 0.032221 | 0.0 | 2.00 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.05 Other | | 0.09372 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37298 ave 37298 max 37298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37298 Ave neighs/atom = 321.534 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97636 -507.48737 -507.48737 189.50509 -425.76275 -135.90132 1130.1793 -507.48737 0 97700 -507.49389 -507.49389 10.261453 19.831431 -33.917367 44.870296 -507.49389 0 97800 -507.494 -507.494 2.2960081 0.20700309 1.9911452 4.6898759 -507.494 0 97900 -507.494 -507.494 -1.4857102 -2.343584 -0.883715 -1.2298317 -507.494 0 98000 -507.494 -507.494 -0.53749175 -0.53722468 -0.61258025 -0.46267032 -507.494 0 98100 -507.494 -507.494 0.45535088 0.57754758 0.24854228 0.53996279 -507.494 0 98200 -507.494 -507.494 0.00090446874 0.096346643 -0.10564281 0.012009572 -507.494 0 98300 -507.494 -507.494 -0.00035426926 -0.0020216958 0.0039374919 -0.002978604 -507.494 0 98400 -507.494 -507.494 3.3997635e-05 0.00026869936 0.0002992322 -0.00046593865 -507.494 0 98500 -507.494 -507.494 8.7189372e-09 8.0260031e-09 9.4690223e-09 8.6617863e-09 -507.494 0 98600 -507.494 -507.494 -1.1139114e-09 -2.4121717e-08 1.35527e-08 7.2272824e-09 -507.494 0 98654 -507.494 -507.494 -1.0459226e-09 -4.1322596e-09 -2.1077255e-10 1.2052645e-09 -507.494 0 Loop time of 2.12501 on 1 procs for 1018 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.487372875 -507.493997482 -507.493997482 Force two-norm initial, final = 1.01696 3.87322e-12 Force max component initial, final = 0.892557 3.26538e-12 Final line search alpha, max atom move = 1 3.26538e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9014 | 1.9014 | 1.9014 | 0.0 | 89.48 Neigh | 0.055816 | 0.055816 | 0.055816 | 0.0 | 2.63 Comm | 0.04279 | 0.04279 | 0.04279 | 0.0 | 2.01 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.05 Other | | 0.1237 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 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 : 98654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98654 -507.37666 -507.37666 78.560262 -560.26671 -129.84558 925.79307 -507.37666 0 98700 -507.38138 -507.38138 62.047835 -28.736799 63.224856 151.65545 -507.38138 0 98800 -507.38155 -507.38155 0.14929569 0.09548978 -0.22645931 0.5788566 -507.38155 0 98900 -507.38155 -507.38155 -0.1389186 -1.1611337 -0.19215731 0.93653515 -507.38155 0 99000 -507.38155 -507.38155 -0.86909326 -1.1728207 -0.79272558 -0.64173351 -507.38155 0 99100 -507.38155 -507.38155 -0.0031599625 -0.0020245238 -0.0038199345 -0.0036354292 -507.38155 0 99200 -507.38155 -507.38155 -1.4260958e-06 -9.4100076e-06 -9.9901084e-06 1.5121829e-05 -507.38155 0 99300 -507.38155 -507.38155 -5.2073853e-08 -1.6414565e-06 1.9981767e-07 1.2854172e-06 -507.38155 0 99346 -507.38155 -507.38155 -1.38688e-07 1.3150773e-07 -1.4048533e-07 -4.0708641e-07 -507.38155 0 Loop time of 1.49661 on 1 procs for 692 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 = -507.376655205 -507.381554505 -507.381554505 Force two-norm initial, final = 0.909813 3.57072e-10 Force max component initial, final = 0.731455 3.21614e-10 Final line search alpha, max atom move = 1 3.21614e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3115 | 1.3115 | 1.3115 | 0.0 | 87.63 Neigh | 0.065773 | 0.065773 | 0.065773 | 0.0 | 4.39 Comm | 0.031733 | 0.031733 | 0.031733 | 0.0 | 2.12 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.05 Other | | 0.08667 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 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 : 99346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99346 -507.27665 -507.27665 -8.3141183 -634.71824 -117.90135 727.67723 -507.27665 0 99400 -507.27994 -507.27994 19.813803 -16.468579 46.136 29.773988 -507.27994 0 99500 -507.28007 -507.28007 1.7447173 3.4258411 0.48787101 1.3204399 -507.28007 0 99600 -507.28007 -507.28007 -0.43167286 -0.20608142 -0.59647889 -0.49245826 -507.28007 0 99700 -507.28007 -507.28007 -0.10139695 -0.17534748 -0.069725211 -0.059118158 -507.28007 0 99800 -507.28007 -507.28007 -0.0057761387 0.024168435 -0.029264096 -0.012232756 -507.28007 0 99900 -507.28007 -507.28007 -1.6478463e-06 -8.9816846e-07 -2.9536394e-06 -1.091731e-06 -507.28007 0 100000 -507.28007 -507.28007 -5.6850316e-08 -3.1685814e-07 3.1902637e-07 -1.7271918e-07 -507.28007 0 100100 -507.28007 -507.28007 -5.4410143e-09 -4.9908822e-09 -8.4074675e-09 -2.9246931e-09 -507.28007 0 100162 -507.28007 -507.28007 1.8475141e-09 -2.206942e-10 1.2225674e-09 4.5406691e-09 -507.28007 0 Loop time of 1.77219 on 1 procs for 816 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.276650958 -507.280071122 -507.280071122 Force two-norm initial, final = 0.808253 4.1763e-12 Force max component initial, final = 0.575128 3.58856e-12 Final line search alpha, max atom move = 1 3.58856e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5568 | 1.5568 | 1.5568 | 0.0 | 87.84 Neigh | 0.074344 | 0.074344 | 0.074344 | 0.0 | 4.20 Comm | 0.037348 | 0.037348 | 0.037348 | 0.0 | 2.11 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.05 Other | | 0.1027 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100162 -507.18917 -507.18917 -66.677301 -642.04596 -111.11385 553.12791 -507.18917 0 100200 -507.19123 -507.19123 -14.710486 4.9722919 -0.93544601 -48.168303 -507.19123 0 100300 -507.19142 -507.19142 -1.6214898 2.7035841 -17.452261 9.8842072 -507.19142 0 100400 -507.19142 -507.19142 2.6371986 5.8134249 2.6934637 -0.59529262 -507.19142 0 100500 -507.19142 -507.19142 1.3143207 2.2727868 1.8437132 -0.17353802 -507.19142 0 100600 -507.19142 -507.19142 -0.017462082 0.13584775 -0.14835919 -0.039874806 -507.19142 0 100700 -507.19142 -507.19142 0.034426643 0.030874302 0.074133032 -0.0017274053 -507.19142 0 100800 -507.19142 -507.19142 0.00095209561 0.010182447 -0.0019573186 -0.0053688417 -507.19142 0 100900 -507.19142 -507.19142 -0.0040257831 -0.012803285 0.0049747963 -0.0042488602 -507.19142 0 101000 -507.19142 -507.19142 -3.6279298e-07 4.523017e-07 -3.524042e-06 1.9833613e-06 -507.19142 0 101098 -507.19142 -507.19142 2.2219121e-09 8.8939619e-09 -2.4644055e-09 2.3617983e-10 -507.19142 0 Loop time of 2.01511 on 1 procs for 936 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.189165592 -507.191421979 -507.191421979 Force two-norm initial, final = 0.706217 8.99649e-12 Force max component initial, final = 0.507588 7.03418e-12 Final line search alpha, max atom move = 1 7.03418e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7873 | 1.7873 | 1.7873 | 0.0 | 88.70 Neigh | 0.06524 | 0.06524 | 0.06524 | 0.0 | 3.24 Comm | 0.041512 | 0.041512 | 0.041512 | 0.0 | 2.06 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.05 Other | | 0.1197 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101098 -507.11643 -507.11643 -88.085197 -565.94095 -110.27609 411.96145 -507.11643 0 101100 -507.11654 -507.11654 -150.85698 -88.699945 -145.49063 -218.38037 -507.11654 0 101200 -507.11782 -507.11782 0.5873106 -8.7619304 0.75293651 9.7709257 -507.11782 0 101300 -507.11783 -507.11783 -4.9397369 -9.3147646 -3.3003363 -2.2041097 -507.11783 0 101400 -507.11783 -507.11783 0.54841833 0.30582714 0.84003053 0.49939731 -507.11783 0 101500 -507.11783 -507.11783 -0.14146887 -0.1591138 -0.14948761 -0.1158052 -507.11783 0 101600 -507.11783 -507.11783 -2.5155724e-05 0.00013514606 -0.00034942544 0.0001388122 -507.11783 0 101700 -507.11783 -507.11783 -9.9949737e-08 -1.2051363e-07 5.5779097e-07 -7.3712655e-07 -507.11783 0 101749 -507.11783 -507.11783 -6.575705e-09 -7.8771045e-09 -6.135952e-09 -5.7140585e-09 -507.11783 0 Loop time of 1.35823 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.116430574 -507.11783222 -507.11783222 Force two-norm initial, final = 0.583776 1.42694e-11 Force max component initial, final = 0.447515 6.23072e-12 Final line search alpha, max atom move = 1 6.23072e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1837 | 1.1837 | 1.1837 | 0.0 | 87.15 Neigh | 0.068362 | 0.068362 | 0.068362 | 0.0 | 5.03 Comm | 0.0287 | 0.0287 | 0.0287 | 0.0 | 2.11 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.05 Other | | 0.07658 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 101749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101749 -507.06051 -507.06051 -71.915869 -411.45951 -108.17699 303.88889 -507.06051 0 101800 -507.06129 -507.06129 -18.121322 -32.231579 -13.666228 -8.4661589 -507.06129 0 101900 -507.06131 -507.06131 -1.1725903 -2.4447205 -1.7478943 0.67484408 -507.06131 0 102000 -507.06132 -507.06132 -0.43686522 -0.51212367 -0.32134035 -0.47713164 -507.06132 0 102100 -507.06132 -507.06132 -0.0060047625 0.0045942687 -0.006014018 -0.016594538 -507.06132 0 102200 -507.06132 -507.06132 -5.4562272e-06 -3.699302e-05 2.2586942e-05 -1.9626035e-06 -507.06132 0 102300 -507.06132 -507.06132 1.6612654e-08 3.4926389e-08 1.9760704e-08 -4.8491303e-09 -507.06132 0 102398 -507.06132 -507.06132 -1.9694462e-09 -2.5547238e-09 3.5965774e-10 -3.7132727e-09 -507.06132 0 Loop time of 1.37613 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.060507671 -507.061316381 -507.061316381 Force two-norm initial, final = 0.432036 3.88978e-12 Force max component initial, final = 0.32541 2.93659e-12 Final line search alpha, max atom move = 1 2.93659e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2308 | 1.2308 | 1.2308 | 0.0 | 89.44 Neigh | 0.03452 | 0.03452 | 0.03452 | 0.0 | 2.51 Comm | 0.028007 | 0.028007 | 0.028007 | 0.0 | 2.04 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.05 Other | | 0.08186 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102398 -507.02282 -507.02282 -28.014927 -215.16503 -89.313663 220.43391 -507.02282 0 102400 -507.02285 -507.02285 -128.56369 -83.903739 -129.4233 -172.36404 -507.02285 0 102500 -507.02323 -507.02323 -29.858456 -26.473021 -38.1957 -24.906646 -507.02323 0 102600 -507.02323 -507.02323 2.6856881 1.1575052 3.6059098 3.2936493 -507.02323 0 102700 -507.02323 -507.02323 -0.02020471 -0.034169462 0.0038921171 -0.030336786 -507.02323 0 102800 -507.02323 -507.02323 0.0037947624 0.0039730062 -6.2007899e-05 0.0074732888 -507.02323 0 102900 -507.02323 -507.02323 3.3225161e-08 -7.3780037e-08 2.7404327e-08 1.4605119e-07 -507.02323 0 103000 -507.02323 -507.02323 5.1567531e-09 3.8757369e-09 5.9229875e-09 5.6715348e-09 -507.02323 0 103011 -507.02323 -507.02323 -3.418007e-09 -7.8470191e-11 -3.7776808e-09 -6.3978701e-09 -507.02323 0 Loop time of 1.3004 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.022819704 -507.023232582 -507.023232582 Force two-norm initial, final = 0.268876 6.23626e-12 Force max component initial, final = 0.174355 5.06045e-12 Final line search alpha, max atom move = 1 5.06045e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1446 | 1.1446 | 1.1446 | 0.0 | 88.02 Neigh | 0.051665 | 0.051665 | 0.051665 | 0.0 | 3.97 Comm | 0.02737 | 0.02737 | 0.02737 | 0.0 | 2.10 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.05 Other | | 0.07602 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 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 : 103011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103011 -507.00346 -507.00346 1.2493642 -63.346102 -63.202462 130.29666 -507.00346 0 103100 -507.00359 -507.00359 -1.1906048 -0.86731249 -1.4037158 -1.3007861 -507.00359 0 103200 -507.00359 -507.00359 -0.51476925 -0.50221935 -1.1501197 0.10803135 -507.00359 0 103300 -507.00359 -507.00359 0.042509219 0.042673456 0.032465979 0.052388224 -507.00359 0 103400 -507.00359 -507.00359 -0.013523482 -0.029728588 -0.020498995 0.0096571392 -507.00359 0 103500 -507.00359 -507.00359 -9.33067e-06 -1.1291504e-05 -8.2757531e-06 -8.4247524e-06 -507.00359 0 103600 -507.00359 -507.00359 -4.8005932e-09 -6.6007065e-09 -1.284591e-08 5.0448368e-09 -507.00359 0 103700 -507.00359 -507.00359 5.0641225e-09 5.3291758e-09 1.2628487e-08 -2.7652955e-09 -507.00359 0 103718 -507.00359 -507.00359 -2.3316555e-09 -1.3808488e-09 -4.6596091e-09 -9.545086e-10 -507.00359 0 Loop time of 1.46544 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.003459855 -507.003594505 -507.003594505 Force two-norm initial, final = 0.134751 4.21831e-12 Force max component initial, final = 0.103071 3.68624e-12 Final line search alpha, max atom move = 1 3.68624e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3263 | 1.3263 | 1.3263 | 0.0 | 90.51 Neigh | 0.020738 | 0.020738 | 0.020738 | 0.0 | 1.42 Comm | 0.029479 | 0.029479 | 0.029479 | 0.0 | 2.01 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.05 Other | | 0.08801 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 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 : 103718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103718 -507.00113 -507.00113 3.1183309 35.238925 -46.876679 20.992747 -507.00113 0 103800 -507.00113 -507.00113 0.019383493 0.22804527 -0.00044337637 -0.16945141 -507.00113 0 103900 -507.00113 -507.00113 0.0073476645 -0.058607631 0.47356063 -0.39291 -507.00113 0 104000 -507.00113 -507.00113 -0.096800094 -0.12883228 -0.070141132 -0.091426868 -507.00113 0 104100 -507.00113 -507.00113 -0.017749036 0.079484437 -0.10364081 -0.029090737 -507.00113 0 104200 -507.00113 -507.00113 -3.0931784e-05 -1.896491e-05 -3.9270615e-05 -3.4559826e-05 -507.00113 0 104300 -507.00113 -507.00113 -2.4001125e-06 -7.4430239e-06 -3.2024798e-06 3.4451661e-06 -507.00113 0 104400 -507.00113 -507.00113 -3.6107342e-08 -8.3387849e-08 -6.0921157e-08 3.598698e-08 -507.00113 0 104500 -507.00113 -507.00113 1.7475469e-09 1.4091477e-08 1.3333537e-08 -2.2182374e-08 -507.00113 0 104562 -507.00113 -507.00113 -6.2607049e-09 -4.3100566e-09 -9.8271753e-09 -4.6448829e-09 -507.00113 0 Loop time of 1.68537 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.001127258 -507.001134474 -507.001134474 Force two-norm initial, final = 0.0507163 9.39492e-12 Force max component initial, final = 0.0370845 7.77461e-12 Final line search alpha, max atom move = 1 7.77461e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5477 | 1.5477 | 1.5477 | 0.0 | 91.83 Neigh | 0.002702 | 0.002702 | 0.002702 | 0.0 | 0.16 Comm | 0.032781 | 0.032781 | 0.032781 | 0.0 | 1.95 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.05 Other | | 0.1011 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37282 ave 37282 max 37282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37282 Ave neighs/atom = 321.397 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104562 -507.01602 -507.01602 -0.54203807 130.77861 -32.222726 -100.182 -507.01602 0 104600 -507.0161 -507.0161 -8.758437 -5.249173 -6.422121 -14.604017 -507.0161 0 104700 -507.0161 -507.0161 0.36308538 0.027322855 0.36196114 0.69997213 -507.0161 0 104800 -507.0161 -507.0161 0.37407126 1.2071801 -1.4465245 1.3615582 -507.0161 0 104900 -507.0161 -507.0161 -0.2226424 0.53008022 -0.23268117 -0.96532627 -507.0161 0 105000 -507.0161 -507.0161 -0.22614612 -0.051446148 -0.33747027 -0.28952194 -507.0161 0 105100 -507.0161 -507.0161 -0.022895486 -0.02691249 -0.018970171 -0.022803798 -507.0161 0 105200 -507.0161 -507.0161 -0.001245505 -0.0014678886 -0.00092155078 -0.0013470756 -507.0161 0 105300 -507.0161 -507.0161 -3.8618242e-09 -3.1017505e-06 3.0166539e-06 7.3511172e-08 -507.0161 0 105400 -507.0161 -507.0161 -2.0455079e-07 -2.6667783e-07 -2.107882e-07 -1.3618635e-07 -507.0161 0 105460 -507.0161 -507.0161 1.6878717e-08 3.7133067e-08 2.0748994e-08 -7.2459093e-09 -507.0161 0 Loop time of 1.81791 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.016018233 -507.016103704 -507.016103704 Force two-norm initial, final = 0.138389 3.60302e-11 Force max component initial, final = 0.103461 2.93739e-11 Final line search alpha, max atom move = 1 2.93739e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6622 | 1.6622 | 1.6622 | 0.0 | 91.43 Neigh | 0.0086837 | 0.0086837 | 0.0086837 | 0.0 | 0.48 Comm | 0.035804 | 0.035804 | 0.035804 | 0.0 | 1.97 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.05 Other | | 0.11 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37290 ave 37290 max 37290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37290 Ave neighs/atom = 321.466 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105460 -507.05047 -507.05047 0.48172675 233.83003 -1.775323 -230.60953 -507.05047 0 105500 -507.05082 -507.05082 -23.928996 -2.0597846 -57.801872 -11.925332 -507.05082 0 105600 -507.05084 -507.05084 0.4340903 1.6295433 2.9594473 -3.2867196 -507.05084 0 105700 -507.05084 -507.05084 -0.03283569 -0.022099115 -0.035902871 -0.040505084 -507.05084 0 105800 -507.05084 -507.05084 0.0071270846 0.010204133 0.0045141608 0.0066629601 -507.05084 0 105900 -507.05084 -507.05084 6.0076962e-07 4.7445425e-06 4.6971985e-06 -7.6394321e-06 -507.05084 0 106000 -507.05084 -507.05084 1.8653847e-08 1.3941903e-08 1.0068761e-08 3.1950878e-08 -507.05084 0 106024 -507.05084 -507.05084 6.5730254e-08 1.0459362e-07 4.6151274e-08 4.6445869e-08 -507.05084 0 Loop time of 1.16428 on 1 procs for 564 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.050468616 -507.05084191 -507.05084191 Force two-norm initial, final = 0.271809 9.91708e-11 Force max component initial, final = 0.184977 8.27267e-11 Final line search alpha, max atom move = 1 8.27267e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0454 | 1.0454 | 1.0454 | 0.0 | 89.79 Neigh | 0.025517 | 0.025517 | 0.025517 | 0.0 | 2.19 Comm | 0.023563 | 0.023563 | 0.023563 | 0.0 | 2.02 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.05 Other | | 0.06906 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106024 -507.10591 -507.10591 21.650657 389.71611 29.098631 -353.86277 -507.10591 0 106100 -507.10672 -507.10672 16.242483 12.74903 26.853164 9.1252543 -507.10672 0 106200 -507.10673 -507.10673 1.6149326 0.67895091 1.8167697 2.3490771 -507.10673 0 106300 -507.10673 -507.10673 -0.22791489 0.3908085 -0.38948886 -0.68506431 -507.10673 0 106400 -507.10673 -507.10673 0.015192988 -0.027893164 0.013566147 0.05990598 -507.10673 0 106500 -507.10673 -507.10673 -0.0047824352 -0.005200196 -0.0044872291 -0.0046598806 -507.10673 0 106600 -507.10673 -507.10673 -3.4050609e-05 -4.4410573e-05 -2.1500373e-05 -3.624088e-05 -507.10673 0 106700 -507.10673 -507.10673 4.9843978e-10 -3.2149157e-08 -9.2960507e-09 4.2940527e-08 -507.10673 0 106800 -507.10673 -507.10673 -1.1032115e-09 1.7200349e-09 -2.001375e-09 -3.0282945e-09 -507.10673 0 106818 -507.10673 -507.10673 7.0761736e-09 6.8509267e-09 1.009425e-08 4.2833436e-09 -507.10673 0 Loop time of 1.59362 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.105910979 -507.106727104 -507.106727104 Force two-norm initial, final = 0.433182 1.24503e-11 Force max component initial, final = 0.308256 7.98371e-12 Final line search alpha, max atom move = 1 7.98371e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4353 | 1.4353 | 1.4353 | 0.0 | 90.07 Neigh | 0.030711 | 0.030711 | 0.030711 | 0.0 | 1.93 Comm | 0.032043 | 0.032043 | 0.032043 | 0.0 | 2.01 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.05 Other | | 0.09449 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106818 -507.18185 -507.18185 31.282843 529.49237 45.174948 -480.81879 -507.18185 0 106900 -507.18328 -507.18328 -0.9877985 1.7215049 -3.243379 -1.4415214 -507.18328 0 107000 -507.18328 -507.18328 -1.9708676 -2.3971119 -2.0043578 -1.511133 -507.18328 0 107100 -507.18329 -507.18329 0.96042617 1.05406 0.96116257 0.8660559 -507.18329 0 107200 -507.18329 -507.18329 -0.062693055 -0.17361573 -0.018569232 0.0041057956 -507.18329 0 107300 -507.18329 -507.18329 -0.0010857754 -0.00071549548 -0.002234343 -0.00030748772 -507.18329 0 107400 -507.18329 -507.18329 -4.75329e-06 -1.2984579e-06 -2.0726525e-05 7.7651133e-06 -507.18329 0 107500 -507.18329 -507.18329 -6.9880271e-08 -3.7517286e-07 8.3498213e-07 -6.6945009e-07 -507.18329 0 107600 -507.18329 -507.18329 -8.7219298e-08 -6.4755508e-08 -1.1051969e-07 -8.6382698e-08 -507.18329 0 107700 -507.18329 -507.18329 1.0282343e-09 4.3592214e-09 -3.9500356e-09 2.6755172e-09 -507.18329 0 107744 -507.18329 -507.18329 -3.6380642e-09 -8.1842424e-09 1.0745012e-09 -3.8044513e-09 -507.18329 0 Loop time of 1.90707 on 1 procs for 926 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.181854057 -507.183285324 -507.183285324 Force two-norm initial, final = 0.587566 7.51864e-12 Force max component initial, final = 0.41875 6.47038e-12 Final line search alpha, max atom move = 1 6.47038e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7193 | 1.7193 | 1.7193 | 0.0 | 90.15 Neigh | 0.032364 | 0.032364 | 0.032364 | 0.0 | 1.70 Comm | 0.038673 | 0.038673 | 0.038673 | 0.0 | 2.03 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.05 Other | | 0.1155 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 107744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107744 -507.27668 -507.27668 17.873732 616.83432 51.490558 -614.70368 -507.27668 0 107800 -507.27888 -507.27888 -4.6912875 -7.56551 -4.9325538 -1.5757986 -507.27888 0 107900 -507.27892 -507.27892 -1.018925 -0.78197984 0.30359587 -2.5783911 -507.27892 0 108000 -507.27892 -507.27892 -1.1127168 -1.0084639 -1.3057044 -1.0239821 -507.27892 0 108100 -507.27892 -507.27892 -0.081991828 -0.24268874 -0.63408166 0.63079491 -507.27892 0 108200 -507.27892 -507.27892 0.049312409 0.052019222 0.055465327 0.040452678 -507.27892 0 108300 -507.27892 -507.27892 3.7066314e-05 6.7445492e-05 9.9886767e-05 -5.6133317e-05 -507.27892 0 108400 -507.27892 -507.27892 4.2972154e-07 4.7464671e-09 9.6778872e-07 3.1662945e-07 -507.27892 0 108500 -507.27892 -507.27892 6.6427658e-08 6.1047327e-08 7.0213328e-08 6.8022319e-08 -507.27892 0 108600 -507.27892 -507.27892 4.0469548e-09 7.4280555e-09 -3.3247989e-09 8.0376078e-09 -507.27892 0 108630 -507.27892 -507.27892 -4.1206704e-10 -2.0683283e-09 6.6582458e-10 1.6630264e-10 -507.27892 0 Loop time of 1.8309 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 = -507.276678222 -507.2789244 -507.2789244 Force two-norm initial, final = 0.716605 2.34929e-12 Force max component initial, final = 0.487733 1.63478e-12 Final line search alpha, max atom move = 1 1.63478e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6404 | 1.6404 | 1.6404 | 0.0 | 89.60 Neigh | 0.041484 | 0.041484 | 0.041484 | 0.0 | 2.27 Comm | 0.037658 | 0.037658 | 0.037658 | 0.0 | 2.06 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.05 Other | | 0.1101 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108630 -507.38823 -507.38823 -25.92917 636.87975 59.320917 -773.98818 -507.38823 0 108700 -507.39153 -507.39153 13.798442 4.5412251 26.522819 10.33128 -507.39153 0 108800 -507.39157 -507.39157 0.020284316 0.51377192 0.10594801 -0.55886698 -507.39157 0 108900 -507.39157 -507.39157 0.13492921 0.39814707 0.52338904 -0.51674848 -507.39157 0 109000 -507.39157 -507.39157 -0.28250432 -0.30098917 -0.25342678 -0.29309701 -507.39157 0 109100 -507.39157 -507.39157 0.011111908 0.010522809 0.018395686 0.004417228 -507.39157 0 109200 -507.39157 -507.39157 2.0664451e-05 9.3595407e-05 -2.2199261e-05 -9.4027915e-06 -507.39157 0 109300 -507.39157 -507.39157 -4.3017075e-07 -1.1964321e-05 2.2254623e-05 -1.1580815e-05 -507.39157 0 109400 -507.39157 -507.39157 -5.3504529e-08 -7.7272247e-08 1.1393597e-07 -1.9717731e-07 -507.39157 0 109500 -507.39157 -507.39157 -5.7794605e-08 -1.2783455e-08 -7.7980362e-08 -8.2619998e-08 -507.39157 0 109570 -507.39157 -507.39157 -4.1171225e-09 -4.0472928e-09 -5.2458402e-09 -3.0582345e-09 -507.39157 0 Loop time of 1.94678 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.3882288 -507.391572418 -507.391572418 Force two-norm initial, final = 0.827939 9.30257e-12 Force max component initial, final = 0.611858 4.14636e-12 Final line search alpha, max atom move = 1 4.14636e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7513 | 1.7513 | 1.7513 | 0.0 | 89.96 Neigh | 0.036703 | 0.036703 | 0.036703 | 0.0 | 1.89 Comm | 0.039633 | 0.039633 | 0.039633 | 0.0 | 2.04 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.05 Other | | 0.1178 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 109570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109570 -507.51468 -507.51468 -114.1164 585.94596 67.634584 -995.92975 -507.51468 0 109600 -507.51919 -507.51919 -87.075426 -222.44347 -130.36301 91.580209 -507.51919 0 109700 -507.51962 -507.51962 17.851305 27.354987 29.065507 -2.8665785 -507.51962 0 109800 -507.51963 -507.51963 0.49592783 1.8460159 1.2416037 -1.5998362 -507.51963 0 109900 -507.51963 -507.51963 0.58112933 1.1804719 1.9049987 -1.3420826 -507.51963 0 110000 -507.51963 -507.51963 0.080154643 0.14645023 0.043273274 0.050740427 -507.51963 0 110100 -507.51963 -507.51963 0.05209859 0.0062570199 0.10300164 0.047037108 -507.51963 0 110200 -507.51963 -507.51963 0.019777796 0.028072058 0.016590076 0.014671253 -507.51963 0 110300 -507.51963 -507.51963 3.3899518e-05 -3.5076988e-05 -9.5986034e-06 0.00014637415 -507.51963 0 110400 -507.51963 -507.51963 2.8047211e-08 -5.4245063e-08 7.1228179e-08 6.7158519e-08 -507.51963 0 110457 -507.51963 -507.51963 -2.3058431e-08 -1.190486e-08 -3.376267e-08 -2.3507764e-08 -507.51963 0 Loop time of 1.81698 on 1 procs for 887 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.514684947 -507.519631519 -507.519631519 Force two-norm initial, final = 0.956574 3.61841e-11 Force max component initial, final = 0.787095 2.66767e-11 Final line search alpha, max atom move = 1 2.66767e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6243 | 1.6243 | 1.6243 | 0.0 | 89.40 Neigh | 0.045264 | 0.045264 | 0.045264 | 0.0 | 2.49 Comm | 0.037434 | 0.037434 | 0.037434 | 0.0 | 2.06 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.05 Other | | 0.1088 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 110457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110457 -507.65565 -507.65565 -226.5373 485.2269 70.895347 -1235.7342 -507.65565 0 110500 -507.66201 -507.66201 -26.046368 -99.630233 43.307051 -21.815923 -507.66201 0 110600 -507.66241 -507.66241 -23.816408 -14.943262 10.959587 -67.465547 -507.66241 0 110700 -507.66245 -507.66245 9.1968706 8.7392686 5.255222 13.596121 -507.66245 0 110800 -507.66245 -507.66245 1.16381 0.80031586 1.4277732 1.2633409 -507.66245 0 110900 -507.66245 -507.66245 0.055393755 0.09878545 0.094040079 -0.026644265 -507.66245 0 111000 -507.66245 -507.66245 5.4150696e-05 4.0311395e-05 0.00040476885 -0.00028262816 -507.66245 0 111046 -507.66245 -507.66245 3.7083238e-05 0.00028391304 -0.00015360546 -1.9057868e-05 -507.66245 0 Loop time of 1.29753 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.655653082 -507.662454671 -507.662454671 Force two-norm initial, final = 1.09894 2.56007e-07 Force max component initial, final = 0.97628 2.24173e-07 Final line search alpha, max atom move = 1 2.24173e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0746 | 1.0746 | 1.0746 | 0.0 | 82.82 Neigh | 0.11938 | 0.11938 | 0.11938 | 0.0 | 9.20 Comm | 0.03036 | 0.03036 | 0.03036 | 0.0 | 2.34 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.05 Other | | 0.07237 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 111046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111046 -507.81104 -507.81104 -324.41064 351.02813 61.207845 -1385.4679 -507.81104 0 111100 -507.81851 -507.81851 -16.066815 25.057487 17.969174 -91.227106 -507.81851 0 111200 -507.81877 -507.81877 -1.2411927 -0.32969057 2.1550646 -5.5489521 -507.81877 0 111300 -507.81877 -507.81877 2.998342 0.20236607 3.8546001 4.9380599 -507.81877 0 111400 -507.81877 -507.81877 0.029545564 0.092998647 -0.11351972 0.10915776 -507.81877 0 111500 -507.81877 -507.81877 0.09649555 0.56507976 -0.047899493 -0.22769361 -507.81877 0 111600 -507.81877 -507.81877 0.015608802 -0.065852886 0.020643994 0.092035297 -507.81877 0 111700 -507.81877 -507.81877 0.00022176532 0.00081793042 0.0013301972 -0.0014828316 -507.81877 0 111800 -507.81877 -507.81877 1.2895146e-05 6.8652757e-05 -0.0002136096 0.00018364228 -507.81877 0 111900 -507.81877 -507.81877 3.987162e-08 5.4814506e-08 2.580237e-08 3.8997983e-08 -507.81877 0 112000 -507.81877 -507.81877 1.7674277e-09 4.6963268e-10 2.7563599e-09 2.0762905e-09 -507.81877 0 112100 -507.81877 -507.81877 1.6285567e-09 1.4544134e-09 -5.4202349e-10 3.97328e-09 -507.81877 0 112108 -507.81877 -507.81877 1.0791327e-09 3.4362046e-09 -1.6742951e-09 1.4754884e-09 -507.81877 0 Loop time of 2.18314 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.811037978 -507.818772415 -507.818772415 Force two-norm initial, final = 1.1838 3.96566e-12 Force max component initial, final = 1.09413 2.71212e-12 Final line search alpha, max atom move = 1 2.71212e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9255 | 1.9255 | 1.9255 | 0.0 | 88.20 Neigh | 0.079292 | 0.079292 | 0.079292 | 0.0 | 3.63 Comm | 0.046342 | 0.046342 | 0.046342 | 0.0 | 2.12 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.05 Other | | 0.1306 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 Neighbor list builds = 110 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 : 112108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112108 -507.97466 -507.97466 -310.08193 257.62614 99.469905 -1287.3418 -507.97466 0 112200 -507.98036 -507.98036 61.479587 25.707599 73.307788 85.423373 -507.98036 0 112300 -507.98049 -507.98049 9.1940444 3.5643346 37.527256 -13.509457 -507.98049 0 112400 -507.98051 -507.98051 -4.253856 -7.2743909 -4.1275079 -1.3596691 -507.98051 0 112500 -507.98052 -507.98052 -4.9609911 -3.1425032 -5.8233254 -5.9171447 -507.98052 0 112600 -507.98052 -507.98052 0.15019172 -0.028323839 0.3195368 0.15936221 -507.98052 0 112700 -507.98052 -507.98052 0.15989054 0.16229532 0.17365843 0.14371787 -507.98052 0 112800 -507.98052 -507.98052 0.11139789 0.20606103 0.1101262 0.01800645 -507.98052 0 112900 -507.98052 -507.98052 0.00036889606 -0.0016074582 0.0026036878 0.0001104586 -507.98052 0 113000 -507.98052 -507.98052 -4.2233116e-08 -8.90352e-08 2.3976176e-08 -6.1640323e-08 -507.98052 0 113100 -507.98052 -507.98052 5.1275651e-09 2.5355104e-08 2.7817129e-09 -1.2754122e-08 -507.98052 0 113200 -507.98052 -507.98052 8.9887998e-09 1.5007159e-08 1.688232e-08 -4.9230796e-09 -507.98052 0 113288 -507.98052 -507.98052 -1.8152105e-09 -1.1891624e-09 -1.8557773e-09 -2.4006917e-09 -507.98052 0 Loop time of 2.52906 on 1 procs for 1180 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.974663623 -507.980517012 -507.980517012 Force two-norm initial, final = 1.08917 3.26167e-12 Force max component initial, final = 1.01623 1.8954e-12 Final line search alpha, max atom move = 1 1.8954e-12 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1472 | 2.1472 | 2.1472 | 0.0 | 84.90 Neigh | 0.17767 | 0.17767 | 0.17767 | 0.0 | 7.03 Comm | 0.057216 | 0.057216 | 0.057216 | 0.0 | 2.26 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 0.05 Other | | 0.1453 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 Neighbor list builds = 232 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 : 113288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113288 -508.13103 -508.13103 -266.76546 127.7506 179.78796 -1107.8349 -508.13103 0 113300 -508.1339 -508.1339 58.833211 100.72017 119.00752 -43.228061 -508.1339 0 113400 -508.13474 -508.13474 2.6328058 -16.487971 35.04202 -10.655632 -508.13474 0 113500 -508.13474 -508.13474 -2.3655894 1.6194318 -3.0120674 -5.7041326 -508.13474 0 113600 -508.13474 -508.13474 -3.5635138 -2.0954236 -3.5511843 -5.0439336 -508.13474 0 113700 -508.13474 -508.13474 -0.36473889 0.095411629 -0.61565073 -0.57397757 -508.13474 0 113800 -508.13474 -508.13474 -0.0027329174 -0.0020936721 0.00081860265 -0.0069236828 -508.13474 0 113900 -508.13474 -508.13474 -8.3572306e-05 4.0788028e-05 -0.00012028419 -0.00017122075 -508.13474 0 114000 -508.13474 -508.13474 8.2535187e-08 3.3609393e-07 -9.6153481e-08 7.6651175e-09 -508.13474 0 114100 -508.13474 -508.13474 1.3432562e-07 1.4475401e-07 3.8855039e-08 2.1936781e-07 -508.13474 0 114200 -508.13474 -508.13474 -7.0998618e-09 -4.9840574e-09 -1.4354098e-08 -1.9614303e-09 -508.13474 0 114210 -508.13474 -508.13474 4.2445801e-10 -1.6905097e-09 2.2959452e-09 6.6793851e-10 -508.13474 0 Loop time of 1.93846 on 1 procs for 922 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.131025292 -508.134744775 -508.134744775 Force two-norm initial, final = 0.931041 4.10394e-12 Force max component initial, final = 0.874277 1.81141e-12 Final line search alpha, max atom move = 1 1.81141e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6937 | 1.6937 | 1.6937 | 0.0 | 87.37 Neigh | 0.086966 | 0.086966 | 0.086966 | 0.0 | 4.49 Comm | 0.042023 | 0.042023 | 0.042023 | 0.0 | 2.17 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.05 Other | | 0.1145 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37282 ave 37282 max 37282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37282 Ave neighs/atom = 321.397 Neighbor list builds = 108 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 : 114210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114210 -508.26784 -508.26784 -255.10568 -90.774883 279.13033 -953.6725 -508.26784 0 114300 -508.27018 -508.27018 8.152729 18.878444 -7.4258553 13.005598 -508.27018 0 114400 -508.27022 -508.27022 0.84977805 2.7630404 2.1567579 -2.3704642 -508.27022 0 114500 -508.27022 -508.27022 0.76541898 0.41504675 -0.13146386 2.0126741 -508.27022 0 114600 -508.27022 -508.27022 0.0083008733 -0.054360032 0.039810654 0.039451997 -508.27022 0 114700 -508.27022 -508.27022 0.00011758834 -0.00045985324 6.7715342e-05 0.00074490291 -508.27022 0 114800 -508.27022 -508.27022 0.00017673905 0.00015181782 0.00016187468 0.00021652463 -508.27022 0 114900 -508.27022 -508.27022 1.1137022e-06 -1.0339605e-05 -6.8181603e-06 2.0498872e-05 -508.27022 0 115000 -508.27022 -508.27022 3.9222106e-08 4.8454729e-08 3.3469136e-08 3.5742453e-08 -508.27022 0 115033 -508.27022 -508.27022 1.3706712e-09 -4.0057859e-10 3.7685305e-09 7.4406165e-10 -508.27022 0 Loop time of 1.6416 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.267838273 -508.270216904 -508.270216904 Force two-norm initial, final = 0.815269 4.94335e-12 Force max component initial, final = 0.752475 2.97255e-12 Final line search alpha, max atom move = 1 2.97255e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4608 | 1.4608 | 1.4608 | 0.0 | 88.99 Neigh | 0.048404 | 0.048404 | 0.048404 | 0.0 | 2.95 Comm | 0.034294 | 0.034294 | 0.034294 | 0.0 | 2.09 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.05 Other | | 0.09705 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37266 ave 37266 max 37266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37266 Ave neighs/atom = 321.259 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115033 -508.37852 -508.37852 -289.70902 -370.56198 343.57052 -842.13559 -508.37852 0 115100 -508.38025 -508.38025 -1.8093012 30.679117 -14.773447 -21.333574 -508.38025 0 115200 -508.38027 -508.38027 0.93263218 3.1184365 -2.1657725 1.8452325 -508.38027 0 115300 -508.38027 -508.38027 -1.6836582 0.8129882 -3.0777066 -2.7862561 -508.38027 0 115400 -508.38027 -508.38027 0.0063759609 -0.145745 0.68050517 -0.51563228 -508.38027 0 115500 -508.38027 -508.38027 -0.013008949 -0.024160407 -0.10452243 0.089655985 -508.38027 0 115600 -508.38027 -508.38027 -0.0042319013 -0.01129822 -0.0023845897 0.00098710608 -508.38027 0 115700 -508.38027 -508.38027 -0.0002931702 -0.00035983907 -0.001103979 0.00058430748 -508.38027 0 115800 -508.38027 -508.38027 -2.4788569e-06 1.2875287e-05 1.5052038e-05 -3.5363895e-05 -508.38027 0 115900 -508.38027 -508.38027 -3.4684277e-09 -1.4279204e-09 -5.95995e-09 -3.0174127e-09 -508.38027 0 115961 -508.38027 -508.38027 -9.8592003e-10 4.1806535e-10 1.4719476e-10 -3.5230202e-09 -508.38027 0 Loop time of 1.8896 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.378520156 -508.380271501 -508.380271501 Force two-norm initial, final = 0.793911 3.08478e-12 Force max component initial, final = 0.664368 2.7796e-12 Final line search alpha, max atom move = 1 2.7796e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6875 | 1.6875 | 1.6875 | 0.0 | 89.30 Neigh | 0.047418 | 0.047418 | 0.047418 | 0.0 | 2.51 Comm | 0.039117 | 0.039117 | 0.039117 | 0.0 | 2.07 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.05 Other | | 0.1143 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 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 : 115961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115961 -508.45975 -508.45975 -281.60545 -566.77374 390.04709 -668.08969 -508.45975 0 116000 -508.46084 -508.46084 3.5934943 -5.8311318 28.60533 -11.993715 -508.46084 0 116100 -508.46091 -508.46091 -1.7326447 -4.293633 1.9014092 -2.8057103 -508.46091 0 116200 -508.46091 -508.46091 -3.0026307 -2.5896093 -3.5563943 -2.8618885 -508.46091 0 116300 -508.46091 -508.46091 -1.9087903 -2.063561 -1.8748371 -1.7879727 -508.46091 0 116400 -508.46091 -508.46091 -0.010946954 0.027438503 -0.01918115 -0.041098214 -508.46091 0 116500 -508.46091 -508.46091 -0.0077462936 -0.010412697 -0.016219754 0.0033935708 -508.46091 0 116600 -508.46091 -508.46091 -0.00019515435 -0.0010355269 6.3276711e-05 0.00038678715 -508.46091 0 116700 -508.46091 -508.46091 -4.014443e-08 1.6165763e-06 -1.525135e-06 -2.1187454e-07 -508.46091 0 116800 -508.46091 -508.46091 -1.3222881e-08 9.8087614e-10 -6.7614485e-09 -3.388807e-08 -508.46091 0 116833 -508.46091 -508.46091 2.7971392e-09 4.8048227e-09 1.2486851e-09 2.3379098e-09 -508.46091 0 Loop time of 1.78795 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.459752283 -508.460906983 -508.460906983 Force two-norm initial, final = 0.767954 5.10679e-12 Force max component initial, final = 0.526975 3.79019e-12 Final line search alpha, max atom move = 1 3.79019e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5949 | 1.5949 | 1.5949 | 0.0 | 89.20 Neigh | 0.046027 | 0.046027 | 0.046027 | 0.0 | 2.57 Comm | 0.037334 | 0.037334 | 0.037334 | 0.0 | 2.09 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.05 Other | | 0.1084 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 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 : 116833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116833 -508.50848 -508.50848 -191.82364 -620.46409 439.03115 -394.03798 -508.50848 0 116900 -508.50897 -508.50897 2.4854304 1.5859814 3.884654 1.9856557 -508.50897 0 117000 -508.50897 -508.50897 1.8906584 1.1604075 3.8259344 0.68563327 -508.50897 0 117100 -508.50897 -508.50897 0.18122012 0.51936045 0.16538161 -0.14108169 -508.50897 0 117200 -508.50897 -508.50897 0.29850247 0.56749177 0.057512217 0.27050343 -508.50897 0 117300 -508.50897 -508.50897 0.017666844 0.12711998 0.045623209 -0.11974266 -508.50897 0 117400 -508.50897 -508.50897 0.010623943 -0.084393166 0.0053679923 0.110897 -508.50897 0 117500 -508.50897 -508.50897 0.0041267799 0.01242368 -0.040641365 0.040598025 -508.50897 0 117600 -508.50897 -508.50897 0.00067489029 0.001279856 0.00051467823 0.00023013667 -508.50897 0 117700 -508.50897 -508.50897 3.6654314e-08 1.9149134e-07 5.8627083e-08 -1.4015549e-07 -508.50897 0 117800 -508.50897 -508.50897 1.5106922e-08 1.0424103e-08 1.4217368e-08 2.0679295e-08 -508.50897 0 117900 -508.50897 -508.50897 7.051852e-10 5.4990399e-09 4.5010894e-09 -7.8845737e-09 -508.50897 0 118000 -508.50897 -508.50897 -9.7569754e-10 -5.4917209e-10 -1.2492504e-09 -1.1286701e-09 -508.50897 0 118022 -508.50897 -508.50897 -7.3644094e-10 -2.6484623e-09 -1.1250268e-09 1.5641663e-09 -508.50897 0 Loop time of 2.37065 on 1 procs for 1189 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.508475652 -508.508974736 -508.508974736 Force two-norm initial, final = 0.679619 2.93729e-12 Force max component initial, final = 0.489332 2.08905e-12 Final line search alpha, max atom move = 1 2.08905e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.155 | 2.155 | 2.155 | 0.0 | 90.90 Neigh | 0.021955 | 0.021955 | 0.021955 | 0.0 | 0.93 Comm | 0.047816 | 0.047816 | 0.047816 | 0.0 | 2.02 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.001308 | 0.001308 | 0.001308 | 0.0 | 0.06 Other | | 0.1443 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37010 ave 37010 max 37010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37010 Ave neighs/atom = 319.052 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 : 118022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118022 -508.523 -508.523 -44.512555 -554.04482 494.6397 -74.132538 -508.523 0 118100 -508.52315 -508.52315 -1.3867353 -1.3311843 -4.7695832 1.9405617 -508.52315 0 118200 -508.52315 -508.52315 -0.085606375 -0.43294457 -0.55378708 0.72991252 -508.52315 0 118300 -508.52315 -508.52315 -0.10459847 0.17645987 0.31525665 -0.80551192 -508.52315 0 118400 -508.52315 -508.52315 0.13759253 0.081835191 0.34636691 -0.015424509 -508.52315 0 118500 -508.52315 -508.52315 0.10656042 0.47654702 -0.10188284 -0.054982941 -508.52315 0 118600 -508.52315 -508.52315 0.099098583 0.091818162 0.065732745 0.13974484 -508.52315 0 118700 -508.52315 -508.52315 0.032389806 0.13307823 0.036950382 -0.07285919 -508.52315 0 118800 -508.52315 -508.52315 -0.0014321692 -0.0015511589 -0.0015799401 -0.0011654086 -508.52315 0 118900 -508.52315 -508.52315 -1.2465348e-05 -2.8485364e-05 0.00010629501 -0.00011520569 -508.52315 0 119000 -508.52315 -508.52315 8.4422332e-09 1.0750665e-08 2.1577475e-07 -2.0119872e-07 -508.52315 0 119047 -508.52315 -508.52315 1.6715699e-08 1.1864317e-08 1.8922108e-08 1.9360671e-08 -508.52315 0 Loop time of 2.04425 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.523002601 -508.523150501 -508.523150501 Force two-norm initial, final = 0.58901 3.11615e-11 Force max component initial, final = 0.436903 1.52672e-11 Final line search alpha, max atom move = 1 1.52672e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8607 | 1.8607 | 1.8607 | 0.0 | 91.02 Neigh | 0.017019 | 0.017019 | 0.017019 | 0.0 | 0.83 Comm | 0.040686 | 0.040686 | 0.040686 | 0.0 | 1.99 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.06 Other | | 0.1244 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119047 -508.49555 -508.49555 111.69337 47.848355 64.990359 222.2414 -508.49555 0 119100 -508.49566 -508.49566 -13.174274 -10.165901 -15.364187 -13.992734 -508.49566 0 119200 -508.49566 -508.49566 -0.25745775 -0.4180217 -0.70196927 0.34761771 -508.49566 0 119300 -508.49566 -508.49566 0.056738189 -0.37685407 0.080377689 0.46669095 -508.49566 0 119400 -508.49566 -508.49566 -0.018734743 0.28875489 -0.68830611 0.34334699 -508.49566 0 119500 -508.49566 -508.49566 0.00028401761 0.00041381421 0.00011135165 0.00032688697 -508.49566 0 119600 -508.49566 -508.49566 1.7626902e-07 1.3803007e-07 6.0430132e-07 -2.1352433e-07 -508.49566 0 119700 -508.49566 -508.49566 3.5830151e-09 1.5453688e-09 9.6050379e-09 -4.0136138e-10 -508.49566 0 119760 -508.49566 -508.49566 -5.1992953e-09 -9.476749e-09 -3.2634448e-09 -2.8576922e-09 -508.49566 0 Loop time of 1.40463 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.495545772 -508.495658553 -508.495658553 Force two-norm initial, final = 0.191161 8.36638e-12 Force max component initial, final = 0.175248 7.47339e-12 Final line search alpha, max atom move = 1 7.47339e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2759 | 1.2759 | 1.2759 | 0.0 | 90.84 Neigh | 0.014798 | 0.014798 | 0.014798 | 0.0 | 1.05 Comm | 0.028086 | 0.028086 | 0.028086 | 0.0 | 2.00 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.06 Other | | 0.08482 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119760 -508.47567 -508.47567 105.68131 -470.02422 542.10907 244.95907 -508.47567 0 119800 -508.47593 -508.47593 1.0532977 -3.8955386 7.1246562 -0.06922451 -508.47593 0 119900 -508.47594 -508.47594 -0.61395748 -2.1848094 -0.87298208 1.2159191 -508.47594 0 120000 -508.47594 -508.47594 -0.59970969 -1.9953858 0.53597439 -0.33971769 -508.47594 0 120100 -508.47594 -508.47594 0.0015088745 0.026945121 0.11929665 -0.14171515 -508.47594 0 120200 -508.47594 -508.47594 0.027803908 0.051535043 -0.011721131 0.043597814 -508.47594 0 120240 -508.47594 -508.47594 0.021545142 0.022072178 0.034680364 0.0078828846 -508.47594 0 Loop time of 0.989815 on 1 procs for 480 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.475667957 -508.475936056 -508.475936056 Force two-norm initial, final = 0.600335 3.31714e-05 Force max component initial, final = 0.427506 2.73436e-05 Final line search alpha, max atom move = 1 2.73436e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89811 | 0.89811 | 0.89811 | 0.0 | 90.74 Neigh | 0.011043 | 0.011043 | 0.011043 | 0.0 | 1.12 Comm | 0.019785 | 0.019785 | 0.019785 | 0.0 | 2.00 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.05 Other | | 0.06021 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37470 ave 37470 max 37470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37470 Ave neighs/atom = 323.017 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120240 -508.42663 -508.42663 159.10941 -434.85623 562.76786 349.41661 -508.42663 0 120300 -508.42699 -508.42699 -9.8071984 -8.9152057 -15.540133 -4.9662565 -508.42699 0 120400 -508.42699 -508.42699 0.19344656 0.1657455 0.30335583 0.11123835 -508.42699 0 120500 -508.42699 -508.42699 -0.011461378 -0.025062169 -0.030699298 0.021377334 -508.42699 0 120600 -508.42699 -508.42699 0.010995552 0.010535312 0.011467485 0.010983859 -508.42699 0 120700 -508.42699 -508.42699 1.4765236e-06 2.0937403e-05 -4.0577418e-06 -1.2450091e-05 -508.42699 0 120800 -508.42699 -508.42699 4.1084477e-09 7.1178656e-09 4.4364186e-10 4.7638356e-09 -508.42699 0 120845 -508.42699 -508.42699 1.552089e-09 1.9370745e-09 2.1969155e-09 5.2227704e-10 -508.42699 0 Loop time of 1.25628 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.426631669 -508.426991606 -508.426991606 Force two-norm initial, final = 0.628309 3.38889e-12 Force max component initial, final = 0.443824 1.73231e-12 Final line search alpha, max atom move = 1 1.73231e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1286 | 1.1286 | 1.1286 | 0.0 | 89.83 Neigh | 0.024456 | 0.024456 | 0.024456 | 0.0 | 1.95 Comm | 0.02576 | 0.02576 | 0.02576 | 0.0 | 2.05 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.05 Other | | 0.0767 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120845 -508.35277 -508.35277 180.16373 -409.49319 560.13828 389.84612 -508.35277 0 120900 -508.35315 -508.35315 6.266903 4.6639865 7.1088864 7.0278361 -508.35315 0 121000 -508.35316 -508.35316 0.12271927 0.14642019 0.16949264 0.052244997 -508.35316 0 121078 -508.35316 -508.35316 0.00048179248 0.0022064898 0.00013286514 -0.00089397749 -508.35316 0 Loop time of 0.492772 on 1 procs for 233 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.352771558 -508.353162354 -508.353162354 Force two-norm initial, final = 0.631292 7.73456e-06 Force max component initial, final = 0.441789 1.7409e-06 Final line search alpha, max atom move = 1 1.7409e-06 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44065 | 0.44065 | 0.44065 | 0.0 | 89.42 Neigh | 0.012057 | 0.012057 | 0.012057 | 0.0 | 2.45 Comm | 0.010068 | 0.010068 | 0.010068 | 0.0 | 2.04 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.01 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.05 Other | | 0.02968 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121078 -508.26275 -508.26275 244.59543 -290.91399 527.88952 496.81077 -508.26275 0 121100 -508.26332 -508.26332 8.5763794 11.475744 14.053143 0.200252 -508.26332 0 121200 -508.2634 -508.2634 1.6692853 1.2136119 -3.4917696 7.2860135 -508.2634 0 121300 -508.2634 -508.2634 -1.1527616 2.4763325 -3.1911738 -2.7434433 -508.2634 0 121400 -508.2634 -508.2634 0.1683369 0.6418024 0.021352509 -0.1581442 -508.2634 0 121500 -508.2634 -508.2634 0.047774646 0.038260276 0.058121676 0.046941987 -508.2634 0 121600 -508.2634 -508.2634 8.1347127e-05 -0.0001857503 0.00036873924 6.1052446e-05 -508.2634 0 121700 -508.2634 -508.2634 1.8446501e-05 1.8058434e-05 9.5928418e-06 2.7688228e-05 -508.2634 0 121800 -508.2634 -508.2634 2.2629439e-08 1.9503958e-07 -6.3526652e-09 -1.207986e-07 -508.2634 0 121900 -508.2634 -508.2634 9.7698118e-09 1.4756214e-08 7.8791634e-09 6.6740583e-09 -508.2634 0 121933 -508.2634 -508.2634 -1.6567776e-09 5.6095616e-09 6.3049192e-09 -1.6884813e-08 -508.2634 0 Loop time of 1.73663 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.262745015 -508.263395789 -508.263395789 Force two-norm initial, final = 0.623574 1.50527e-11 Force max component initial, final = 0.416397 1.33188e-11 Final line search alpha, max atom move = 1 1.33188e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5654 | 1.5654 | 1.5654 | 0.0 | 90.14 Neigh | 0.030914 | 0.030914 | 0.030914 | 0.0 | 1.78 Comm | 0.035052 | 0.035052 | 0.035052 | 0.0 | 2.02 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.06 Other | | 0.1041 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 121933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121933 -508.17248 -508.17248 371.02253 -34.080227 461.08807 686.05975 -508.17248 0 122000 -508.17391 -508.17391 -51.93284 -118.55763 -21.246041 -15.994846 -508.17391 0 122100 -508.17395 -508.17395 -1.2468211 -2.2849813 -0.25661402 -1.1988679 -508.17395 0 122200 -508.17396 -508.17396 1.0434821 2.0707248 -0.77148411 1.8312055 -508.17396 0 122300 -508.17396 -508.17396 0.29507875 0.20000271 0.33146094 0.35377261 -508.17396 0 122400 -508.17396 -508.17396 -0.047857475 0.0089494132 -0.035448047 -0.11707379 -508.17396 0 122500 -508.17396 -508.17396 -4.4924823e-05 5.1708419e-05 -2.3683817e-05 -0.00016279907 -508.17396 0 122600 -508.17396 -508.17396 -1.3083897e-05 2.3018097e-05 7.7615894e-05 -0.00013988568 -508.17396 0 122700 -508.17396 -508.17396 -3.0178465e-08 -3.6312328e-07 1.1428824e-07 1.5829965e-07 -508.17396 0 122800 -508.17396 -508.17396 1.2959194e-08 2.2353653e-08 6.4091897e-09 1.0114738e-08 -508.17396 0 122900 -508.17396 -508.17396 7.8073701e-09 7.316669e-09 9.204926e-09 6.9005153e-09 -508.17396 0 122905 -508.17396 -508.17396 5.0427129e-10 1.0874576e-09 1.0601313e-09 -6.3477504e-10 -508.17396 0 Loop time of 1.96731 on 1 procs for 972 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.172477663 -508.173955516 -508.173955516 Force two-norm initial, final = 0.670409 1.73695e-12 Force max component initial, final = 0.541245 8.58186e-13 Final line search alpha, max atom move = 1 8.58186e-13 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7676 | 1.7676 | 1.7676 | 0.0 | 89.85 Neigh | 0.041455 | 0.041455 | 0.041455 | 0.0 | 2.11 Comm | 0.040026 | 0.040026 | 0.040026 | 0.0 | 2.03 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.05 Other | | 0.1169 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 122905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122905 -508.09893 -508.09893 362.89025 76.853252 359.41946 652.39803 -508.09893 0 123000 -508.10041 -508.10041 -7.4720049 -4.7188081 -9.1396804 -8.5575261 -508.10041 0 123100 -508.10041 -508.10041 0.02737889 1.0130631 -0.69908168 -0.23184472 -508.10041 0 123200 -508.10041 -508.10041 0.12198681 0.21525292 0.037986955 0.11272054 -508.10041 0 123300 -508.10041 -508.10041 -0.00048759012 -0.001517024 -0.001128923 0.0011831767 -508.10041 0 123400 -508.10041 -508.10041 -4.039757e-05 -4.3130349e-05 -4.2748016e-05 -3.5314345e-05 -508.10041 0 123500 -508.10041 -508.10041 -4.3833797e-08 1.0942213e-07 -1.9904111e-07 -4.1882413e-08 -508.10041 0 123600 -508.10041 -508.10041 -2.5186164e-08 -3.1425996e-08 -3.4981233e-08 -9.1512625e-09 -508.10041 0 123632 -508.10041 -508.10041 -7.009174e-10 9.1309421e-09 4.1537768e-09 -1.5387471e-08 -508.10041 0 Loop time of 1.53939 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.098929996 -508.100413506 -508.100413506 Force two-norm initial, final = 0.610474 1.93787e-11 Force max component initial, final = 0.514825 1.21435e-11 Final line search alpha, max atom move = 1 1.21435e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3846 | 1.3846 | 1.3846 | 0.0 | 89.94 Neigh | 0.027946 | 0.027946 | 0.027946 | 0.0 | 1.82 Comm | 0.031574 | 0.031574 | 0.031574 | 0.0 | 2.05 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.05 Other | | 0.09431 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 123632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123632 -508.04613 -508.04613 204.51789 -32.480017 234.20568 411.828 -508.04613 0 123700 -508.04675 -508.04675 -6.6142531 -12.436509 -1.7901382 -5.6161117 -508.04675 0 123800 -508.04676 -508.04676 0.18182647 0.16178817 0.14975775 0.2339335 -508.04676 0 123900 -508.04676 -508.04676 -0.0049606285 0.085850279 -0.085461204 -0.01527096 -508.04676 0 124000 -508.04676 -508.04676 -8.9368044e-06 9.8143791e-07 -1.8862162e-06 -2.5905635e-05 -508.04676 0 124100 -508.04676 -508.04676 7.0528119e-08 5.8467182e-08 6.0426996e-08 9.2690181e-08 -508.04676 0 124134 -508.04676 -508.04676 3.13137e-08 5.2724818e-08 -8.5121013e-09 4.9728382e-08 -508.04676 0 Loop time of 1.01147 on 1 procs for 502 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.04612553 -508.046759526 -508.046759526 Force two-norm initial, final = 0.387502 5.80563e-11 Force max component initial, final = 0.325074 4.16259e-11 Final line search alpha, max atom move = 1 4.16259e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90487 | 0.90487 | 0.90487 | 0.0 | 89.46 Neigh | 0.026051 | 0.026051 | 0.026051 | 0.0 | 2.58 Comm | 0.020664 | 0.020664 | 0.020664 | 0.0 | 2.04 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.05 Other | | 0.05924 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6083 ave 6083 max 6083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 34 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 : 124134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124134 -508.01216 -508.01216 54.778156 -107.60904 106.07691 165.86659 -508.01216 0 124200 -508.01228 -508.01228 -2.6136228 -5.2712649 1.1930198 -3.7626235 -508.01228 0 124300 -508.01228 -508.01228 -0.51077291 0.96929694 2.0531554 -4.5547711 -508.01228 0 124400 -508.01228 -508.01228 0.13974072 -1.2321044 1.1698743 0.48145222 -508.01228 0 124500 -508.01228 -508.01228 0.040816605 -0.13097233 0.16945793 0.083964219 -508.01228 0 124600 -508.01228 -508.01228 -0.0032399908 -0.010633205 0.052143517 -0.051230285 -508.01228 0 124700 -508.01228 -508.01228 -1.3608361e-05 -5.4194616e-06 7.4939362e-06 -4.2899558e-05 -508.01228 0 124800 -508.01228 -508.01228 -1.3487826e-05 -7.0609728e-06 -1.3615147e-05 -1.9787358e-05 -508.01228 0 124900 -508.01228 -508.01228 -9.38304e-11 -4.6590494e-09 4.7170103e-09 -3.394521e-10 -508.01228 0 124991 -508.01228 -508.01228 1.2445224e-09 1.3504697e-09 1.2646423e-09 1.1184551e-09 -508.01228 0 Loop time of 1.75607 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 = -508.012164786 -508.012280328 -508.012280328 Force two-norm initial, final = 0.181569 2.02152e-12 Force max component initial, final = 0.130948 1.06627e-12 Final line search alpha, max atom move = 1 1.06627e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6031 | 1.6031 | 1.6031 | 0.0 | 91.29 Neigh | 0.010309 | 0.010309 | 0.010309 | 0.0 | 0.59 Comm | 0.034481 | 0.034481 | 0.034481 | 0.0 | 1.96 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.06 Other | | 0.107 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124991 -507.99683 -507.99683 -41.97688 -70.927623 -15.008277 -39.99474 -507.99683 0 125000 -507.99686 -507.99686 -13.526519 -34.922253 1.5957864 -7.2530917 -507.99686 0 125100 -507.99686 -507.99686 0.72355991 6.0647355 -0.12709202 -3.7669638 -507.99686 0 125200 -507.99686 -507.99686 0.014188793 0.020018854 -0.34193014 0.36447767 -507.99686 0 125300 -507.99686 -507.99686 0.02675786 0.028893995 0.019778333 0.03160125 -507.99686 0 125352 -507.99686 -507.99686 -0.00070174201 -0.001897068 -0.0017483153 0.0015401572 -507.99686 0 Loop time of 0.704056 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.996833663 -507.996863733 -507.996863733 Force two-norm initial, final = 0.0692016 5.60794e-06 Force max component initial, final = 0.0559989 1.49777e-06 Final line search alpha, max atom move = 1 1.49777e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64709 | 0.64709 | 0.64709 | 0.0 | 91.91 Neigh | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.19 Comm | 0.013657 | 0.013657 | 0.013657 | 0.0 | 1.94 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.05 Other | | 0.04152 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125352 -508.00159 -508.00159 -140.89513 -64.71884 -135.9684 -221.99816 -508.00159 0 125400 -508.00191 -508.00191 -30.060782 -40.870735 -7.7301435 -41.581467 -508.00191 0 125500 -508.00192 -508.00192 0.17230709 -1.296586 0.41098416 1.4025231 -508.00192 0 125600 -508.00192 -508.00192 0.73381277 2.2486124 -1.0042503 0.95707622 -508.00192 0 125700 -508.00192 -508.00192 1.7749432 1.5185328 2.5065634 1.2997334 -508.00192 0 125800 -508.00192 -508.00192 -0.0064950326 0.01575203 0.0012100329 -0.036447161 -508.00192 0 125900 -508.00192 -508.00192 -6.6477293e-05 0.00028376375 -0.00015717334 -0.00032602229 -508.00192 0 126000 -508.00192 -508.00192 -0.00016998452 -1.1953429e-05 -0.00039025618 -0.00010774396 -508.00192 0 126100 -508.00192 -508.00192 -7.3228598e-08 2.5938724e-08 -4.0888533e-07 1.6326081e-07 -508.00192 0 126177 -508.00192 -508.00192 -3.1054793e-09 3.8126886e-09 7.2849932e-10 -1.3857626e-08 -508.00192 0 Loop time of 1.69506 on 1 procs for 825 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.001594466 -508.001920964 -508.001920964 Force two-norm initial, final = 0.224001 2.32119e-11 Force max component initial, final = 0.175266 1.094e-11 Final line search alpha, max atom move = 1 1.094e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5423 | 1.5423 | 1.5423 | 0.0 | 90.99 Neigh | 0.016349 | 0.016349 | 0.016349 | 0.0 | 0.96 Comm | 0.033623 | 0.033623 | 0.033623 | 0.0 | 1.98 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.05 Other | | 0.1017 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 126177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126177 -508.02871 -508.02871 -245.41949 -106.89247 -255.76247 -373.60353 -508.02871 0 126200 -508.02954 -508.02954 -7.0781878 30.354983 -10.934218 -40.655327 -508.02954 0 126300 -508.02966 -508.02966 2.0664589 1.5927245 0.35211385 4.2545384 -508.02966 0 126400 -508.02966 -508.02966 -0.08707169 -0.081518682 -0.095828906 -0.08386748 -508.02966 0 126500 -508.02966 -508.02966 -0.0027160074 -0.0027553316 -0.009223327 0.0038306363 -508.02966 0 126557 -508.02966 -508.02966 -2.6865867e-05 -0.00087540792 0.00090398433 -0.00010917402 -508.02966 0 Loop time of 0.818046 on 1 procs for 380 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.028712321 -508.029658893 -508.029658893 Force two-norm initial, final = 0.387532 1.00214e-06 Force max component initial, final = 0.294917 7.13439e-07 Final line search alpha, max atom move = 1 7.13439e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71583 | 0.71583 | 0.71583 | 0.0 | 87.51 Neigh | 0.037465 | 0.037465 | 0.037465 | 0.0 | 4.58 Comm | 0.017252 | 0.017252 | 0.017252 | 0.0 | 2.11 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.05 Other | | 0.04699 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126557 -508.07795 -508.07795 -256.75983 -10.946414 -361.19683 -398.13624 -508.07795 0 126600 -508.07908 -508.07908 15.886386 -12.36362 25.964289 34.058489 -508.07908 0 126700 -508.07913 -508.07913 1.607375 4.3740674 0.35688698 0.091170594 -508.07913 0 126800 -508.07914 -508.07914 0.31732421 3.8500178 -1.888974 -1.0090712 -508.07914 0 126900 -508.07914 -508.07914 0.29831696 0.65122259 0.35432317 -0.11059489 -508.07914 0 126977 -508.07914 -508.07914 0.029464991 -0.060030189 -0.13171838 0.28014354 -508.07914 0 Loop time of 0.911637 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.077953267 -508.079135815 -508.079135815 Force two-norm initial, final = 0.448434 0.000266654 Force max component initial, final = 0.314206 0.000221073 Final line search alpha, max atom move = 1 0.000221073 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79517 | 0.79517 | 0.79517 | 0.0 | 87.22 Neigh | 0.043977 | 0.043977 | 0.043977 | 0.0 | 4.82 Comm | 0.0193 | 0.0193 | 0.0193 | 0.0 | 2.12 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.05 Other | | 0.05259 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126977 -508.13834 -508.13834 -72.111569 344.68429 -442.70745 -118.31154 -508.13834 0 127000 -508.13871 -508.13871 -0.95623296 -11.680029 11.3764 -2.5650697 -508.13871 0 127100 -508.13873 -508.13873 0.62991076 0.87079996 0.99778091 0.021151428 -508.13873 0 127200 -508.13873 -508.13873 0.16534923 0.16751879 0.093961544 0.23456736 -508.13873 0 127300 -508.13873 -508.13873 0.06407186 0.063332903 0.029556897 0.099325781 -508.13873 0 127400 -508.13873 -508.13873 -0.00087869864 -0.00092321589 -0.00098002821 -0.0007328518 -508.13873 0 127500 -508.13873 -508.13873 1.263499e-07 1.3525728e-07 1.1350937e-07 1.3028304e-07 -508.13873 0 127597 -508.13873 -508.13873 -1.2704925e-08 -7.6143929e-09 -1.7938713e-08 -1.2561669e-08 -508.13873 0 Loop time of 1.30842 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.138344174 -508.138733934 -508.138733934 Force two-norm initial, final = 0.461053 1.94906e-11 Force max component initial, final = 0.349297 1.41555e-11 Final line search alpha, max atom move = 1 1.41555e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1844 | 1.1844 | 1.1844 | 0.0 | 90.52 Neigh | 0.018993 | 0.018993 | 0.018993 | 0.0 | 1.45 Comm | 0.026098 | 0.026098 | 0.026098 | 0.0 | 1.99 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.05 Other | | 0.0781 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127597 -508.19251 -508.19251 64.964348 587.62821 -498.74889 106.01372 -508.19251 0 127600 -508.19265 -508.19265 -41.794132 -231.81654 -7.7294111 114.16356 -508.19265 0 127700 -508.19268 -508.19268 1.8217942 -0.29372243 3.7798105 1.9792945 -508.19268 0 127800 -508.19269 -508.19269 1.1758219 1.8764914 -0.34886977 1.9998441 -508.19269 0 127900 -508.19269 -508.19269 0.36054608 0.021982324 0.7353603 0.3242956 -508.19269 0 128000 -508.19269 -508.19269 0.0057970022 -0.065025913 0.13134815 -0.048931227 -508.19269 0 128100 -508.19269 -508.19269 8.1285649e-05 0.00024175637 -0.00015320452 0.0001553051 -508.19269 0 128200 -508.19269 -508.19269 2.6499043e-05 2.4719971e-05 2.3566328e-05 3.121083e-05 -508.19269 0 128300 -508.19269 -508.19269 1.6478525e-07 -1.0414128e-06 9.7122678e-07 5.6454175e-07 -508.19269 0 128400 -508.19269 -508.19269 -2.5622779e-09 7.4184967e-09 6.1417268e-11 -1.5166748e-08 -508.19269 0 128409 -508.19269 -508.19269 3.5981985e-09 3.8000995e-09 1.5344483e-08 -8.3499874e-09 -508.19269 0 Loop time of 1.70388 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.192505501 -508.192685419 -508.192685419 Force two-norm initial, final = 0.615096 1.56486e-11 Force max component initial, final = 0.463607 1.21098e-11 Final line search alpha, max atom move = 1 1.21098e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5582 | 1.5582 | 1.5582 | 0.0 | 91.45 Neigh | 0.0093715 | 0.0093715 | 0.0093715 | 0.0 | 0.55 Comm | 0.033007 | 0.033007 | 0.033007 | 0.0 | 1.94 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.05 Other | | 0.1022 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37278 ave 37278 max 37278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37278 Ave neighs/atom = 321.362 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128409 -508.23142 -508.23142 71.941034 637.03158 -533.72974 112.52126 -508.23142 0 128500 -508.23161 -508.23161 -0.86332494 -1.1981706 -0.80954999 -0.58225423 -508.23161 0 128600 -508.23161 -508.23161 -0.40490728 -0.38653094 0.31111178 -1.1393027 -508.23161 0 128700 -508.23161 -508.23161 -0.0070811868 -0.027436349 -0.031384712 0.0375775 -508.23161 0 128800 -508.23161 -508.23161 0.00034042813 -0.0086818301 -0.0049822791 0.014685394 -508.23161 0 128900 -508.23161 -508.23161 -1.5759372e-05 -5.8755886e-05 -6.4460637e-05 7.5938408e-05 -508.23161 0 129000 -508.23161 -508.23161 6.2277277e-09 1.787688e-08 1.6361951e-08 -1.5555648e-08 -508.23161 0 129092 -508.23161 -508.23161 7.5667085e-09 2.1233751e-09 1.0541503e-08 1.0035248e-08 -508.23161 0 Loop time of 1.38337 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 = -508.231422213 -508.23160655 -508.23160655 Force two-norm initial, final = 0.662429 1.17495e-11 Force max component initial, final = 0.502604 8.31989e-12 Final line search alpha, max atom move = 1 8.31989e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2648 | 1.2648 | 1.2648 | 0.0 | 91.43 Neigh | 0.0088029 | 0.0088029 | 0.0088029 | 0.0 | 0.64 Comm | 0.026813 | 0.026813 | 0.026813 | 0.0 | 1.94 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.06 Other | | 0.08202 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37286 ave 37286 max 37286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37286 Ave neighs/atom = 321.431 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129092 -508.25098 -508.25098 11.251431 596.91101 -552.04577 -11.110954 -508.25098 0 129100 -508.25116 -508.25116 -2.1114882 -10.820652 5.2317127 -0.74552546 -508.25116 0 129200 -508.25117 -508.25117 -0.18884478 -6.0218841 5.6880765 -0.23272681 -508.25117 0 129300 -508.25117 -508.25117 -1.7653347 -4.0677587 -1.3981035 0.16985811 -508.25117 0 129400 -508.25117 -508.25117 -0.14948794 -0.54889384 0.47436739 -0.37393738 -508.25117 0 129500 -508.25117 -508.25117 0.40471192 0.54514478 0.29252071 0.37647025 -508.25117 0 129600 -508.25117 -508.25117 0.0041851586 0.0049560153 0.0016502178 0.0059492427 -508.25117 0 129700 -508.25117 -508.25117 0.00013332993 0.00030412968 0.00018171462 -8.5854507e-05 -508.25117 0 129800 -508.25117 -508.25117 9.5703664e-06 1.0856784e-05 1.1598326e-05 6.2559895e-06 -508.25117 0 129900 -508.25117 -508.25117 -4.1592426e-09 1.84812e-09 -4.5470495e-08 3.1144647e-08 -508.25117 0 130000 -508.25117 -508.25117 3.127338e-09 1.2957787e-08 -5.7813805e-10 -2.9976345e-09 -508.25117 0 130089 -508.25117 -508.25117 1.5738335e-09 1.5323762e-09 -4.1165553e-09 7.3056795e-09 -508.25117 0 Loop time of 2.03351 on 1 procs for 997 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.250981496 -508.251171853 -508.251171853 Force two-norm initial, final = 0.642506 6.77963e-12 Force max component initial, final = 0.470973 5.76437e-12 Final line search alpha, max atom move = 1 5.76437e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8617 | 1.8617 | 1.8617 | 0.0 | 91.55 Neigh | 0.010071 | 0.010071 | 0.010071 | 0.0 | 0.50 Comm | 0.039372 | 0.039372 | 0.039372 | 0.0 | 1.94 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.06 Other | | 0.121 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37242 ave 37242 max 37242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37242 Ave neighs/atom = 321.052 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130089 -508.24898 -508.24898 -46.044348 540.86656 -554.93455 -124.06505 -508.24898 0 130100 -508.24914 -508.24914 17.204001 37.594873 12.877735 1.1393948 -508.24914 0 130200 -508.24917 -508.24917 -1.0985207 -1.327465 -0.29156304 -1.6765341 -508.24917 0 130300 -508.24917 -508.24917 -2.5590354 -3.6429612 -3.9914583 -0.042686847 -508.24917 0 130400 -508.24917 -508.24917 0.5639957 0.35005152 0.95556188 0.3863737 -508.24917 0 130500 -508.24917 -508.24917 -0.58829096 -0.67302141 -0.39149894 -0.70035252 -508.24917 0 130600 -508.24917 -508.24917 -0.0029537941 -0.0058449843 -0.0040727248 0.0010563267 -508.24917 0 130700 -508.24917 -508.24917 9.7597179e-06 1.1214271e-06 4.1493115e-06 2.4008415e-05 -508.24917 0 130800 -508.24917 -508.24917 -5.0789684e-06 3.7797781e-06 -1.4510904e-05 -4.5057797e-06 -508.24917 0 130899 -508.24917 -508.24917 8.49869e-09 -3.0805976e-08 -4.1413305e-08 9.771535e-08 -508.24917 0 Loop time of 1.69732 on 1 procs for 810 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.248982879 -508.249170307 -508.249170307 Force two-norm initial, final = 0.619762 8.73612e-11 Force max component initial, final = 0.437851 7.70999e-11 Final line search alpha, max atom move = 1 7.70999e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5483 | 1.5483 | 1.5483 | 0.0 | 91.22 Neigh | 0.013438 | 0.013438 | 0.013438 | 0.0 | 0.79 Comm | 0.032994 | 0.032994 | 0.032994 | 0.0 | 1.94 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.05 Other | | 0.1015 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37230 ave 37230 max 37230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37230 Ave neighs/atom = 320.948 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130899 -508.22353 -508.22353 -54.438467 492.01686 -542.06717 -113.26509 -508.22353 0 130900 -508.22363 -508.22363 85.102416 113.53169 52.985863 88.78969 -508.22363 0 131000 -508.22366 -508.22366 -0.20809086 -1.6073448 -0.430043 1.4131152 -508.22366 0 131100 -508.22367 -508.22367 1.6455683 1.4917391 3.7430059 -0.29803997 -508.22367 0 131200 -508.22367 -508.22367 -1.2015276 -0.70567473 -1.2093728 -1.6895355 -508.22367 0 131300 -508.22367 -508.22367 0.062627188 0.061278383 0.060328021 0.066275158 -508.22367 0 131400 -508.22367 -508.22367 -0.0012489753 0.0016096938 0.0065050041 -0.011861624 -508.22367 0 131500 -508.22367 -508.22367 -0.00056550972 -0.00072240932 -7.2917101e-05 -0.00090120274 -508.22367 0 131600 -508.22367 -508.22367 -1.3665805e-05 -1.9421227e-05 -1.0550961e-05 -1.1025227e-05 -508.22367 0 131700 -508.22367 -508.22367 4.2347004e-08 7.8668362e-08 6.4039498e-08 -1.566685e-08 -508.22367 0 131800 -508.22367 -508.22367 1.2751381e-10 -1.8519422e-08 1.2525447e-08 6.3765165e-09 -508.22367 0 131900 -508.22367 -508.22367 7.8293012e-10 -1.7638757e-08 -7.7102085e-10 2.0758568e-08 -508.22367 0 132000 -508.22367 -508.22367 -7.3465477e-09 -1.6811994e-08 4.4053866e-09 -9.6330357e-09 -508.22367 0 132044 -508.22367 -508.22367 1.9627477e-09 -8.9285436e-10 2.7391645e-10 6.5071811e-09 -508.22367 0 Loop time of 2.33347 on 1 procs for 1145 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.223526044 -508.223665638 -508.223665638 Force two-norm initial, final = 0.58488 5.45998e-12 Force max component initial, final = 0.427677 5.13403e-12 Final line search alpha, max atom move = 1 5.13403e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1396 | 2.1396 | 2.1396 | 0.0 | 91.69 Neigh | 0.008713 | 0.008713 | 0.008713 | 0.0 | 0.37 Comm | 0.045099 | 0.045099 | 0.045099 | 0.0 | 1.93 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.05 Other | | 0.1385 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37078 ave 37078 max 37078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37078 Ave neighs/atom = 319.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132044 -508.17278 -508.17278 -27.154921 398.45249 -515.24079 35.32353 -508.17278 0 132100 -508.17306 -508.17306 -0.47615825 2.0507884 -5.1188667 1.6396035 -508.17306 0 132200 -508.17306 -508.17306 0.55984078 1.7621685 -0.44609731 0.36345112 -508.17306 0 132300 -508.17306 -508.17306 0.025955535 0.36924763 -0.013753858 -0.27762717 -508.17306 0 132400 -508.17306 -508.17306 0.36710423 1.9702624 2.952839 -3.8217887 -508.17306 0 132500 -508.17306 -508.17306 0.028827625 0.046424311 0.081905324 -0.041846759 -508.17306 0 132600 -508.17306 -508.17306 -1.8073269e-06 4.7268351e-06 8.5264533e-06 -1.8675269e-05 -508.17306 0 132673 -508.17306 -508.17306 -1.7680855e-06 3.9664484e-06 -1.925589e-05 9.9851851e-06 -508.17306 0 Loop time of 1.29431 on 1 procs for 629 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.172780082 -508.173058686 -508.173058686 Force two-norm initial, final = 0.520037 1.85679e-08 Force max component initial, final = 0.406495 1.51955e-08 Final line search alpha, max atom move = 1 1.51955e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1748 | 1.1748 | 1.1748 | 0.0 | 90.77 Neigh | 0.016934 | 0.016934 | 0.016934 | 0.0 | 1.31 Comm | 0.025368 | 0.025368 | 0.025368 | 0.0 | 1.96 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.05 Other | | 0.07633 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37086 ave 37086 max 37086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37086 Ave neighs/atom = 319.707 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132673 -508.09659 -508.09659 10.235584 232.11517 -468.81853 267.41012 -508.09659 0 132700 -508.09735 -508.09735 59.547119 101.14027 13.98053 63.520554 -508.09735 0 132800 -508.09738 -508.09738 -4.3318747 -20.869046 11.554829 -3.6814066 -508.09738 0 132900 -508.09738 -508.09738 3.5390796 2.4886826 2.5477547 5.5808015 -508.09738 0 133000 -508.09738 -508.09738 0.19412629 0.96203506 -1.3090279 0.92937168 -508.09738 0 133100 -508.09738 -508.09738 0.2133181 0.12744751 0.27641286 0.23609394 -508.09738 0 133200 -508.09738 -508.09738 -0.014795595 -0.012876543 -0.01569871 -0.015811532 -508.09738 0 133300 -508.09738 -508.09738 -0.0068539734 -0.005746021 -0.0076237079 -0.0071921913 -508.09738 0 133400 -508.09738 -508.09738 2.3114562e-05 4.4224628e-05 4.7585001e-05 -2.2465942e-05 -508.09738 0 133500 -508.09738 -508.09738 3.6149599e-07 4.6612666e-07 3.2619572e-07 2.9216558e-07 -508.09738 0 133516 -508.09738 -508.09738 -3.8749602e-08 -2.3630014e-08 -8.2148736e-08 -1.0470055e-08 -508.09738 0 Loop time of 1.74059 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.096586705 -508.097383622 -508.097383622 Force two-norm initial, final = 0.482466 6.95473e-11 Force max component initial, final = 0.369871 6.48276e-11 Final line search alpha, max atom move = 1 6.48276e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5785 | 1.5785 | 1.5785 | 0.0 | 90.69 Neigh | 0.023696 | 0.023696 | 0.023696 | 0.0 | 1.36 Comm | 0.034176 | 0.034176 | 0.034176 | 0.0 | 1.96 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.05 Other | | 0.103 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37130 ave 37130 max 37130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37130 Ave neighs/atom = 320.086 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 : 133516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133516 -507.99724 -507.99724 55.167742 30.669424 -392.53257 527.36638 -507.99724 0 133600 -507.99896 -507.99896 -7.5976952 -14.139695 -1.3421509 -7.3112397 -507.99896 0 133700 -507.99896 -507.99896 -4.4371254 -3.0987713 -5.1232937 -5.0893112 -507.99896 0 133800 -507.99897 -507.99897 0.61396772 0.79706465 1.8303876 -0.78554905 -507.99897 0 133900 -507.99897 -507.99897 -0.0025606864 0.034897494 -0.05873663 0.016157076 -507.99897 0 134000 -507.99897 -507.99897 -8.1040928e-05 -0.00034446676 0.00023859393 -0.00013724996 -507.99897 0 134100 -507.99897 -507.99897 -3.0447973e-05 -3.4409223e-05 4.3287065e-06 -6.1263402e-05 -507.99897 0 134186 -507.99897 -507.99897 -2.4915995e-06 -1.8535129e-06 -2.9102612e-06 -2.7110244e-06 -507.99897 0 Loop time of 1.3828 on 1 procs for 670 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.997244885 -507.998968093 -507.998968093 Force two-norm initial, final = 0.552655 3.46986e-09 Force max component initial, final = 0.416085 2.29676e-09 Final line search alpha, max atom move = 1 2.29676e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2493 | 1.2493 | 1.2493 | 0.0 | 90.35 Neigh | 0.024356 | 0.024356 | 0.024356 | 0.0 | 1.76 Comm | 0.027175 | 0.027175 | 0.027175 | 0.0 | 1.97 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.06 Other | | 0.08107 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37150 ave 37150 max 37150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37150 Ave neighs/atom = 320.259 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134186 -507.88001 -507.88001 121.52596 -130.02339 -291.18715 785.78841 -507.88001 0 134200 -507.88261 -507.88261 -39.868501 241.64386 -264.741 -96.508365 -507.88261 0 134300 -507.88307 -507.88307 -6.6176754 -6.4562602 -12.233065 -1.1637013 -507.88307 0 134400 -507.88307 -507.88307 2.0965759 8.5935001 -1.87069 -0.43308221 -507.88307 0 134500 -507.88307 -507.88307 0.12751541 0.30474079 -0.14343997 0.2212454 -507.88307 0 134600 -507.88307 -507.88307 -0.045936629 -0.045363712 -0.037759859 -0.054686315 -507.88307 0 134700 -507.88307 -507.88307 -0.0029131242 -0.0042925378 -0.0015409743 -0.0029058604 -507.88307 0 134766 -507.88307 -507.88307 -5.2923052e-06 -1.4438501e-06 1.7078543e-05 -3.1511609e-05 -507.88307 0 Loop time of 1.25242 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 = -507.880006918 -507.883074455 -507.883074455 Force two-norm initial, final = 0.711549 3.41737e-08 Force max component initial, final = 0.620049 2.48614e-08 Final line search alpha, max atom move = 1 2.48614e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.107 | 1.107 | 1.107 | 0.0 | 88.39 Neigh | 0.045834 | 0.045834 | 0.045834 | 0.0 | 3.66 Comm | 0.025792 | 0.025792 | 0.025792 | 0.0 | 2.06 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.05 Other | | 0.07298 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37142 ave 37142 max 37142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37142 Ave neighs/atom = 320.19 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 : 134766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134766 -507.75253 -507.75253 159.13548 -252.77987 -223.70022 953.88654 -507.75253 0 134800 -507.75643 -507.75643 -232.92985 -140.05045 -275.63672 -283.10238 -507.75643 0 134900 -507.75675 -507.75675 3.376041 10.873294 -3.3368237 2.5916527 -507.75675 0 135000 -507.75675 -507.75675 0.069123302 3.2993959 -2.2382597 -0.85376629 -507.75675 0 135100 -507.75675 -507.75675 1.1874083 1.9320104 -0.47458168 2.1047963 -507.75675 0 135200 -507.75675 -507.75675 0.020397009 -0.048478617 0.011345644 0.098324001 -507.75675 0 135300 -507.75675 -507.75675 0.00034430497 0.00043102278 0.000293033 0.00030885914 -507.75675 0 135400 -507.75675 -507.75675 1.7502154e-06 1.422937e-05 5.1032436e-06 -1.4081967e-05 -507.75675 0 135500 -507.75675 -507.75675 5.4179351e-08 8.2663447e-08 3.2044087e-08 4.7830519e-08 -507.75675 0 135600 -507.75675 -507.75675 3.220502e-09 1.6011384e-10 4.5286083e-10 9.0485314e-09 -507.75675 0 135682 -507.75675 -507.75675 7.5188741e-09 1.0164122e-08 5.3764785e-09 7.0160221e-09 -507.75675 0 Loop time of 1.86844 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.752534334 -507.756754157 -507.756754157 Force two-norm initial, final = 0.845115 1.07718e-11 Force max component initial, final = 0.752844 8.02517e-12 Final line search alpha, max atom move = 1 8.02517e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6832 | 1.6832 | 1.6832 | 0.0 | 90.08 Neigh | 0.039334 | 0.039334 | 0.039334 | 0.0 | 2.11 Comm | 0.037292 | 0.037292 | 0.037292 | 0.0 | 2.00 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.05 Other | | 0.1075 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135682 -507.62256 -507.62256 204.42055 -328.01749 -159.94695 1101.2261 -507.62256 0 135700 -507.62768 -507.62768 135.2512 151.95523 121.79684 132.00154 -507.62768 0 135800 -507.62845 -507.62845 -2.1133204 -10.808252 -0.4864116 4.9547028 -507.62845 0 135900 -507.62845 -507.62845 3.0470877 1.7467442 4.6566714 2.7378476 -507.62845 0 136000 -507.62845 -507.62845 -1.153182 -4.2466647 1.9179876 -1.1308688 -507.62845 0 136100 -507.62845 -507.62845 0.085076749 0.17355443 0.16220406 -0.08052825 -507.62845 0 136200 -507.62845 -507.62845 1.535117e-05 2.4555342e-06 0.00013140289 -8.7804912e-05 -507.62845 0 136300 -507.62845 -507.62845 -6.9682936e-05 7.6767584e-05 -0.00010787534 -0.00017794106 -507.62845 0 136400 -507.62845 -507.62845 -3.434141e-06 1.9122087e-06 -1.0415423e-05 -1.7992085e-06 -507.62845 0 136454 -507.62845 -507.62845 5.790249e-08 4.2202677e-08 5.1405222e-08 8.009957e-08 -507.62845 0 Loop time of 1.63073 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 = -507.622560068 -507.628453759 -507.628453759 Force two-norm initial, final = 0.968822 8.57551e-11 Force max component initial, final = 0.869365 6.32284e-11 Final line search alpha, max atom move = 1 6.32284e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.443 | 1.443 | 1.443 | 0.0 | 88.49 Neigh | 0.059095 | 0.059095 | 0.059095 | 0.0 | 3.62 Comm | 0.033645 | 0.033645 | 0.033645 | 0.0 | 2.06 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.05 Other | | 0.09404 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 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 : 136454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136454 -507.50136 -507.50136 198.52914 -412.85266 -114.06049 1122.5006 -507.50136 0 136500 -507.50746 -507.50746 -3.5519343 -14.502559 37.363545 -33.516789 -507.50746 0 136600 -507.50781 -507.50781 5.3652054 8.7371853 16.067436 -8.7090048 -507.50781 0 136700 -507.50781 -507.50781 -0.62304747 -0.65135458 -5.4391596 4.2213717 -507.50781 0 136800 -507.50781 -507.50781 0.36106923 -0.13596552 1.5896286 -0.37045541 -507.50781 0 136900 -507.50781 -507.50781 -0.0057637184 -0.010150263 -0.0032254 -0.0039154918 -507.50781 0 137000 -507.50781 -507.50781 -1.5449922e-05 -1.5295148e-05 -2.0951166e-05 -1.0103451e-05 -507.50781 0 137100 -507.50781 -507.50781 -1.2164143e-08 -8.7001412e-07 4.4512161e-07 3.8840007e-07 -507.50781 0 137200 -507.50781 -507.50781 -2.0649698e-09 2.7218228e-11 -4.9329732e-09 -1.2891544e-09 -507.50781 0 137203 -507.50781 -507.50781 -2.7059373e-09 -2.770975e-09 1.3646738e-09 -6.7115109e-09 -507.50781 0 Loop time of 1.60419 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.50135891 -507.507810898 -507.507810898 Force two-norm initial, final = 1.0048 6.66975e-12 Force max component initial, final = 0.886498 5.30013e-12 Final line search alpha, max atom move = 1 5.30013e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4164 | 1.4164 | 1.4164 | 0.0 | 88.30 Neigh | 0.060567 | 0.060567 | 0.060567 | 0.0 | 3.78 Comm | 0.033195 | 0.033195 | 0.033195 | 0.0 | 2.07 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.05 Other | | 0.09294 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137203 -507.39236 -507.39236 82.609546 -556.02346 -118.80995 922.66205 -507.39236 0 137300 -507.39715 -507.39715 -3.8851937 -4.4899998 -3.7416879 -3.4238933 -507.39715 0 137400 -507.39717 -507.39717 0.52151989 -0.64500948 0.20333784 2.0062313 -507.39717 0 137500 -507.39717 -507.39717 -3.3001693 -1.7880587 -4.5009833 -3.6114659 -507.39717 0 137600 -507.39717 -507.39717 0.00055230199 -0.00056213789 -0.00079763727 0.0030166811 -507.39717 0 137625 -507.39717 -507.39717 -0.0013376446 -0.0028746543 -0.0020034175 0.00086513793 -507.39717 0 Loop time of 0.940104 on 1 procs for 422 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.392361547 -507.397167774 -507.397167774 Force two-norm initial, final = 0.904275 3.73449e-06 Force max component initial, final = 0.728985 2.27244e-06 Final line search alpha, max atom move = 1 2.27244e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81866 | 0.81866 | 0.81866 | 0.0 | 87.08 Neigh | 0.045833 | 0.045833 | 0.045833 | 0.0 | 4.88 Comm | 0.019912 | 0.019912 | 0.019912 | 0.0 | 2.12 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.05 Other | | 0.05513 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 137625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137625 -507.29366 -507.29366 -9.9959568 -631.52792 -119.82915 721.3692 -507.29366 0 137700 -507.29696 -507.29696 -6.6054784 -14.566695 -0.22785499 -5.0218853 -507.29696 0 137800 -507.29699 -507.29699 0.50751225 0.76737751 0.79048294 -0.035323686 -507.29699 0 137900 -507.29699 -507.29699 1.2263011 1.4333974 0.8065256 1.4389803 -507.29699 0 138000 -507.29699 -507.29699 0.11526362 0.34461631 -0.10986204 0.11103659 -507.29699 0 138100 -507.29699 -507.29699 0.00052607493 0.0063382124 -0.00062217191 -0.0041378157 -507.29699 0 138200 -507.29699 -507.29699 1.7997296e-05 -3.2204028e-05 -5.717094e-05 0.00014336686 -507.29699 0 138300 -507.29699 -507.29699 2.3771081e-07 1.1082808e-06 -3.0839552e-07 -8.6752895e-08 -507.29699 0 138358 -507.29699 -507.29699 -2.9534051e-07 -2.1750334e-07 -1.8442252e-07 -4.8409567e-07 -507.29699 0 Loop time of 1.55172 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 = -507.293662327 -507.296988582 -507.296988582 Force two-norm initial, final = 0.802415 4.83687e-10 Force max component initial, final = 0.570141 3.82584e-10 Final line search alpha, max atom move = 1 3.82584e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.386 | 1.386 | 1.386 | 0.0 | 89.32 Neigh | 0.04194 | 0.04194 | 0.04194 | 0.0 | 2.70 Comm | 0.031511 | 0.031511 | 0.031511 | 0.0 | 2.03 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.05 Other | | 0.0913 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 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 : 138358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138358 -507.20673 -507.20673 -72.313315 -637.03218 -127.127 547.21924 -507.20673 0 138400 -507.20882 -507.20882 -47.061227 -74.719976 -39.360219 -27.103487 -507.20882 0 138500 -507.20891 -507.20891 -1.6230165 0.29049372 -2.5456577 -2.6138854 -507.20891 0 138600 -507.20891 -507.20891 0.37860982 0.74286646 0.76226326 -0.36930025 -507.20891 0 138700 -507.20891 -507.20891 0.26721998 0.50646389 0.65779202 -0.36259598 -507.20891 0 138800 -507.20891 -507.20891 0.0286867 0.084730662 -0.051145881 0.05247532 -507.20891 0 138900 -507.20891 -507.20891 0.0022033496 0.0046097259 0.00077024525 0.0012300776 -507.20891 0 139000 -507.20891 -507.20891 0.00026617216 0.00030156122 0.00057112454 -7.416929e-05 -507.20891 0 139100 -507.20891 -507.20891 -6.8969948e-07 -1.6298819e-06 -2.5638242e-06 2.1246076e-06 -507.20891 0 139200 -507.20891 -507.20891 2.2714268e-09 -1.1491304e-08 -6.0599498e-09 2.4365534e-08 -507.20891 0 139300 -507.20891 -507.20891 2.6826105e-08 -2.6264149e-09 4.8067832e-08 3.5036899e-08 -507.20891 0 139395 -507.20891 -507.20891 -2.09194e-09 -2.9460308e-09 -1.919834e-10 -3.1378058e-09 -507.20891 0 Loop time of 2.15322 on 1 procs for 1037 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.206732053 -507.208909713 -507.208909713 Force two-norm initial, final = 0.701363 4.21212e-12 Force max component initial, final = 0.503617 2.48047e-12 Final line search alpha, max atom move = 1 2.48047e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9346 | 1.9346 | 1.9346 | 0.0 | 89.85 Neigh | 0.047967 | 0.047967 | 0.047967 | 0.0 | 2.23 Comm | 0.043261 | 0.043261 | 0.043261 | 0.0 | 2.01 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.05 Other | | 0.126 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 61 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139395 -507.13375 -507.13375 -95.03349 -559.94141 -134.66447 409.50541 -507.13375 0 139400 -507.1347 -507.1347 -58.381364 -385.70489 90.167323 120.39347 -507.1347 0 139500 -507.13509 -507.13509 -2.518503 4.2378697 -1.8926418 -9.9007367 -507.13509 0 139600 -507.1351 -507.1351 -1.8439766 -2.3886679 -1.2694305 -1.8738314 -507.1351 0 139700 -507.1351 -507.1351 -0.67880413 -0.57003494 -0.86810607 -0.59827139 -507.1351 0 139800 -507.1351 -507.1351 0.0068299217 0.023329397 0.013122174 -0.015961806 -507.1351 0 139900 -507.1351 -507.1351 0.00037289671 0.00023219916 0.00063344812 0.00025304286 -507.1351 0 140000 -507.1351 -507.1351 7.7824245e-05 9.1707996e-05 5.2849091e-05 8.8915649e-05 -507.1351 0 140095 -507.1351 -507.1351 1.6565326e-07 -1.0674471e-07 9.8377808e-07 -3.8007358e-07 -507.1351 0 Loop time of 1.48447 on 1 procs for 700 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.133747399 -507.135098903 -507.135098903 Force two-norm initial, final = 0.581588 9.84964e-10 Force max component initial, final = 0.442756 7.77934e-10 Final line search alpha, max atom move = 1 7.77934e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3212 | 1.3212 | 1.3212 | 0.0 | 89.00 Neigh | 0.044726 | 0.044726 | 0.044726 | 0.0 | 3.01 Comm | 0.030727 | 0.030727 | 0.030727 | 0.0 | 2.07 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.05 Other | | 0.08693 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6129 ave 6129 max 6129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140095 -507.07698 -507.07698 -73.137819 -403.81772 -124.44267 308.84694 -507.07698 0 140100 -507.07755 -507.07755 -50.225727 -251.78762 -5.5369568 106.64739 -507.07755 0 140200 -507.07778 -507.07778 12.13986 17.112733 12.691753 6.6150922 -507.07778 0 140300 -507.07778 -507.07778 0.2692171 0.06326396 1.1243336 -0.37994624 -507.07778 0 140400 -507.07778 -507.07778 0.1054016 0.0288328 0.35404245 -0.06667044 -507.07778 0 140500 -507.07778 -507.07778 -0.00107486 -0.0041098305 -0.0097520421 0.010637292 -507.07778 0 140600 -507.07778 -507.07778 -0.00055047204 -0.000592661 -4.0310592e-05 -0.0010184445 -507.07778 0 140700 -507.07778 -507.07778 -0.00021285819 -0.0002433071 -0.00023978606 -0.00015548143 -507.07778 0 140800 -507.07778 -507.07778 -1.1819773e-07 -1.312939e-07 -1.0388143e-07 -1.1941787e-07 -507.07778 0 140875 -507.07778 -507.07778 -4.6681859e-08 -9.1921902e-08 -9.4811358e-09 -3.864254e-08 -507.07778 0 Loop time of 1.6088 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.076984238 -507.077780659 -507.077780659 Force two-norm initial, final = 0.432129 7.96468e-11 Force max component initial, final = 0.319351 7.27101e-11 Final line search alpha, max atom move = 1 7.27101e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4418 | 1.4418 | 1.4418 | 0.0 | 89.62 Neigh | 0.038285 | 0.038285 | 0.038285 | 0.0 | 2.38 Comm | 0.032421 | 0.032421 | 0.032421 | 0.0 | 2.02 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.05 Other | | 0.09521 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 140875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140875 -507.03826 -507.03826 -27.534649 -209.74849 -100.83839 227.98293 -507.03826 0 140900 -507.03861 -507.03861 29.456093 50.843006 21.417084 16.108188 -507.03861 0 141000 -507.03867 -507.03867 0.38857111 0.89371619 0.22238963 0.049607514 -507.03867 0 141100 -507.03867 -507.03867 1.3920871 2.741469 0.47599596 0.95879623 -507.03867 0 141200 -507.03867 -507.03867 0.011930502 0.044265904 -0.014309273 0.0058348732 -507.03867 0 141300 -507.03867 -507.03867 -2.2546653e-05 0.00034615913 8.2585638e-05 -0.00049638473 -507.03867 0 141400 -507.03867 -507.03867 2.7379975e-10 3.9536157e-09 -1.0496736e-09 -2.0825429e-09 -507.03867 0 141489 -507.03867 -507.03867 -1.6344296e-09 -1.4225004e-09 -4.4327246e-10 -3.0375161e-09 -507.03867 0 Loop time of 1.30376 on 1 procs for 614 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.038259379 -507.038672319 -507.038672319 Force two-norm initial, final = 0.272444 4.21636e-12 Force max component initial, final = 0.180316 2.40241e-12 Final line search alpha, max atom move = 1 2.40241e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1577 | 1.1577 | 1.1577 | 0.0 | 88.80 Neigh | 0.040911 | 0.040911 | 0.040911 | 0.0 | 3.14 Comm | 0.027146 | 0.027146 | 0.027146 | 0.0 | 2.08 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.06 Other | | 0.07712 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141489 -507.01804 -507.01804 -0.40205172 -63.081204 -74.419501 136.29455 -507.01804 0 141500 -507.01814 -507.01814 0.3370428 23.308545 -9.0641175 -13.2333 -507.01814 0 141600 -507.01817 -507.01817 -2.049684 -3.385059 -1.6069692 -1.1570238 -507.01817 0 141700 -507.01817 -507.01817 0.76874375 1.0570679 0.8198088 0.42935455 -507.01817 0 141800 -507.01817 -507.01817 -0.10089272 0.11891248 -0.084318734 -0.33727189 -507.01817 0 141900 -507.01817 -507.01817 -0.0014886608 0.0016911029 -0.0045523571 -0.0016047283 -507.01817 0 142000 -507.01817 -507.01817 -1.6523309e-06 -3.1716561e-07 -4.87547e-06 2.3564285e-07 -507.01817 0 142100 -507.01817 -507.01817 -2.1156687e-07 -1.8329489e-07 -2.0569021e-07 -2.4571551e-07 -507.01817 0 142200 -507.01817 -507.01817 -8.0137612e-08 -2.1892308e-08 -1.5414615e-07 -6.4374377e-08 -507.01817 0 142274 -507.01817 -507.01817 -4.9218399e-09 -5.9995103e-09 -5.9290985e-09 -2.8369108e-09 -507.01817 0 Loop time of 1.62109 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.018035219 -507.018169312 -507.018169312 Force two-norm initial, final = 0.141463 7.98738e-12 Force max component initial, final = 0.10781 4.74597e-12 Final line search alpha, max atom move = 1 4.74597e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4763 | 1.4763 | 1.4763 | 0.0 | 91.07 Neigh | 0.014121 | 0.014121 | 0.014121 | 0.0 | 0.87 Comm | 0.031879 | 0.031879 | 0.031879 | 0.0 | 1.97 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.05 Other | | 0.09774 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 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 : 142274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142274 -507.01533 -507.01533 7.2941661 36.34863 -44.176367 29.710236 -507.01533 0 142300 -507.01534 -507.01534 0.44296964 2.6475885 -4.925011 3.6063315 -507.01534 0 142400 -507.01534 -507.01534 -0.019065614 0.0043561537 -0.91397059 0.8524176 -507.01534 0 142500 -507.01534 -507.01534 0.01184056 0.010433938 0.018116862 0.0069708794 -507.01534 0 142600 -507.01534 -507.01534 -0.00019317628 -0.00020133981 0.00010050758 -0.00047869662 -507.01534 0 142700 -507.01534 -507.01534 -9.0285646e-07 5.9129055e-06 -8.3111468e-06 -3.1032802e-07 -507.01534 0 142800 -507.01534 -507.01534 5.9307204e-08 2.7450491e-08 6.5441429e-08 8.5029692e-08 -507.01534 0 142900 -507.01534 -507.01534 1.3980019e-08 1.827793e-08 3.22295e-09 2.0439178e-08 -507.01534 0 143000 -507.01534 -507.01534 -9.8357317e-09 -1.2803026e-08 -4.0879159e-09 -1.2616253e-08 -507.01534 0 143007 -507.01534 -507.01534 -6.9693492e-09 9.0281526e-10 1.2525829e-09 -2.3063446e-08 -507.01534 0 Loop time of 1.51193 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 = -507.01532875 -507.015336327 -507.015336327 Force two-norm initial, final = 0.0522941 1.83868e-11 Force max component initial, final = 0.0349463 1.82447e-11 Final line search alpha, max atom move = 1 1.82447e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3863 | 1.3863 | 1.3863 | 0.0 | 91.69 Neigh | 0.0020311 | 0.0020311 | 0.0020311 | 0.0 | 0.13 Comm | 0.029844 | 0.029844 | 0.029844 | 0.0 | 1.97 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.06 Other | | 0.09263 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37298 ave 37298 max 37298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37298 Ave neighs/atom = 321.534 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 : 143007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143007 -507.03043 -507.03043 11.20979 133.84488 -12.263698 -87.951814 -507.03043 0 143100 -507.03051 -507.03051 1.8727301 -0.6371621 8.8548371 -2.5994847 -507.03051 0 143200 -507.03051 -507.03051 -0.50547206 -0.46997709 0.15527152 -1.2017106 -507.03051 0 143300 -507.03051 -507.03051 -0.39417714 -0.72246339 0.22756749 -0.68763553 -507.03051 0 143400 -507.03051 -507.03051 0.081610337 -0.0070442543 0.19234434 0.059530924 -507.03051 0 143500 -507.03051 -507.03051 3.2679954e-05 -7.9960905e-05 0.00011786596 6.0134804e-05 -507.03051 0 143600 -507.03051 -507.03051 7.331308e-07 7.0577291e-08 2.0572445e-06 7.1570547e-08 -507.03051 0 143700 -507.03051 -507.03051 1.2449307e-08 -7.712893e-09 6.7982207e-08 -2.2921393e-08 -507.03051 0 143715 -507.03051 -507.03051 -7.7000311e-09 -9.6416179e-09 -1.9667683e-09 -1.1491707e-08 -507.03051 0 Loop time of 1.40652 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.030429666 -507.030506761 -507.030506761 Force two-norm initial, final = 0.132605 1.34048e-11 Force max component initial, final = 0.105882 9.09084e-12 Final line search alpha, max atom move = 1 9.09084e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2765 | 1.2765 | 1.2765 | 0.0 | 90.76 Neigh | 0.01809 | 0.01809 | 0.01809 | 0.0 | 1.29 Comm | 0.027891 | 0.027891 | 0.027891 | 0.0 | 1.98 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.05 Other | | 0.08316 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143715 -507.06541 -507.06541 9.9359259 233.58569 17.245676 -221.02359 -507.06541 0 143800 -507.06577 -507.06577 -1.0373525 -8.5011423 1.3480697 4.0410151 -507.06577 0 143900 -507.06577 -507.06577 -0.14037337 -1.129695 -0.42088341 1.1294583 -507.06577 0 144000 -507.06577 -507.06577 -0.038524518 0.26667358 -0.1028094 -0.27943773 -507.06577 0 144100 -507.06577 -507.06577 -0.0067935897 -0.031675581 -0.012342087 0.023636899 -507.06577 0 144200 -507.06577 -507.06577 -0.0020496255 -0.0011006649 -0.0011618647 -0.0038863469 -507.06577 0 144300 -507.06577 -507.06577 -8.0541026e-07 -6.326475e-06 4.9945106e-06 -1.0842664e-06 -507.06577 0 144400 -507.06577 -507.06577 1.4938132e-09 3.1083783e-09 -2.0993432e-09 3.4724047e-09 -507.06577 0 144486 -507.06577 -507.06577 -1.3970199e-09 -3.6429089e-09 -3.0742073e-10 -2.4073002e-10 -507.06577 0 Loop time of 1.59613 on 1 procs for 771 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.065410443 -507.065769165 -507.065769165 Force two-norm initial, final = 0.266748 3.46315e-12 Force max component initial, final = 0.184776 2.88122e-12 Final line search alpha, max atom move = 1 2.88122e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.444 | 1.444 | 1.444 | 0.0 | 90.47 Neigh | 0.022562 | 0.022562 | 0.022562 | 0.0 | 1.41 Comm | 0.032028 | 0.032028 | 0.032028 | 0.0 | 2.01 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.05 Other | | 0.09655 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144486 -507.12131 -507.12131 30.264438 386.69476 48.932286 -344.83373 -507.12131 0 144500 -507.12197 -507.12197 0.46778605 -15.217501 3.0137939 13.607065 -507.12197 0 144600 -507.1221 -507.1221 -0.82671291 -4.7115784 2.6076516 -0.37621189 -507.1221 0 144700 -507.12211 -507.12211 -0.0055772702 -0.00088521719 0.0052527723 -0.021099366 -507.12211 0 144800 -507.12211 -507.12211 -7.3335017e-05 -0.020690739 0.014184916 0.0062858178 -507.12211 0 144900 -507.12211 -507.12211 -3.3589957e-08 1.6487682e-05 -3.0474756e-05 1.3886304e-05 -507.12211 0 145000 -507.12211 -507.12211 -1.753193e-07 -3.0489664e-07 -4.2305608e-07 2.0199483e-07 -507.12211 0 145100 -507.12211 -507.12211 -6.423372e-09 -1.2990532e-09 -4.23834e-09 -1.3732723e-08 -507.12211 0 145200 -507.12211 -507.12211 -3.1235237e-10 -1.3060784e-09 -2.3372463e-09 2.7062676e-09 -507.12211 0 145217 -507.12211 -507.12211 3.3475352e-11 6.0126153e-11 -8.9232344e-10 9.3262334e-10 -507.12211 0 Loop time of 1.52718 on 1 procs for 731 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.121312262 -507.122105248 -507.122105248 Force two-norm initial, final = 0.427742 1.48006e-12 Force max component initial, final = 0.305857 7.37678e-13 Final line search alpha, max atom move = 1 7.37678e-13 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3728 | 1.3728 | 1.3728 | 0.0 | 89.89 Neigh | 0.030307 | 0.030307 | 0.030307 | 0.0 | 1.98 Comm | 0.031217 | 0.031217 | 0.031217 | 0.0 | 2.04 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.05 Other | | 0.0918 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145217 -507.19728 -507.19728 43.111252 526.24767 71.577922 -468.49183 -507.19728 0 145300 -507.19863 -507.19863 -15.421204 -7.0718007 -23.4142 -15.777611 -507.19863 0 145400 -507.19866 -507.19866 1.9094237 1.8196253 2.7660337 1.142612 -507.19866 0 145500 -507.19866 -507.19866 0.00032140567 -0.0071286603 0.010672319 -0.0025794416 -507.19866 0 145539 -507.19866 -507.19866 -0.0012426375 0.0032033354 -0.0015095845 -0.0054216634 -507.19866 0 Loop time of 0.687651 on 1 procs for 322 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.197278755 -507.198660599 -507.198660599 Force two-norm initial, final = 0.580575 5.20098e-06 Force max component initial, final = 0.416176 4.28786e-06 Final line search alpha, max atom move = 1 4.28786e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59306 | 0.59306 | 0.59306 | 0.0 | 86.24 Neigh | 0.039283 | 0.039283 | 0.039283 | 0.0 | 5.71 Comm | 0.015085 | 0.015085 | 0.015085 | 0.0 | 2.19 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.05 Other | | 0.0398 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 145539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145539 -507.29138 -507.29138 28.288192 611.61936 75.696484 -602.45127 -507.29138 0 145600 -507.29351 -507.29351 18.699958 11.615266 5.2895238 39.195084 -507.29351 0 145700 -507.29356 -507.29356 1.9883725 0.60251099 0.29895333 5.0636532 -507.29356 0 145800 -507.29356 -507.29356 1.7602648 3.8538338 1.6515377 -0.22457703 -507.29356 0 145900 -507.29356 -507.29356 0.32346273 1.3947924 2.1012949 -2.5256991 -507.29356 0 146000 -507.29356 -507.29356 -0.0033784943 -0.0041323852 -0.0020979767 -0.0039051208 -507.29356 0 146100 -507.29356 -507.29356 -2.205173e-05 2.0283327e-06 -0.00043677 0.00036858647 -507.29356 0 146152 -507.29356 -507.29356 -1.1327142e-05 -1.0285176e-05 -1.4919265e-05 -8.7769842e-06 -507.29356 0 Loop time of 1.34024 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.291379782 -507.293561701 -507.293561701 Force two-norm initial, final = 0.707893 2.89751e-08 Force max component initial, final = 0.483606 1.17954e-08 Final line search alpha, max atom move = 1 1.17954e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1189 | 1.1189 | 1.1189 | 0.0 | 83.49 Neigh | 0.11501 | 0.11501 | 0.11501 | 0.0 | 8.58 Comm | 0.030895 | 0.030895 | 0.030895 | 0.0 | 2.31 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.05 Other | | 0.07459 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 148 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146152 -507.40145 -507.40145 -21.795774 629.70125 69.93939 -765.02797 -507.40145 0 146200 -507.40452 -507.40452 -20.04048 -32.071497 19.58435 -47.634293 -507.40452 0 146300 -507.40474 -507.40474 -5.6458025 -9.5167081 -3.2666712 -4.1540284 -507.40474 0 146400 -507.40474 -507.40474 0.29809825 1.1378401 -0.40789056 0.16434525 -507.40474 0 146500 -507.40474 -507.40474 -0.00014510237 0.12023933 -0.20402436 0.083349721 -507.40474 0 146600 -507.40474 -507.40474 -0.077737882 -0.056867006 -0.10106838 -0.075278264 -507.40474 0 146700 -507.40474 -507.40474 -0.00064075848 -0.0010086564 -0.00042164383 -0.00049197519 -507.40474 0 146800 -507.40474 -507.40474 -3.4556625e-05 -2.5010774e-05 -2.7060437e-05 -5.1598664e-05 -507.40474 0 146900 -507.40474 -507.40474 1.8519149e-07 1.5670815e-06 1.6199945e-06 -2.6315015e-06 -507.40474 0 146984 -507.40474 -507.40474 3.5025803e-09 -1.6962031e-10 -7.0134562e-11 1.0747496e-08 -507.40474 0 Loop time of 1.68078 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.401449451 -507.404736608 -507.404736608 Force two-norm initial, final = 0.819065 1.14375e-11 Force max component initial, final = 0.604778 8.49683e-12 Final line search alpha, max atom move = 1 8.49683e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4866 | 1.4866 | 1.4866 | 0.0 | 88.45 Neigh | 0.059426 | 0.059426 | 0.059426 | 0.0 | 3.54 Comm | 0.035249 | 0.035249 | 0.035249 | 0.0 | 2.10 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.05 Other | | 0.0984 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 146984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146984 -507.52592 -507.52592 -112.67188 580.3848 68.198616 -986.59907 -507.52592 0 147000 -507.53003 -507.53003 -348.10348 -360.24334 -196.82776 -487.23934 -507.53003 0 147100 -507.5308 -507.5308 -25.048395 -25.697068 -30.874277 -18.573842 -507.5308 0 147200 -507.53081 -507.53081 4.0091405 -0.73396541 5.8916077 6.8697794 -507.53081 0 147300 -507.53081 -507.53081 -2.0748674 -0.056209013 -2.800531 -3.3678621 -507.53081 0 147400 -507.53081 -507.53081 1.4496693 1.0572388 1.3852906 1.9064784 -507.53081 0 147500 -507.53081 -507.53081 -0.15605539 -0.17868985 -0.18008957 -0.10938675 -507.53081 0 147600 -507.53081 -507.53081 0.0012082241 0.0024151151 0.0084687196 -0.0072591625 -507.53081 0 147700 -507.53081 -507.53081 -2.9927549e-05 -2.9428757e-05 -3.0147896e-05 -3.0205993e-05 -507.53081 0 147800 -507.53081 -507.53081 4.1342656e-07 3.09548e-07 4.2648365e-07 5.0424801e-07 -507.53081 0 147862 -507.53081 -507.53081 -2.0670561e-08 -1.2884608e-09 -2.6744893e-08 -3.3978331e-08 -507.53081 0 Loop time of 1.81317 on 1 procs for 878 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.525924509 -507.530809208 -507.530809208 Force two-norm initial, final = 0.947564 3.44433e-11 Force max component initial, final = 0.779729 2.68559e-11 Final line search alpha, max atom move = 1 2.68559e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6111 | 1.6111 | 1.6111 | 0.0 | 88.85 Neigh | 0.054207 | 0.054207 | 0.054207 | 0.0 | 2.99 Comm | 0.038088 | 0.038088 | 0.038088 | 0.0 | 2.10 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.05 Other | | 0.1086 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 147862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147862 -507.6648 -507.6648 -232.20807 467.96151 60.440043 -1225.0258 -507.6648 0 147900 -507.67114 -507.67114 -47.297499 -58.56466 -85.428702 2.1008638 -507.67114 0 148000 -507.67152 -507.67152 -1.6784801 3.0619697 0.33040617 -8.4278162 -507.67152 0 148100 -507.67152 -507.67152 -1.7775879 0.42924777 0.74617394 -6.5081855 -507.67152 0 148200 -507.67152 -507.67152 -0.15105472 1.1230356 0.61891262 -2.1951124 -507.67152 0 148300 -507.67153 -507.67153 0.0046069069 0.022739513 -0.018802679 0.0098838865 -507.67153 0 148400 -507.67153 -507.67153 -0.0065155306 -0.020916561 -0.0044597566 0.0058297255 -507.67153 0 148500 -507.67153 -507.67153 -6.9868333e-05 -0.00010512417 1.5772385e-05 -0.00012025322 -507.67153 0 148600 -507.67153 -507.67153 -6.034373e-07 -6.1013228e-07 -5.8987649e-07 -6.1030315e-07 -507.67153 0 148685 -507.67153 -507.67153 -7.6177187e-09 5.4519069e-09 -2.1227719e-08 -7.0773442e-09 -507.67153 0 Loop time of 1.72494 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.664801688 -507.671525586 -507.671525586 Force two-norm initial, final = 1.08548 1.88018e-11 Force max component initial, final = 0.967828 1.67652e-11 Final line search alpha, max atom move = 1 1.67652e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4928 | 1.4928 | 1.4928 | 0.0 | 86.54 Neigh | 0.092721 | 0.092721 | 0.092721 | 0.0 | 5.38 Comm | 0.037682 | 0.037682 | 0.037682 | 0.0 | 2.18 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.05 Other | | 0.1007 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 148685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148685 -507.81765 -507.81765 -298.36011 357.61564 64.511556 -1317.2075 -507.81765 0 148700 -507.82339 -507.82339 59.713045 389.77591 210.2 -420.83678 -507.82339 0 148800 -507.8245 -507.8245 2.188351 8.0919158 -10.032236 8.5053732 -507.8245 0 148900 -507.8245 -507.8245 1.1017691 -0.24283965 1.627041 1.9211061 -507.8245 0 149000 -507.8245 -507.8245 0.41706808 0.33199137 0.7545111 0.16470177 -507.8245 0 149100 -507.8245 -507.8245 -0.11789322 -0.11860234 0.10053687 -0.33561418 -507.8245 0 149200 -507.8245 -507.8245 0.00018048014 0.00036862765 0.0003321025 -0.00015928974 -507.8245 0 149300 -507.8245 -507.8245 -2.3442193e-06 -2.2875134e-06 -2.498738e-06 -2.2464065e-06 -507.8245 0 149400 -507.8245 -507.8245 -1.0949442e-07 -4.1390117e-07 -1.9178704e-07 2.7720495e-07 -507.8245 0 149492 -507.8245 -507.8245 3.360397e-09 -9.982506e-09 1.127836e-09 1.8935861e-08 -507.8245 0 Loop time of 1.64845 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.817647251 -507.824502285 -507.824502285 Force two-norm initial, final = 1.13038 2.3319e-11 Force max component initial, final = 1.04022 1.49559e-11 Final line search alpha, max atom move = 1 1.49559e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4552 | 1.4552 | 1.4552 | 0.0 | 88.28 Neigh | 0.059076 | 0.059076 | 0.059076 | 0.0 | 3.58 Comm | 0.034767 | 0.034767 | 0.034767 | 0.0 | 2.11 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.05 Other | | 0.09836 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149492 -507.97421 -507.97421 -248.90385 301.73589 122.46714 -1170.9146 -507.97421 0 149500 -507.97772 -507.97772 -27.385031 -157.47096 54.53582 20.780051 -507.97772 0 149600 -507.97897 -507.97897 -19.732863 6.8682715 -22.019754 -44.047108 -507.97897 0 149700 -507.97903 -507.97903 0.85773195 1.1022068 1.5846289 -0.1136398 -507.97903 0 149800 -507.97903 -507.97903 0.075367205 -1.5331233 -0.062060024 1.8212849 -507.97903 0 149900 -507.97903 -507.97903 0.002353321 0.00590626 -0.0011279059 0.0022816089 -507.97903 0 150000 -507.97903 -507.97903 2.0624261e-05 -0.00022739041 0.00011358433 0.00017567886 -507.97903 0 150100 -507.97903 -507.97903 3.1919413e-06 4.25612e-06 1.7821866e-06 3.5375172e-06 -507.97903 0 150200 -507.97903 -507.97903 1.5368172e-09 7.9362069e-10 -8.2783551e-09 1.2095186e-08 -507.97903 0 150242 -507.97903 -507.97903 -4.7080535e-09 -5.0810951e-09 -8.0790249e-09 -9.6404046e-10 -507.97903 0 Loop time of 1.59388 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.974207767 -507.97902752 -507.97902752 Force two-norm initial, final = 1.00394 1.16414e-11 Force max component initial, final = 0.924356 6.37619e-12 Final line search alpha, max atom move = 1 6.37619e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3622 | 1.3622 | 1.3622 | 0.0 | 85.47 Neigh | 0.10437 | 0.10437 | 0.10437 | 0.0 | 6.55 Comm | 0.035571 | 0.035571 | 0.035571 | 0.0 | 2.23 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.05 Other | | 0.09073 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37258 ave 37258 max 37258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37258 Ave neighs/atom = 321.19 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 : 150242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150242 -508.12098 -508.12098 -269.60698 127.69606 159.10958 -1095.6266 -508.12098 0 150300 -508.12458 -508.12458 30.695279 -11.491729 -12.840634 116.4182 -508.12458 0 150400 -508.12478 -508.12478 13.260422 -9.7967004 -10.277738 59.855703 -508.12478 0 150500 -508.12479 -508.12479 2.0953417 2.9744095 3.0963006 0.21531509 -508.12479 0 150600 -508.12479 -508.12479 -3.4900629 -2.4539693 -0.71028026 -7.3059393 -508.12479 0 150700 -508.12479 -508.12479 -0.059443746 -0.042687654 -0.13686735 0.0012237669 -508.12479 0 150732 -508.12479 -508.12479 -0.049581405 -0.095731205 -0.041067316 -0.011945696 -508.12479 0 Loop time of 1.24511 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.120980563 -508.124788145 -508.124788145 Force two-norm initial, final = 0.918879 9.89581e-05 Force max component initial, final = 0.864713 7.55325e-05 Final line search alpha, max atom move = 1 7.55325e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89166 | 0.89166 | 0.89166 | 0.0 | 71.61 Neigh | 0.25619 | 0.25619 | 0.25619 | 0.0 | 20.58 Comm | 0.0351 | 0.0351 | 0.0351 | 0.0 | 2.82 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.04 Other | | 0.06154 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 Neighbor list builds = 340 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150732 -508.25142 -508.25142 -290.85891 -110.10783 236.49475 -998.96364 -508.25142 0 150800 -508.25417 -508.25417 -113.26026 -133.08237 -138.8812 -67.817204 -508.25417 0 150900 -508.25421 -508.25421 1.0220698 -1.6187949 -2.8884919 7.5734961 -508.25421 0 151000 -508.25421 -508.25421 0.32740631 -1.1084774 -1.3118995 3.4025958 -508.25421 0 151100 -508.25421 -508.25421 0.370498 0.3772368 0.38592995 0.34832725 -508.25421 0 151200 -508.25421 -508.25421 0.063959918 0.059957504 0.071650679 0.06027157 -508.25421 0 151300 -508.25421 -508.25421 -0.00027711236 -0.00015353903 -0.0004095252 -0.00026827285 -508.25421 0 151400 -508.25421 -508.25421 9.128258e-06 1.1263681e-05 4.8510179e-06 1.1270075e-05 -508.25421 0 151500 -508.25421 -508.25421 -4.235411e-07 -5.2585405e-07 -5.6689385e-07 -1.7787538e-07 -508.25421 0 151600 -508.25421 -508.25421 1.4439186e-08 2.9619318e-08 5.2856445e-09 8.4125951e-09 -508.25421 0 151700 -508.25421 -508.25421 2.2436677e-09 3.1263374e-09 4.61983e-09 -1.0151642e-09 -508.25421 0 151800 -508.25421 -508.25421 -8.8255554e-10 -1.7053979e-09 -6.9528113e-10 -2.4698763e-10 -508.25421 0 151803 -508.25421 -508.25421 -3.103189e-10 3.5378878e-10 -1.3202897e-10 -1.1527165e-09 -508.25421 0 Loop time of 2.18151 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.251419107 -508.254213421 -508.254213421 Force two-norm initial, final = 0.845551 1.78556e-12 Force max component initial, final = 0.788259 9.097e-13 Final line search alpha, max atom move = 1 9.097e-13 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9588 | 1.9588 | 1.9588 | 0.0 | 89.79 Neigh | 0.043231 | 0.043231 | 0.043231 | 0.0 | 1.98 Comm | 0.045169 | 0.045169 | 0.045169 | 0.0 | 2.07 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.05 Other | | 0.1329 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 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 : 151803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151803 -508.3586 -508.3586 -299.63799 -371.28288 321.19173 -848.82283 -508.3586 0 151900 -508.36045 -508.36045 15.735217 2.9731269 9.8029621 34.429563 -508.36045 0 152000 -508.36047 -508.36047 -6.0852692 -6.5491385 -6.0373892 -5.66928 -508.36047 0 152100 -508.36047 -508.36047 3.1376503 3.153927 4.1948204 2.0642035 -508.36047 0 152200 -508.36047 -508.36047 -0.021656362 -0.44070549 0.29389354 0.081842861 -508.36047 0 152300 -508.36047 -508.36047 -0.00073066716 -0.00035570595 -0.0015213362 -0.00031495931 -508.36047 0 152400 -508.36047 -508.36047 -0.00015844781 -0.00024043729 -0.00026966098 3.4754833e-05 -508.36047 0 152500 -508.36047 -508.36047 -2.8922306e-06 -3.1291192e-06 -1.3469889e-06 -4.2005837e-06 -508.36047 0 152582 -508.36047 -508.36047 4.6591077e-09 9.0331747e-09 2.8581207e-10 4.6583362e-09 -508.36047 0 Loop time of 1.62058 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.358598441 -508.360470335 -508.360470335 Force two-norm initial, final = 0.794062 1.17242e-11 Force max component initial, final = 0.669661 7.12619e-12 Final line search alpha, max atom move = 1 7.12619e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3991 | 1.3991 | 1.3991 | 0.0 | 86.33 Neigh | 0.091376 | 0.091376 | 0.091376 | 0.0 | 5.64 Comm | 0.035501 | 0.035501 | 0.035501 | 0.0 | 2.19 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.05 Other | | 0.09357 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37258 ave 37258 max 37258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37258 Ave neighs/atom = 321.19 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152582 -508.43722 -508.43722 -261.77222 -553.6726 389.6876 -621.33167 -508.43722 0 152600 -508.43813 -508.43813 69.985502 108.49751 34.799594 66.659397 -508.43813 0 152700 -508.43824 -508.43824 -4.7857865 0.1342207 0.039289349 -14.530869 -508.43824 0 152800 -508.43824 -508.43824 -0.48775011 0.41985352 0.89212183 -2.7752257 -508.43824 0 152900 -508.43825 -508.43825 -0.85833579 -0.051505159 -0.56047223 -1.96303 -508.43825 0 153000 -508.43825 -508.43825 0.039009859 -0.17435247 -0.14423651 0.43561855 -508.43825 0 153100 -508.43825 -508.43825 -0.0035129954 -0.029082503 0.010005095 0.0085384211 -508.43825 0 153200 -508.43825 -508.43825 0.00074888635 4.1543379e-05 -0.00017856363 0.0023836793 -508.43825 0 153300 -508.43825 -508.43825 -8.9602131e-07 1.1147441e-06 -2.8272341e-06 -9.7557397e-07 -508.43825 0 153400 -508.43825 -508.43825 -7.3139724e-08 -1.0708112e-07 -6.5519026e-08 -4.681903e-08 -508.43825 0 153500 -508.43825 -508.43825 1.3426584e-09 6.2052651e-09 -4.8128041e-09 2.6355141e-09 -508.43825 0 153598 -508.43825 -508.43825 3.2290018e-09 -1.6080535e-09 8.598582e-09 2.6964768e-09 -508.43825 0 Loop time of 2.09107 on 1 procs for 1016 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.437221132 -508.43824516 -508.43824516 Force two-norm initial, final = 0.73548 7.65283e-12 Force max component initial, final = 0.4901 6.77973e-12 Final line search alpha, max atom move = 1 6.77973e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8388 | 1.8388 | 1.8388 | 0.0 | 87.93 Neigh | 0.082435 | 0.082435 | 0.082435 | 0.0 | 3.94 Comm | 0.044646 | 0.044646 | 0.044646 | 0.0 | 2.14 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.06 Other | | 0.1238 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 153598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153598 -508.48334 -508.48334 -155.79907 -604.38613 449.65383 -312.66492 -508.48334 0 153600 -508.48347 -508.48347 -23.268462 -29.722999 -38.635098 -1.4472902 -508.48347 0 153700 -508.48369 -508.48369 -10.544847 -9.644997 -3.0847517 -18.904793 -508.48369 0 153800 -508.48369 -508.48369 -3.6573549 -2.8021736 -6.430213 -1.7396782 -508.48369 0 153900 -508.48369 -508.48369 -0.69875635 -1.847597 -0.3983614 0.14968933 -508.48369 0 154000 -508.48369 -508.48369 -1.2811353 -1.4044871 -1.0105169 -1.4284018 -508.48369 0 154100 -508.48369 -508.48369 -0.0017020127 0.0091560395 -0.0049638884 -0.0092981892 -508.48369 0 154200 -508.48369 -508.48369 -4.8116585e-06 -1.6803547e-05 -1.0087404e-06 3.3773117e-06 -508.48369 0 154300 -508.48369 -508.48369 1.9755142e-08 -5.2602976e-08 1.5258452e-07 -4.0716114e-08 -508.48369 0 154392 -508.48369 -508.48369 2.702573e-09 6.107634e-09 1.2336705e-09 7.6641454e-10 -508.48369 0 Loop time of 1.60787 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 = -508.483339101 -508.483691279 -508.483691279 Force two-norm initial, final = 0.64607 6.97488e-12 Force max component initial, final = 0.476662 4.81779e-12 Final line search alpha, max atom move = 1 4.81779e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4511 | 1.4511 | 1.4511 | 0.0 | 90.25 Neigh | 0.025814 | 0.025814 | 0.025814 | 0.0 | 1.61 Comm | 0.032988 | 0.032988 | 0.032988 | 0.0 | 2.05 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.05 Other | | 0.09696 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 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 : 154392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154392 -508.49547 -508.49547 -9.9024551 -543.85132 503.1624 10.98155 -508.49547 0 154400 -508.4956 -508.4956 -2.0503452 -4.2513492 0.33997669 -2.2396632 -508.4956 0 154500 -508.49561 -508.49561 -1.3577253 -0.40442428 -1.8080586 -1.8606929 -508.49561 0 154600 -508.49561 -508.49561 -0.40202465 0.070520382 -0.51165384 -0.76494048 -508.49561 0 154700 -508.49561 -508.49561 -0.30689524 0.027317709 -0.12196015 -0.82604327 -508.49561 0 154800 -508.49561 -508.49561 0.018788909 0.085483537 -0.22860279 0.19948598 -508.49561 0 154900 -508.49561 -508.49561 0.092161673 0.098382401 0.07598487 0.10211775 -508.49561 0 155000 -508.49561 -508.49561 -0.24260947 -0.29156595 -0.17969122 -0.25657124 -508.49561 0 155100 -508.49561 -508.49561 0.0012238412 -0.007364678 -0.01834687 0.029383071 -508.49561 0 155200 -508.49561 -508.49561 8.8967012e-07 -6.3920117e-06 1.6032263e-05 -6.9712414e-06 -508.49561 0 155300 -508.49561 -508.49561 4.0358522e-08 2.0122895e-08 5.310837e-08 4.7844302e-08 -508.49561 0 155400 -508.49561 -508.49561 2.1025458e-08 1.8504902e-08 4.5268882e-08 -6.9740939e-10 -508.49561 0 155414 -508.49561 -508.49561 1.1993814e-08 2.3203329e-08 -1.0122472e-08 2.2900586e-08 -508.49561 0 Loop time of 2.08511 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.49546814 -508.49560776 -508.49560776 Force two-norm initial, final = 0.58475 2.72344e-11 Force max component initial, final = 0.428883 1.83031e-11 Final line search alpha, max atom move = 1 1.83031e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9076 | 1.9076 | 1.9076 | 0.0 | 91.49 Neigh | 0.0055265 | 0.0055265 | 0.0055265 | 0.0 | 0.27 Comm | 0.041144 | 0.041144 | 0.041144 | 0.0 | 1.97 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.05 Other | | 0.1294 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 155414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155414 -508.4576 -508.4576 136.95686 61.03631 64.427288 285.40699 -508.4576 0 155500 -508.45778 -508.45778 -0.26763445 -4.8719682 3.3381605 0.73090435 -508.45778 0 155600 -508.45778 -508.45778 -0.099226522 -0.0290336 0.018217255 -0.28686322 -508.45778 0 155700 -508.45778 -508.45778 -0.00046733259 -0.00068939465 -0.0032953119 0.0025827088 -508.45778 0 155800 -508.45778 -508.45778 -5.8383224e-07 7.8253291e-05 -7.8839183e-05 -1.1656053e-06 -508.45778 0 155900 -508.45778 -508.45778 3.0108944e-09 3.4639474e-08 -7.657917e-08 5.0972379e-08 -508.45778 0 156000 -508.45778 -508.45778 -8.5501445e-09 -2.06336e-08 -3.3819466e-09 -1.6348865e-09 -508.45778 0 156063 -508.45778 -508.45778 2.1836367e-09 1.5325006e-09 5.0701479e-09 -5.1738464e-11 -508.45778 0 Loop time of 1.30621 on 1 procs for 649 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.457600631 -508.457779963 -508.457779963 Force two-norm initial, final = 0.241729 5.55209e-12 Force max component initial, final = 0.225072 3.99862e-12 Final line search alpha, max atom move = 1 3.99862e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1689 | 1.1689 | 1.1689 | 0.0 | 89.49 Neigh | 0.031595 | 0.031595 | 0.031595 | 0.0 | 2.42 Comm | 0.026924 | 0.026924 | 0.026924 | 0.0 | 2.06 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.05 Other | | 0.07793 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156063 -508.43578 -508.43578 121.6625 -476.06732 526.4121 314.64273 -508.43578 0 156100 -508.43614 -508.43614 5.1205146 14.196519 -3.7715602 4.9365847 -508.43614 0 156200 -508.43615 -508.43615 -3.7271398 -2.7249276 -2.894375 -5.5621168 -508.43615 0 156300 -508.43615 -508.43615 -1.8984015 -6.2681158 -2.5181932 3.0911043 -508.43615 0 156400 -508.43615 -508.43615 1.2532905 1.3513478 2.218933 0.18959057 -508.43615 0 156500 -508.43616 -508.43616 -0.025511163 0.0027681975 -0.18529883 0.10599714 -508.43616 0 156600 -508.43616 -508.43616 0.010601165 0.0049752741 0.010035358 0.016792862 -508.43616 0 156700 -508.43616 -508.43616 -0.00017094989 0.00043837094 -0.0002302016 -0.00072101901 -508.43616 0 156800 -508.43616 -508.43616 4.7258467e-05 5.9657011e-05 5.5165935e-05 2.6952454e-05 -508.43616 0 156864 -508.43616 -508.43616 3.4188084e-08 4.9867341e-08 3.1872755e-08 2.0824158e-08 -508.43616 0 Loop time of 1.64247 on 1 procs for 801 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.435783602 -508.436155139 -508.436155139 Force two-norm initial, final = 0.616469 1.21749e-10 Force max component initial, final = 0.415159 3.93415e-11 Final line search alpha, max atom move = 1 3.93415e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4836 | 1.4836 | 1.4836 | 0.0 | 90.33 Neigh | 0.025149 | 0.025149 | 0.025149 | 0.0 | 1.53 Comm | 0.033142 | 0.033142 | 0.033142 | 0.0 | 2.02 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.05 Other | | 0.09954 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156864 -508.38562 -508.38562 157.37384 -451.2095 533.29515 390.03585 -508.38562 0 156900 -508.38604 -508.38604 3.7630464 3.9486873 3.8377178 3.5027341 -508.38604 0 157000 -508.38605 -508.38605 -1.0265765 0.10694408 -1.0761269 -2.1105467 -508.38605 0 157100 -508.38605 -508.38605 -0.04146477 0.48996677 -0.39983976 -0.21452132 -508.38605 0 157200 -508.38605 -508.38605 -0.016280499 0.051452645 -0.06636411 -0.033930033 -508.38605 0 157300 -508.38605 -508.38605 3.2600502e-05 -0.00023972734 8.2029584e-05 0.00025549927 -508.38605 0 157400 -508.38605 -508.38605 2.1986218e-05 8.124484e-05 2.3335688e-05 -3.8621875e-05 -508.38605 0 157500 -508.38605 -508.38605 1.5248542e-08 2.4514952e-07 9.375344e-08 -2.9315734e-07 -508.38605 0 157585 -508.38605 -508.38605 2.3166291e-09 1.8251608e-09 1.3830155e-09 3.7417109e-09 -508.38605 0 Loop time of 1.43462 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.385618833 -508.386053014 -508.386053014 Force two-norm initial, final = 0.635706 4.22298e-12 Force max component initial, final = 0.420615 2.95105e-12 Final line search alpha, max atom move = 1 2.95105e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3026 | 1.3026 | 1.3026 | 0.0 | 90.80 Neigh | 0.016703 | 0.016703 | 0.016703 | 0.0 | 1.16 Comm | 0.028759 | 0.028759 | 0.028759 | 0.0 | 2.00 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.05 Other | | 0.08563 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157585 -508.31123 -508.31123 172.15732 -422.33183 518.46711 420.33668 -508.31123 0 157600 -508.31162 -508.31162 -34.122239 -180.08974 79.03283 -1.3098113 -508.31162 0 157700 -508.31168 -508.31168 1.1370132 -1.0063719 1.1585888 3.2588227 -508.31168 0 157800 -508.31169 -508.31169 0.431539 -0.82442029 1.815978 0.30305934 -508.31169 0 157900 -508.31169 -508.31169 -0.020888461 -0.3846978 -0.54905595 0.87108837 -508.31169 0 158000 -508.31169 -508.31169 -0.030165735 0.03018547 -0.098465649 -0.022217025 -508.31169 0 158100 -508.31169 -508.31169 -0.0021051099 -0.0014140685 -0.0036673925 -0.0012338688 -508.31169 0 158200 -508.31169 -508.31169 -0.00013044858 -0.00019920992 5.9595904e-06 -0.00019809542 -508.31169 0 158300 -508.31169 -508.31169 -1.9382204e-07 -1.3042295e-06 7.1061691e-07 1.2146475e-08 -508.31169 0 158400 -508.31169 -508.31169 4.427714e-09 1.1115149e-08 4.1553484e-09 -1.987355e-09 -508.31169 0 158404 -508.31169 -508.31169 6.474769e-09 7.3885118e-09 3.533049e-09 8.5027463e-09 -508.31169 0 Loop time of 1.67526 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.311229401 -508.311685466 -508.311685466 Force two-norm initial, final = 0.627864 1.07551e-11 Force max component initial, final = 0.408956 6.70665e-12 Final line search alpha, max atom move = 1 6.70665e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5144 | 1.5144 | 1.5144 | 0.0 | 90.40 Neigh | 0.024547 | 0.024547 | 0.024547 | 0.0 | 1.47 Comm | 0.033884 | 0.033884 | 0.033884 | 0.0 | 2.02 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.05 Other | | 0.1013 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158404 -508.22163 -508.22163 243.39325 -284.97815 478.47051 536.68738 -508.22163 0 158500 -508.22242 -508.22242 -5.9554623 -14.053497 -9.1212789 5.3083892 -508.22242 0 158600 -508.22242 -508.22242 0.63865934 2.1534636 0.88092014 -1.1184057 -508.22242 0 158700 -508.22242 -508.22242 -0.18594951 -2.2954348 -0.48389133 2.2214775 -508.22242 0 158800 -508.22242 -508.22242 -0.047285515 -0.047943031 -0.040544756 -0.053368759 -508.22242 0 158900 -508.22242 -508.22242 -0.00093295009 -0.0040067833 0.0013022742 -9.43411e-05 -508.22242 0 159000 -508.22242 -508.22242 -3.4778181e-05 1.0874927e-05 -6.878042e-05 -4.6429051e-05 -508.22242 0 159100 -508.22242 -508.22242 -2.2162475e-06 1.3433943e-05 -1.4373166e-05 -5.7095196e-06 -508.22242 0 159200 -508.22242 -508.22242 1.892661e-08 3.5661285e-08 1.1001825e-08 1.0116722e-08 -508.22242 0 159300 -508.22242 -508.22242 -2.0842538e-09 8.5123046e-09 -7.8535901e-09 -6.911476e-09 -508.22242 0 159306 -508.22242 -508.22242 -1.5721678e-09 -6.1463693e-10 -1.4890661e-09 -2.6128003e-09 -508.22242 0 Loop time of 1.86097 on 1 procs for 902 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.221630125 -508.222418442 -508.222418442 Force two-norm initial, final = 0.620108 3.16697e-12 Force max component initial, final = 0.42337 2.06113e-12 Final line search alpha, max atom move = 1 2.06113e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.678 | 1.678 | 1.678 | 0.0 | 90.17 Neigh | 0.03105 | 0.03105 | 0.03105 | 0.0 | 1.67 Comm | 0.037814 | 0.037814 | 0.037814 | 0.0 | 2.03 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.05 Other | | 0.1129 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159306 -508.13324 -508.13324 367.83836 -25.121342 412.10787 716.52856 -508.13324 0 159400 -508.13488 -508.13488 2.6589239 3.1425138 0.40711582 4.4271422 -508.13488 0 159500 -508.13488 -508.13488 -0.53144854 0.53188127 -2.4628632 0.33663626 -508.13488 0 159600 -508.13488 -508.13488 -0.10323512 1.0812458 -0.86161323 -0.52933793 -508.13488 0 159700 -508.13488 -508.13488 -0.068786249 -0.085489885 -0.037032616 -0.083836247 -508.13488 0 159800 -508.13488 -508.13488 -3.0530543e-05 0.00013050319 -0.00086048898 0.00063839416 -508.13488 0 159900 -508.13488 -508.13488 1.6221105e-06 3.3369277e-06 9.3213067e-06 -7.7919027e-06 -508.13488 0 160000 -508.13488 -508.13488 1.1673392e-08 -3.689695e-08 -7.0131639e-08 1.4204877e-07 -508.13488 0 160100 -508.13488 -508.13488 2.4585638e-09 5.88838e-08 4.0097219e-08 -9.1605327e-08 -508.13488 0 160200 -508.13488 -508.13488 1.4702751e-09 -7.2934405e-09 -9.7444001e-09 2.1448666e-08 -508.13488 0 160298 -508.13488 -508.13488 3.7053069e-09 4.8503986e-09 2.9823592e-09 3.2831628e-09 -508.13488 0 Loop time of 2.01783 on 1 procs for 992 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.13323664 -508.134880981 -508.134880981 Force two-norm initial, final = 0.673087 5.71666e-12 Force max component initial, final = 0.565328 3.82804e-12 Final line search alpha, max atom move = 1 3.82804e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8153 | 1.8153 | 1.8153 | 0.0 | 89.96 Neigh | 0.040576 | 0.040576 | 0.040576 | 0.0 | 2.01 Comm | 0.040541 | 0.040541 | 0.040541 | 0.0 | 2.01 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.05 Other | | 0.1201 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 160298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160298 -508.06175 -508.06175 340.92431 57.890063 318.67842 646.20444 -508.06175 0 160300 -508.06183 -508.06183 -11.867502 92.180079 17.390221 -145.17281 -508.06183 0 160400 -508.06319 -508.06319 -21.051052 -2.1091168 -18.668992 -42.375046 -508.06319 0 160500 -508.0632 -508.0632 5.2303729 0.56388895 4.4803745 10.646855 -508.0632 0 160600 -508.0632 -508.0632 2.2675263 1.913401 2.2259867 2.6631912 -508.0632 0 160700 -508.0632 -508.0632 -0.20788597 -0.12703729 -0.28564182 -0.21097881 -508.0632 0 160800 -508.0632 -508.0632 -0.012744637 -0.010941745 -0.048852379 0.021560212 -508.0632 0 160900 -508.0632 -508.0632 -0.0021988018 -0.0018778309 -0.0027189839 -0.0019995907 -508.0632 0 161000 -508.0632 -508.0632 -0.00021179381 -8.6492448e-05 -0.00028420568 -0.0002646833 -508.0632 0 161100 -508.0632 -508.0632 -1.0292858e-07 1.2874929e-06 -1.5255604e-06 -7.0718234e-08 -508.0632 0 161200 -508.0632 -508.0632 -3.286795e-09 2.2332695e-09 -1.4928102e-08 2.834447e-09 -508.0632 0 161215 -508.0632 -508.0632 -7.2974356e-09 -1.7216294e-08 -2.1709435e-08 1.7033423e-08 -508.0632 0 Loop time of 2.02126 on 1 procs for 917 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.061750415 -508.063204663 -508.063204663 Force two-norm initial, final = 0.591025 2.64894e-11 Force max component initial, final = 0.509979 1.71366e-11 Final line search alpha, max atom move = 1 1.71366e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7157 | 1.7157 | 1.7157 | 0.0 | 84.89 Neigh | 0.14401 | 0.14401 | 0.14401 | 0.0 | 7.12 Comm | 0.045024 | 0.045024 | 0.045024 | 0.0 | 2.23 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.05 Other | | 0.1152 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 161215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161215 -508.01016 -508.01016 200.91181 -19.47915 207.05627 415.15832 -508.01016 0 161300 -508.01078 -508.01078 1.0596014 3.4886442 8.2602022 -8.5700421 -508.01078 0 161400 -508.01079 -508.01079 0.61974219 0.50833436 -1.824006 3.1748982 -508.01079 0 161500 -508.01079 -508.01079 -1.4287941 -1.54006 -0.46012978 -2.2861926 -508.01079 0 161600 -508.01079 -508.01079 -0.00045758979 -0.11118572 -0.018294342 0.12810729 -508.01079 0 161700 -508.01079 -508.01079 0.00010174024 0.00062599161 -0.0014690251 0.0011482542 -508.01079 0 161800 -508.01079 -508.01079 4.4055901e-08 6.8472819e-07 -2.9825822e-08 -5.2273466e-07 -508.01079 0 161895 -508.01079 -508.01079 -3.0577722e-09 -5.3780581e-10 1.2883606e-08 -2.1519116e-08 -508.01079 0 Loop time of 1.44516 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.010157328 -508.010788643 -508.010788643 Force two-norm initial, final = 0.379847 2.86195e-11 Force max component initial, final = 0.327725 1.69875e-11 Final line search alpha, max atom move = 1 1.69875e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.265 | 1.265 | 1.265 | 0.0 | 87.53 Neigh | 0.063709 | 0.063709 | 0.063709 | 0.0 | 4.41 Comm | 0.030775 | 0.030775 | 0.030775 | 0.0 | 2.13 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.05 Other | | 0.08482 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 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 : 161895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161895 -507.97724 -507.97724 60.593752 -83.529073 91.702648 173.60768 -507.97724 0 161900 -507.97731 -507.97731 -107.74241 -151.25144 -76.431222 -95.544556 -507.97731 0 162000 -507.97736 -507.97736 -0.13742577 0.92249548 -0.32619271 -1.0085801 -507.97736 0 162100 -507.97736 -507.97736 -0.39210924 -1.0840925 1.5154937 -1.6077289 -507.97736 0 162200 -507.97736 -507.97736 -0.33554278 -0.2108665 0.088518828 -0.88428068 -507.97736 0 162300 -507.97736 -507.97736 0.13831176 0.13518973 0.13714524 0.14260031 -507.97736 0 162400 -507.97736 -507.97736 0.00013637255 -0.0013866013 -0.00068754688 0.0024832658 -507.97736 0 162500 -507.97736 -507.97736 -3.8923187e-05 -1.8862839e-05 -9.2154752e-06 -8.8691247e-05 -507.97736 0 162600 -507.97736 -507.97736 -3.1895456e-07 -1.3657663e-06 8.9700785e-07 -4.8810523e-07 -507.97736 0 162700 -507.97736 -507.97736 -5.5790484e-10 -1.1764414e-08 -1.6131663e-08 2.6222363e-08 -507.97736 0 162800 -507.97736 -507.97736 -2.9771714e-09 -3.8648081e-09 -1.7627157e-09 -3.3039904e-09 -507.97736 0 162900 -507.97736 -507.97736 -7.7924972e-10 4.3738737e-09 1.9295618e-09 -8.6411846e-09 -507.97736 0 162951 -507.97736 -507.97736 -1.003076e-08 -1.2258206e-08 -1.3540378e-08 -4.2936947e-09 -507.97736 0 Loop time of 2.13192 on 1 procs for 1056 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.977238251 -507.977357439 -507.977357439 Force two-norm initial, final = 0.173406 1.48792e-11 Force max component initial, final = 0.137068 1.06909e-11 Final line search alpha, max atom move = 1 1.06909e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9528 | 1.9528 | 1.9528 | 0.0 | 91.60 Neigh | 0.0071301 | 0.0071301 | 0.0071301 | 0.0 | 0.33 Comm | 0.041514 | 0.041514 | 0.041514 | 0.0 | 1.95 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.06 Other | | 0.1291 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162951 -507.9628 -507.9628 -44.157029 -68.425427 -23.127852 -40.917807 -507.9628 0 163000 -507.96283 -507.96283 -6.491851 -7.5112698 -4.5927656 -7.3715176 -507.96283 0 163100 -507.96283 -507.96283 -0.72343667 -2.1199137 -3.28513 3.2347338 -507.96283 0 163200 -507.96283 -507.96283 2.3386919 2.3907833 2.4366036 2.1886888 -507.96283 0 163300 -507.96283 -507.96283 -0.35464279 0.43759698 0.15192794 -1.6534533 -507.96283 0 163400 -507.96283 -507.96283 -0.064774315 -0.057623593 -0.068211365 -0.068487987 -507.96283 0 163500 -507.96283 -507.96283 -0.00016318298 0.0028750705 -0.0041097207 0.00074510126 -507.96283 0 163600 -507.96283 -507.96283 4.4279185e-06 2.2182926e-05 2.6386319e-05 -3.528549e-05 -507.96283 0 163700 -507.96283 -507.96283 -3.4775627e-08 1.9936505e-07 -4.0851179e-08 -2.6284076e-07 -507.96283 0 163753 -507.96283 -507.96283 -5.6878738e-09 -1.7668708e-09 -3.0891996e-08 1.5595246e-08 -507.96283 0 Loop time of 1.59548 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.962795773 -507.962828205 -507.962828205 Force two-norm initial, final = 0.0698665 2.95082e-11 Force max component initial, final = 0.054027 2.43905e-11 Final line search alpha, max atom move = 1 2.43905e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4623 | 1.4623 | 1.4623 | 0.0 | 91.65 Neigh | 0.0054195 | 0.0054195 | 0.0054195 | 0.0 | 0.34 Comm | 0.031297 | 0.031297 | 0.031297 | 0.0 | 1.96 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.05 Other | | 0.09543 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 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 : 163753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163753 -507.96826 -507.96826 -146.42075 -72.438555 -134.772 -232.05171 -507.96826 0 163800 -507.96858 -507.96858 11.336915 8.42109 -4.0609247 29.650581 -507.96858 0 163900 -507.9686 -507.9686 -0.19741995 1.2608014 -0.07922387 -1.7738374 -507.9686 0 164000 -507.9686 -507.9686 1.6717343 -1.2175713 1.2007748 5.0319995 -507.9686 0 164100 -507.9686 -507.9686 0.24171994 0.6167507 -0.13050331 0.23891243 -507.9686 0 164200 -507.9686 -507.9686 -0.0022581122 -0.001976624 -0.002513427 -0.0022842857 -507.9686 0 164300 -507.9686 -507.9686 -6.6427716e-05 -9.4617096e-05 -8.1487747e-05 -2.3178305e-05 -507.9686 0 164400 -507.9686 -507.9686 -1.7615329e-06 -1.6664055e-06 -1.1756291e-06 -2.442564e-06 -507.9686 0 164500 -507.9686 -507.9686 2.6344576e-07 -1.8782723e-07 2.5056447e-07 7.2760004e-07 -507.9686 0 164600 -507.9686 -507.9686 5.4440584e-10 -3.5287741e-09 -6.256829e-10 5.7876745e-09 -507.9686 0 164666 -507.9686 -507.9686 -3.400942e-09 -5.5405124e-09 -8.7754041e-10 -3.7847733e-09 -507.9686 0 Loop time of 1.88905 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.968258124 -507.968600322 -507.968600322 Force two-norm initial, final = 0.232307 1.03934e-11 Force max component initial, final = 0.183216 4.37403e-12 Final line search alpha, max atom move = 1 4.37403e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7052 | 1.7052 | 1.7052 | 0.0 | 90.27 Neigh | 0.033222 | 0.033222 | 0.033222 | 0.0 | 1.76 Comm | 0.03787 | 0.03787 | 0.03787 | 0.0 | 2.00 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.06 Other | | 0.1115 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 164666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164666 -507.99565 -507.99565 -238.9269 -88.124942 -242.40003 -386.25574 -507.99565 0 164700 -507.99651 -507.99651 -5.9101992 -11.90136 22.879367 -28.708604 -507.99651 0 164800 -507.9966 -507.9966 -5.0435307 -2.9498249 4.4180792 -16.598847 -507.9966 0 164900 -507.9966 -507.9966 0.11625383 0.63990139 -1.2437234 0.95258351 -507.9966 0 165000 -507.9966 -507.9966 -0.17813454 -0.012529765 -0.72883992 0.20696608 -507.9966 0 165100 -507.9966 -507.9966 0.023917758 -0.012436428 0.0037131372 0.080476563 -507.9966 0 165200 -507.9966 -507.9966 -7.6699094e-06 7.2903251e-05 0.00015016057 -0.00024607355 -507.9966 0 165300 -507.9966 -507.9966 -5.4143149e-07 -3.195108e-06 -5.645466e-06 7.2162795e-06 -507.9966 0 165400 -507.9966 -507.9966 -6.0701208e-07 1.9442529e-08 -1.0696967e-06 -7.7078209e-07 -507.9966 0 165500 -507.9966 -507.9966 -4.4502342e-09 -5.2366195e-09 -5.3815152e-09 -2.7325679e-09 -507.9966 0 165574 -507.9966 -507.9966 2.0519442e-09 2.3388254e-09 1.9416437e-09 1.8753634e-09 -507.9966 0 Loop time of 1.8807 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.995647084 -507.996604288 -507.996604288 Force two-norm initial, final = 0.38801 3.18455e-12 Force max component initial, final = 0.304924 1.84599e-12 Final line search alpha, max atom move = 1 1.84599e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6934 | 1.6934 | 1.6934 | 0.0 | 90.04 Neigh | 0.037617 | 0.037617 | 0.037617 | 0.0 | 2.00 Comm | 0.037686 | 0.037686 | 0.037686 | 0.0 | 2.00 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.05 Other | | 0.1108 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165574 -508.04467 -508.04467 -261.71371 -6.5615736 -337.88398 -440.69557 -508.04467 0 165600 -508.04586 -508.04586 10.10596 7.1063187 13.587009 9.6245526 -508.04586 0 165700 -508.046 -508.046 -0.1942685 1.1825988 -4.4983265 2.7329222 -508.046 0 165800 -508.046 -508.046 0.27491205 0.19813439 0.24557123 0.38103054 -508.046 0 165900 -508.046 -508.046 -6.8204011e-05 0.0001228211 2.2962005e-05 -0.00035039514 -508.046 0 166000 -508.046 -508.046 -6.9187045e-07 -1.1177286e-06 -2.7669394e-07 -6.8118877e-07 -508.046 0 166100 -508.046 -508.046 2.0176628e-08 -6.9653666e-10 1.8699198e-08 4.2527223e-08 -508.046 0 166104 -508.046 -508.046 9.8864092e-09 -2.5155504e-08 7.8558456e-09 4.6958886e-08 -508.046 0 Loop time of 1.0737 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.044674242 -508.045997879 -508.045997879 Force two-norm initial, final = 0.464857 4.43684e-11 Force max component initial, final = 0.347819 3.70601e-11 Final line search alpha, max atom move = 1 3.70601e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96921 | 0.96921 | 0.96921 | 0.0 | 90.27 Neigh | 0.018901 | 0.018901 | 0.018901 | 0.0 | 1.76 Comm | 0.02172 | 0.02172 | 0.02172 | 0.0 | 2.02 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.05 Other | | 0.06319 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166104 -508.10592 -508.10592 -96.811612 326.34282 -413.98348 -202.79417 -508.10592 0 166200 -508.10646 -508.10646 -30.330382 -23.185386 -27.728109 -40.077652 -508.10646 0 166300 -508.10647 -508.10647 -0.76693267 -1.4971465 -1.4377544 0.63410289 -508.10647 0 166400 -508.10647 -508.10647 -0.44927417 -0.30436782 -0.64811931 -0.39533536 -508.10647 0 166500 -508.10647 -508.10647 -2.0315144 -2.3110756 -2.3424705 -1.4409971 -508.10647 0 166600 -508.10647 -508.10647 0.0015058861 0.0026442615 0.0027197971 -0.00084640022 -508.10647 0 166700 -508.10647 -508.10647 0.00015243833 -0.00058707174 0.00058052185 0.00046386488 -508.10647 0 166771 -508.10647 -508.10647 -6.6125949e-06 4.5790127e-06 1.1854604e-05 -3.6271401e-05 -508.10647 0 Loop time of 1.43415 on 1 procs for 667 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.10592363 -508.106469394 -508.106469394 Force two-norm initial, final = 0.458279 5.78686e-08 Force max component initial, final = 0.326655 2.86199e-08 Final line search alpha, max atom move = 1 2.86199e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2591 | 1.2591 | 1.2591 | 0.0 | 87.79 Neigh | 0.061192 | 0.061192 | 0.061192 | 0.0 | 4.27 Comm | 0.030172 | 0.030172 | 0.030172 | 0.0 | 2.10 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.05 Other | | 0.08277 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166771 -508.16188 -508.16188 44.199251 583.88298 -471.47406 20.188834 -508.16188 0 166800 -508.16208 -508.16208 -0.83384321 -0.81400462 -0.92536288 -0.76216214 -508.16208 0 166900 -508.16208 -508.16208 0.38151629 0.26410263 0.66239764 0.2180486 -508.16208 0 167000 -508.16208 -508.16208 0.36730622 -0.043994232 0.61475913 0.53115375 -508.16208 0 167100 -508.16208 -508.16208 0.036421551 0.041512338 0.01767493 0.050077385 -508.16208 0 167200 -508.16208 -508.16208 0.00029908881 0.00027205891 0.00056042023 6.4787289e-05 -508.16208 0 167300 -508.16208 -508.16208 -0.00020528922 -0.00016045278 -0.00027915826 -0.00017625662 -508.16208 0 167400 -508.16208 -508.16208 4.4179934e-09 1.0519195e-07 7.9334341e-09 -9.9871404e-08 -508.16208 0 167462 -508.16208 -508.16208 -1.1702642e-08 -1.3956813e-08 -1.3455922e-08 -7.6951908e-09 -508.16208 0 Loop time of 1.40384 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.161875803 -508.162078726 -508.162078726 Force two-norm initial, final = 0.594724 2.27302e-11 Force max component initial, final = 0.460672 1.10088e-11 Final line search alpha, max atom move = 1 1.10088e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2888 | 1.2888 | 1.2888 | 0.0 | 91.81 Neigh | 0.0021548 | 0.0021548 | 0.0021548 | 0.0 | 0.15 Comm | 0.027584 | 0.027584 | 0.027584 | 0.0 | 1.96 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.05 Other | | 0.08437 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167462 -508.20267 -508.20267 48.796192 638.87521 -510.34936 17.862721 -508.20267 0 167500 -508.20287 -508.20287 -6.1859268 -4.4702342 -11.672777 -2.4147688 -508.20287 0 167600 -508.20287 -508.20287 3.0581885 5.9334293 1.0242153 2.2169209 -508.20287 0 167700 -508.20287 -508.20287 -0.29291334 -0.48404461 0.65548019 -1.0501756 -508.20287 0 167800 -508.20287 -508.20287 0.082672529 0.025274624 0.17046748 0.052275486 -508.20287 0 167900 -508.20287 -508.20287 -0.0017817638 -0.0017594677 -0.0020024584 -0.0015833652 -508.20287 0 168000 -508.20287 -508.20287 -4.3796352e-07 1.8242558e-05 -5.7813125e-05 3.8256676e-05 -508.20287 0 168100 -508.20287 -508.20287 3.0796313e-08 1.2525561e-08 4.2308303e-08 3.7555076e-08 -508.20287 0 168200 -508.20287 -508.20287 -4.6226826e-09 -5.6871498e-09 -1.2809634e-08 4.6287365e-09 -508.20287 0 168300 -508.20287 -508.20287 -6.1557862e-09 -1.0772891e-08 -2.7025538e-09 -4.9919134e-09 -508.20287 0 168325 -508.20287 -508.20287 -3.9245242e-10 5.6178043e-11 1.0213395e-09 -2.2548748e-09 -508.20287 0 Loop time of 1.82165 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 = -508.202670463 -508.202871272 -508.202871272 Force two-norm initial, final = 0.646827 2.44824e-12 Force max component initial, final = 0.504069 1.77913e-12 Final line search alpha, max atom move = 1 1.77913e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6723 | 1.6723 | 1.6723 | 0.0 | 91.80 Neigh | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.07 Comm | 0.035127 | 0.035127 | 0.035127 | 0.0 | 1.93 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.06 Other | | 0.1117 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168325 -508.2242 -508.2242 -11.875647 598.40095 -532.42243 -101.60546 -508.2242 0 168400 -508.22445 -508.22445 2.856352 3.2783663 -1.9860733 7.2767631 -508.22445 0 168500 -508.22446 -508.22446 -1.9135513 -3.456418 -0.44404377 -1.8401923 -508.22446 0 168600 -508.22446 -508.22446 -1.0412727 -1.6242553 -0.091809643 -1.4077533 -508.22446 0 168700 -508.22446 -508.22446 0.18233713 0.05647645 0.33192018 0.15861476 -508.22446 0 168800 -508.22446 -508.22446 0.00048877484 0.0044493227 -0.00087734926 -0.002105649 -508.22446 0 168900 -508.22446 -508.22446 -4.6531384e-05 -3.635901e-05 0.00056039124 -0.00066362638 -508.22446 0 169000 -508.22446 -508.22446 -8.8989172e-07 -5.9844156e-06 -2.039992e-06 5.3547325e-06 -508.22446 0 169100 -508.22446 -508.22446 -3.8397377e-09 3.1742282e-08 -1.3331079e-08 -2.9930417e-08 -508.22446 0 169200 -508.22446 -508.22446 -1.1105829e-08 5.4672943e-09 1.3996028e-09 -4.0184385e-08 -508.22446 0 169300 -508.22446 -508.22446 6.1560746e-09 4.1279893e-09 7.4430946e-09 6.89714e-09 -508.22446 0 169302 -508.22446 -508.22446 -3.0674447e-09 -3.0272557e-09 -4.1992362e-09 -1.9758422e-09 -508.22446 0 Loop time of 1.97293 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.22420005 -508.224457139 -508.224457139 Force two-norm initial, final = 0.63907 4.75994e-12 Force max component initial, final = 0.472145 3.31406e-12 Final line search alpha, max atom move = 1 3.31406e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8008 | 1.8008 | 1.8008 | 0.0 | 91.27 Neigh | 0.015714 | 0.015714 | 0.015714 | 0.0 | 0.80 Comm | 0.038408 | 0.038408 | 0.038408 | 0.0 | 1.95 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.06 Other | | 0.1167 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37266 ave 37266 max 37266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37266 Ave neighs/atom = 321.259 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 : 169302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169302 -508.22453 -508.22453 -57.74527 544.06695 -537.25573 -180.04702 -508.22453 0 169400 -508.22478 -508.22478 5.2712923 3.9563479 3.4358467 8.4216824 -508.22478 0 169500 -508.22478 -508.22478 -1.432486 -3.7435655 -1.6920812 1.1381888 -508.22478 0 169600 -508.22478 -508.22478 -0.073163263 0.53921602 0.78033204 -1.5390378 -508.22478 0 169700 -508.22478 -508.22478 -0.019578255 -0.20299908 -0.022061856 0.16632618 -508.22478 0 169800 -508.22478 -508.22478 -0.13295618 -0.16926577 -0.14343242 -0.086170359 -508.22478 0 169900 -508.22478 -508.22478 0.030173086 0.084002733 -0.028570001 0.035086525 -508.22478 0 170000 -508.22478 -508.22478 0.00022995514 0.0023520929 -0.0019454785 0.00028325099 -508.22478 0 170100 -508.22478 -508.22478 -2.3564677e-06 1.5568995e-06 2.2852672e-06 -1.091157e-05 -508.22478 0 170200 -508.22478 -508.22478 -9.2766185e-09 -6.7043895e-09 -1.1391369e-08 -9.7340966e-09 -508.22478 0 170230 -508.22478 -508.22478 -7.2054086e-09 -9.0674985e-09 -3.061717e-09 -9.4870102e-09 -508.22478 0 Loop time of 1.91033 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.224525311 -508.224781817 -508.224781817 Force two-norm initial, final = 0.621246 1.19569e-11 Force max component initial, final = 0.429262 7.48534e-12 Final line search alpha, max atom move = 1 7.48534e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7379 | 1.7379 | 1.7379 | 0.0 | 90.98 Neigh | 0.019165 | 0.019165 | 0.019165 | 0.0 | 1.00 Comm | 0.037589 | 0.037589 | 0.037589 | 0.0 | 1.97 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.05 Other | | 0.1144 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170230 -508.20185 -508.20185 -51.95192 495.37966 -522.47494 -128.76048 -508.20185 0 170300 -508.20199 -508.20199 2.5840105 3.0518943 4.8007673 -0.10062998 -508.20199 0 170400 -508.20199 -508.20199 0.00799434 1.4315236 -0.42857511 -0.97896544 -508.20199 0 170500 -508.20199 -508.20199 0.1146762 0.93200823 -0.041602219 -0.54637741 -508.20199 0 170600 -508.20199 -508.20199 -0.054994048 -0.056742786 -0.059602383 -0.048636977 -508.20199 0 170700 -508.20199 -508.20199 -0.013719777 -0.01580211 -0.012154192 -0.01320303 -508.20199 0 170800 -508.20199 -508.20199 -9.4696824e-05 -0.00024357609 0.0001688922 -0.00020940659 -508.20199 0 170900 -508.20199 -508.20199 -2.499393e-05 8.5873089e-06 -4.2771989e-05 -4.079711e-05 -508.20199 0 171000 -508.20199 -508.20199 -2.058305e-10 -1.1842023e-07 8.6177902e-09 1.0918494e-07 -508.20199 0 171100 -508.20199 -508.20199 4.7082071e-09 6.3537758e-09 1.1986776e-08 -4.21593e-09 -508.20199 0 171142 -508.20199 -508.20199 -7.8076931e-09 -7.4026216e-09 -8.6409987e-09 -7.3794589e-09 -508.20199 0 Loop time of 1.85724 on 1 procs for 912 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.20184523 -508.201986285 -508.201986285 Force two-norm initial, final = 0.57732 1.25927e-11 Force max component initial, final = 0.412199 6.81863e-12 Final line search alpha, max atom move = 1 6.81863e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6976 | 1.6976 | 1.6976 | 0.0 | 91.41 Neigh | 0.012167 | 0.012167 | 0.012167 | 0.0 | 0.66 Comm | 0.036066 | 0.036066 | 0.036066 | 0.0 | 1.94 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.05 Other | | 0.1102 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37066 ave 37066 max 37066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37066 Ave neighs/atom = 319.534 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171142 -508.15438 -508.15438 -7.231366 402.50396 -482.0523 57.85424 -508.15438 0 171200 -508.15464 -508.15464 -4.7805041 -2.5610693 -7.0860392 -4.6944037 -508.15464 0 171300 -508.15464 -508.15464 -0.13078044 -0.33393571 0.90968064 -0.96808624 -508.15464 0 171400 -508.15464 -508.15464 -0.87201631 -0.85824879 -1.3075281 -0.45027208 -508.15464 0 171500 -508.15464 -508.15464 -0.11013758 0.063588729 -0.027404267 -0.3665972 -508.15464 0 171600 -508.15464 -508.15464 -0.00011494576 -0.00038075552 0.00026261435 -0.00022669611 -508.15464 0 171700 -508.15464 -508.15464 6.0475314e-06 5.3088166e-06 7.6194277e-06 5.21435e-06 -508.15464 0 171800 -508.15464 -508.15464 -1.6295828e-09 2.1985913e-10 1.5999491e-09 -6.7085564e-09 -508.15464 0 171817 -508.15464 -508.15464 -1.2440254e-08 -1.2839943e-08 -1.3315776e-08 -1.1165042e-08 -508.15464 0 Loop time of 1.37544 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.154377747 -508.154643163 -508.154643163 Force two-norm initial, final = 0.502577 1.73746e-11 Force max component initial, final = 0.380291 1.05074e-11 Final line search alpha, max atom move = 1 1.05074e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2491 | 1.2491 | 1.2491 | 0.0 | 90.81 Neigh | 0.017825 | 0.017825 | 0.017825 | 0.0 | 1.30 Comm | 0.027018 | 0.027018 | 0.027018 | 0.0 | 1.96 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.05 Other | | 0.08058 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37090 ave 37090 max 37090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37090 Ave neighs/atom = 319.741 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171817 -508.08255 -508.08255 53.237722 242.25158 -413.3472 330.80878 -508.08255 0 171900 -508.08353 -508.08353 -2.1651449 -13.804435 -1.9485638 9.2575639 -508.08353 0 172000 -508.08354 -508.08354 -0.30039959 -0.19395885 2.3567072 -3.0639471 -508.08354 0 172100 -508.08354 -508.08354 -1.0732474 -1.5182129 -1.2729678 -0.42856133 -508.08354 0 172200 -508.08354 -508.08354 0.054371103 0.037450894 -0.082783016 0.20844543 -508.08354 0 172300 -508.08354 -508.08354 0.10699749 0.16348993 0.32786919 -0.17036664 -508.08354 0 172400 -508.08354 -508.08354 0.0092081828 0.0092953521 0.015053913 0.0032752828 -508.08354 0 172500 -508.08354 -508.08354 0.0010638905 0.002006067 -0.00080752194 0.0019931265 -508.08354 0 172600 -508.08354 -508.08354 -5.5844202e-08 -2.9953641e-08 -3.3542976e-08 -1.0403599e-07 -508.08354 0 172700 -508.08354 -508.08354 1.2681592e-08 -1.7839175e-08 2.2720098e-08 3.3163852e-08 -508.08354 0 172718 -508.08354 -508.08354 -3.0901387e-09 -4.4017804e-09 -8.2643413e-09 3.3957058e-09 -508.08354 0 Loop time of 1.88367 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.082554314 -508.083538399 -508.083538399 Force two-norm initial, final = 0.481055 9.44734e-12 Force max component initial, final = 0.326095 6.52168e-12 Final line search alpha, max atom move = 1 6.52168e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7073 | 1.7073 | 1.7073 | 0.0 | 90.64 Neigh | 0.026091 | 0.026091 | 0.026091 | 0.0 | 1.39 Comm | 0.03724 | 0.03724 | 0.03724 | 0.0 | 1.98 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.05 Other | | 0.1118 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37118 ave 37118 max 37118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37118 Ave neighs/atom = 319.983 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 : 172718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172718 -507.99012 -507.99012 116.97029 52.378745 -318.67093 617.20307 -507.99012 0 172800 -507.99236 -507.99236 9.4605391 12.934583 29.926612 -14.479578 -507.99236 0 172900 -507.99237 -507.99237 -0.88768302 -0.89831265 -0.37513474 -1.3896017 -507.99237 0 173000 -507.99237 -507.99237 0.033055619 0.02044805 0.1707664 -0.092047596 -507.99237 0 173100 -507.99237 -507.99237 -0.0064236754 -0.16745605 -0.12540773 0.27359275 -507.99237 0 173200 -507.99237 -507.99237 0.00011700904 7.6839709e-05 0.00019457146 7.9615949e-05 -507.99237 0 173300 -507.99237 -507.99237 -1.3689298e-05 -5.8089611e-05 2.3316672e-05 -6.294956e-06 -507.99237 0 173400 -507.99237 -507.99237 2.5458245e-08 3.8574786e-08 1.2366526e-08 2.5433423e-08 -507.99237 0 173439 -507.99237 -507.99237 -4.7782561e-10 6.7517355e-10 -1.8267416e-09 -2.8190878e-10 -507.99237 0 Loop time of 1.54308 on 1 procs for 721 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.990122751 -507.992372225 -507.992372225 Force two-norm initial, final = 0.587574 4.49299e-12 Force max component initial, final = 0.486966 1.44171e-12 Final line search alpha, max atom move = 1 1.44171e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3747 | 1.3747 | 1.3747 | 0.0 | 89.09 Neigh | 0.043612 | 0.043612 | 0.043612 | 0.0 | 2.83 Comm | 0.03169 | 0.03169 | 0.03169 | 0.0 | 2.05 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.05 Other | | 0.09205 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37142 ave 37142 max 37142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37142 Ave neighs/atom = 320.19 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 : 173439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173439 -507.88304 -507.88304 148.9249 -127.10677 -238.60088 812.48234 -507.88304 0 173500 -507.88623 -507.88623 0.27797281 -6.9563318 -3.2057506 10.996001 -507.88623 0 173600 -507.88627 -507.88627 -5.2693989 -4.4875125 -2.3437531 -8.976931 -507.88627 0 173700 -507.88627 -507.88627 1.3593718 5.0425959 2.7786454 -3.743126 -507.88627 0 173800 -507.88627 -507.88627 -8.3613635 2.5080899 -9.0748177 -18.517363 -507.88627 0 173900 -507.88627 -507.88627 -0.18405683 -0.16651653 -0.14474646 -0.24090751 -507.88627 0 174000 -507.88627 -507.88627 -0.0034875284 -0.0051858361 -0.0053760497 9.9300677e-05 -507.88627 0 174100 -507.88627 -507.88627 1.2175977e-06 8.7706703e-05 -0.00014395822 5.990431e-05 -507.88627 0 174119 -507.88627 -507.88627 6.3068053e-06 -1.435739e-05 1.5028514e-05 1.8249293e-05 -507.88627 0 Loop time of 1.46482 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.883038724 -507.886273854 -507.886273854 Force two-norm initial, final = 0.718893 3.04183e-08 Force max component initial, final = 0.641157 1.43991e-08 Final line search alpha, max atom move = 1 1.43991e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2525 | 1.2525 | 1.2525 | 0.0 | 85.51 Neigh | 0.098765 | 0.098765 | 0.098765 | 0.0 | 6.74 Comm | 0.031939 | 0.031939 | 0.031939 | 0.0 | 2.18 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.05 Other | | 0.08071 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37174 ave 37174 max 37174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37174 Ave neighs/atom = 320.466 Neighbor list builds = 132 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174119 -507.76518 -507.76518 128.94899 -287.65697 -209.60404 884.10799 -507.76518 0 174200 -507.76865 -507.76865 16.076436 -19.325942 2.9128871 64.642364 -507.76865 0 174300 -507.76874 -507.76874 12.019886 19.471202 15.704369 0.88408836 -507.76874 0 174400 -507.76875 -507.76875 0.53933954 2.308307 2.1990847 -2.8893731 -507.76875 0 174500 -507.76875 -507.76875 0.85123594 -0.1166327 -0.62045006 3.2907906 -507.76875 0 174600 -507.76875 -507.76875 0.67838718 0.6024565 0.87682366 0.55588138 -507.76875 0 174700 -507.76875 -507.76875 0.0073937197 0.015490368 -0.0078269679 0.014517759 -507.76875 0 174800 -507.76875 -507.76875 4.8093092e-06 -1.6461723e-05 -6.178737e-06 3.7068388e-05 -507.76875 0 174900 -507.76875 -507.76875 9.4359601e-09 -1.5030489e-08 2.4704031e-08 1.8634339e-08 -507.76875 0 174998 -507.76875 -507.76875 4.4306719e-08 4.540886e-08 4.2616111e-08 4.4895187e-08 -507.76875 0 Loop time of 2.05339 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.765176649 -507.768753784 -507.768753784 Force two-norm initial, final = 0.794293 6.09297e-11 Force max component initial, final = 0.697839 3.58557e-11 Final line search alpha, max atom move = 1 3.58557e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6632 | 1.6632 | 1.6632 | 0.0 | 81.00 Neigh | 0.23057 | 0.23057 | 0.23057 | 0.0 | 11.23 Comm | 0.04868 | 0.04868 | 0.04868 | 0.0 | 2.37 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.05 Other | | 0.1097 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 Neighbor list builds = 296 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174998 -507.64094 -507.64094 166.07889 -359.6824 -150.25832 1008.1774 -507.64094 0 175000 -507.64121 -507.64121 223.70408 338.63326 304.70556 27.773434 -507.64121 0 175100 -507.64575 -507.64575 -3.6367989 10.018327 -5.9078538 -15.02087 -507.64575 0 175200 -507.64576 -507.64576 -6.1508509 -6.8983277 -7.7272435 -3.8269816 -507.64576 0 175300 -507.64576 -507.64576 -0.92982694 -1.4969042 -1.1679186 -0.12465799 -507.64576 0 175400 -507.64576 -507.64576 0.014315455 -0.23958135 0.45738725 -0.17485953 -507.64576 0 175500 -507.64576 -507.64576 6.3874504e-05 0.00026752246 0.00011459156 -0.00019049051 -507.64576 0 175600 -507.64576 -507.64576 8.4871555e-06 1.6324893e-05 1.889522e-05 -9.7586464e-06 -507.64576 0 175700 -507.64576 -507.64576 5.9549923e-08 1.6901414e-07 3.7732069e-08 -2.8096437e-08 -507.64576 0 175795 -507.64576 -507.64576 1.6910424e-08 2.8824344e-08 -9.6200708e-09 3.1527e-08 -507.64576 0 Loop time of 1.68986 on 1 procs for 797 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.640939926 -507.645764111 -507.645764111 Force two-norm initial, final = 0.900421 3.47677e-11 Force max component initial, final = 0.795956 2.48877e-11 Final line search alpha, max atom move = 1 2.48877e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5003 | 1.5003 | 1.5003 | 0.0 | 88.78 Neigh | 0.056505 | 0.056505 | 0.056505 | 0.0 | 3.34 Comm | 0.034509 | 0.034509 | 0.034509 | 0.0 | 2.04 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.05 Other | | 0.09746 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175795 -507.52166 -507.52166 196.6094 -409.60473 -94.18903 1093.6219 -507.52166 0 175800 -507.52582 -507.52582 -121.66557 25.588807 -252.56786 -138.01766 -507.52582 0 175900 -507.52768 -507.52768 4.5216656 -9.4347349 21.965428 1.0343033 -507.52768 0 176000 -507.5277 -507.5277 -2.1148131 -3.2296619 -2.8887112 -0.22606613 -507.5277 0 176100 -507.5277 -507.5277 -1.4523458 0.29762412 -1.726451 -2.9282104 -507.5277 0 176200 -507.5277 -507.5277 -0.03577162 -0.094549018 0.01640739 -0.029173233 -507.5277 0 176300 -507.5277 -507.5277 -0.0037856299 -0.0050275345 -0.0056578547 -0.00067150036 -507.5277 0 176400 -507.5277 -507.5277 -0.00032615694 -0.00023389864 -0.00036560165 -0.00037897053 -507.5277 0 176500 -507.5277 -507.5277 -8.5020206e-08 -4.4272449e-07 8.9937379e-07 -7.1170992e-07 -507.5277 0 176600 -507.5277 -507.5277 -6.4942355e-09 -3.3774745e-08 -8.4687045e-09 2.2760743e-08 -507.5277 0 176617 -507.5277 -507.5277 1.3130137e-08 9.1544501e-09 3.762148e-09 2.6473814e-08 -507.5277 0 Loop time of 1.73176 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 = -507.52166467 -507.527701577 -507.527701577 Force two-norm initial, final = 0.978561 2.26174e-11 Force max component initial, final = 0.863697 2.09067e-11 Final line search alpha, max atom move = 1 2.09067e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5354 | 1.5354 | 1.5354 | 0.0 | 88.66 Neigh | 0.058594 | 0.058594 | 0.058594 | 0.0 | 3.38 Comm | 0.036211 | 0.036211 | 0.036211 | 0.0 | 2.09 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.05 Other | | 0.1004 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 176617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176617 -507.41453 -507.41453 88.461629 -547.62331 -107.58787 920.59607 -507.41453 0 176700 -507.41919 -507.41919 -7.4105551 -0.37450676 -12.622002 -9.2351569 -507.41919 0 176800 -507.41922 -507.41922 -1.8952291 -3.5891592 -1.4827804 -0.61374761 -507.41922 0 176900 -507.41922 -507.41922 0.010384848 -0.1391948 0.049769016 0.12058032 -507.41922 0 177000 -507.41922 -507.41922 0.001417054 0.0014732306 0.0020776792 0.00070025224 -507.41922 0 177100 -507.41922 -507.41922 7.1998354e-06 1.4597745e-05 9.4341684e-07 6.0583446e-06 -507.41922 0 177200 -507.41922 -507.41922 7.0020146e-09 2.5457241e-08 -1.0242914e-08 5.7917171e-09 -507.41922 0 177265 -507.41922 -507.41922 3.3716975e-09 7.4996315e-09 1.205352e-08 -9.4380592e-09 -507.41922 0 Loop time of 1.39789 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.414527919 -507.419219898 -507.419219898 Force two-norm initial, final = 0.897625 1.399e-11 Force max component initial, final = 0.727348 9.52529e-12 Final line search alpha, max atom move = 1 9.52529e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2451 | 1.2451 | 1.2451 | 0.0 | 89.07 Neigh | 0.041162 | 0.041162 | 0.041162 | 0.0 | 2.94 Comm | 0.028557 | 0.028557 | 0.028557 | 0.0 | 2.04 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.05 Other | | 0.08221 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 177265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177265 -507.31733 -507.31733 -13.443873 -627.51028 -128.08421 715.26287 -507.31733 0 177300 -507.32035 -507.32035 -109.85131 -93.483094 -18.113984 -217.95685 -507.32035 0 177400 -507.32053 -507.32053 2.7308183 4.4211987 2.1768221 1.594434 -507.32053 0 177480 -507.32054 -507.32054 -0.018227107 -0.24507289 0.092560909 0.097830664 -507.32054 0 Loop time of 0.527097 on 1 procs for 215 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.317330364 -507.320536852 -507.320536852 Force two-norm initial, final = 0.796593 0.000292918 Force max component initial, final = 0.565306 0.000193778 Final line search alpha, max atom move = 1 0.000193778 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43055 | 0.43055 | 0.43055 | 0.0 | 81.68 Neigh | 0.054721 | 0.054721 | 0.054721 | 0.0 | 10.38 Comm | 0.012359 | 0.012359 | 0.012359 | 0.0 | 2.34 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.05 Other | | 0.02914 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177480 -507.2309 -507.2309 -78.063808 -630.47079 -146.82417 543.10353 -507.2309 0 177500 -507.2328 -507.2328 -91.892092 -112.08964 -62.840177 -100.74646 -507.2328 0 177600 -507.23298 -507.23298 8.6910298 7.597628 -12.974317 31.449778 -507.23298 0 177700 -507.233 -507.233 1.696953 1.3397199 2.8242842 0.92685489 -507.233 0 177800 -507.233 -507.233 0.38228474 0.25615637 -0.091372314 0.98207016 -507.233 0 177900 -507.233 -507.233 0.012545774 -0.03184974 0.036233518 0.033253545 -507.233 0 178000 -507.233 -507.233 -0.0010028036 -0.0051995782 -0.0012128509 0.0034040184 -507.233 0 178038 -507.233 -507.233 0.00076811592 -0.00052259229 0.0031736809 -0.00034674086 -507.233 0 Loop time of 1.24566 on 1 procs for 558 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 = -507.230902563 -507.232997739 -507.232997739 Force two-norm initial, final = 0.697104 3.34874e-06 Force max component initial, final = 0.498412 2.50911e-06 Final line search alpha, max atom move = 1 2.50911e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0669 | 1.0669 | 1.0669 | 0.0 | 85.65 Neigh | 0.079263 | 0.079263 | 0.079263 | 0.0 | 6.36 Comm | 0.027632 | 0.027632 | 0.027632 | 0.0 | 2.22 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.05 Other | | 0.07111 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 101 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 : 178038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178038 -507.15757 -507.15757 -95.344324 -549.40622 -149.58891 412.96215 -507.15757 0 178100 -507.15885 -507.15885 27.362828 32.204192 31.110324 18.773969 -507.15885 0 178200 -507.15889 -507.15889 -0.37427386 -0.3388276 -0.29014417 -0.4938498 -507.15889 0 178300 -507.15889 -507.15889 0.061181731 0.12585473 -0.073084103 0.13077457 -507.15889 0 178400 -507.15889 -507.15889 0.00027502204 -0.0036766254 -0.0040799966 0.0085816881 -507.15889 0 178500 -507.15889 -507.15889 8.7325436e-06 1.7113819e-05 1.1783693e-05 -2.6998814e-06 -507.15889 0 178600 -507.15889 -507.15889 -2.4030676e-08 -2.5474814e-08 -1.7304775e-08 -2.931244e-08 -507.15889 0 178695 -507.15889 -507.15889 3.046611e-09 7.3507471e-10 5.1271275e-09 3.2776308e-09 -507.15889 0 Loop time of 1.40777 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.157569997 -507.158891638 -507.158891638 Force two-norm initial, final = 0.578637 5.41745e-12 Force max component initial, final = 0.434402 4.05412e-12 Final line search alpha, max atom move = 1 4.05412e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2193 | 1.2193 | 1.2193 | 0.0 | 86.61 Neigh | 0.077123 | 0.077123 | 0.077123 | 0.0 | 5.48 Comm | 0.030218 | 0.030218 | 0.030218 | 0.0 | 2.15 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.05 Other | | 0.08026 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6129 ave 6129 max 6129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178695 -507.09998 -507.09998 -71.69064 -393.52113 -138.4959 316.94511 -507.09998 0 178700 -507.10055 -507.10055 -47.228793 -233.66546 -27.77872 119.7578 -507.10055 0 178800 -507.10077 -507.10077 0.74186281 0.56380906 0.95167776 0.7101016 -507.10077 0 178900 -507.10077 -507.10077 -0.044412455 -0.22385739 -0.0022676652 0.092887686 -507.10077 0 179000 -507.10077 -507.10077 -0.0011515542 0.00010882457 -0.0035764459 1.2958579e-05 -507.10077 0 179035 -507.10077 -507.10077 0.00024946614 0.00044612295 0.00010063196 0.0002016435 -507.10077 0 Loop time of 0.692125 on 1 procs for 340 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.099979111 -507.100768371 -507.100768371 Force two-norm initial, final = 0.432233 8.36679e-07 Force max component initial, final = 0.311188 3.52857e-07 Final line search alpha, max atom move = 1 3.52857e-07 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61166 | 0.61166 | 0.61166 | 0.0 | 88.37 Neigh | 0.026377 | 0.026377 | 0.026377 | 0.0 | 3.81 Comm | 0.014266 | 0.014266 | 0.014266 | 0.0 | 2.06 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.05 Other | | 0.03939 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179035 -507.06031 -507.06031 -30.278598 -205.11326 -120.49678 234.77425 -507.06031 0 179100 -507.0607 -507.0607 1.159811 -2.8743178 2.0983189 4.2554317 -507.0607 0 179200 -507.06071 -507.06071 -0.71657808 -0.14873034 -1.0205727 -0.9804312 -507.06071 0 179300 -507.06071 -507.06071 -0.8613821 -2.766885 -0.78218562 0.96492436 -507.06071 0 179400 -507.06071 -507.06071 0.25604781 0.27726971 0.19200228 0.29887145 -507.06071 0 179500 -507.06071 -507.06071 0.0023603914 0.021257504 -0.0052859558 -0.0088903736 -507.06071 0 179600 -507.06071 -507.06071 0.00074628603 0.0011862396 0.00051549688 0.00053712159 -507.06071 0 179700 -507.06071 -507.06071 9.7152036e-08 1.6312243e-07 -1.8731373e-07 3.1564741e-07 -507.06071 0 179800 -507.06071 -507.06071 -9.7272221e-08 -3.3189038e-07 -3.345431e-07 3.7461682e-07 -507.06071 0 179900 -507.06071 -507.06071 1.8376518e-08 2.2595222e-08 7.477118e-09 2.5057215e-08 -507.06071 0 180000 -507.06071 -507.06071 3.7707939e-10 -1.7124879e-09 -3.1039144e-10 3.1541175e-09 -507.06071 0 180093 -507.06071 -507.06071 8.7956925e-10 1.0664874e-09 1.043679e-09 5.2854142e-10 -507.06071 0 Loop time of 2.19312 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.060305334 -507.06071133 -507.06071133 Force two-norm initial, final = 0.278291 1.75826e-12 Force max component initial, final = 0.185675 8.43561e-13 Final line search alpha, max atom move = 1 8.43561e-13 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9886 | 1.9886 | 1.9886 | 0.0 | 90.67 Neigh | 0.027526 | 0.027526 | 0.027526 | 0.0 | 1.26 Comm | 0.043798 | 0.043798 | 0.043798 | 0.0 | 2.00 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.05 Other | | 0.1318 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180093 -507.0393 -507.0393 -2.0683907 -61.879487 -87.897306 143.57162 -507.0393 0 180100 -507.0394 -507.0394 100.47166 126.49176 103.04085 71.882367 -507.0394 0 180200 -507.03943 -507.03943 0.15713788 0.22342099 0.14527949 0.10271318 -507.03943 0 180300 -507.03943 -507.03943 0.0028127898 0.0034964031 0.0049114759 3.0490319e-05 -507.03943 0 180400 -507.03943 -507.03943 2.5106592e-05 2.5241002e-05 2.4788879e-05 2.5289895e-05 -507.03943 0 180500 -507.03943 -507.03943 5.3465971e-06 7.116273e-06 5.404875e-06 3.5186433e-06 -507.03943 0 180600 -507.03943 -507.03943 2.1223135e-08 1.6388609e-08 3.2055528e-08 1.5225267e-08 -507.03943 0 180700 -507.03943 -507.03943 -1.942406e-09 -3.5091117e-11 -3.6558963e-09 -2.1362305e-09 -507.03943 0 180755 -507.03943 -507.03943 4.422474e-10 1.6791923e-09 1.2883278e-09 -1.6407779e-09 -507.03943 0 Loop time of 1.35243 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.039295403 -507.039427777 -507.039427777 Force two-norm initial, final = 0.149788 2.60871e-12 Force max component initial, final = 0.113558 1.32824e-12 Final line search alpha, max atom move = 1 1.32824e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2184 | 1.2184 | 1.2184 | 0.0 | 90.09 Neigh | 0.025065 | 0.025065 | 0.025065 | 0.0 | 1.85 Comm | 0.027082 | 0.027082 | 0.027082 | 0.0 | 2.00 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.05 Other | | 0.08105 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180755 -507.03608 -507.03608 13.469739 38.035569 -38.920441 41.294089 -507.03608 0 180800 -507.03609 -507.03609 0.57698569 -0.37992793 1.5346627 0.57622228 -507.03609 0 180900 -507.03609 -507.03609 0.36047348 0.70759217 -0.053852663 0.42768094 -507.03609 0 181000 -507.03609 -507.03609 0.067792611 0.03536108 0.10295281 0.065063939 -507.03609 0 181100 -507.03609 -507.03609 0.0261479 0.027636947 0.029009621 0.021797133 -507.03609 0 181200 -507.03609 -507.03609 -1.7767247e-06 -0.0010277597 0.00034564021 0.00067678934 -507.03609 0 181214 -507.03609 -507.03609 -4.8704662e-07 4.7959025e-06 2.9002439e-06 -9.1572862e-06 -507.03609 0 Loop time of 0.920847 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.036084712 -507.036093539 -507.036093539 Force two-norm initial, final = 0.0552497 1.25329e-07 Force max component initial, final = 0.0326638 3.02883e-08 Final line search alpha, max atom move = 1 3.02883e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84294 | 0.84294 | 0.84294 | 0.0 | 91.54 Neigh | 0.0039771 | 0.0039771 | 0.0039771 | 0.0 | 0.43 Comm | 0.017971 | 0.017971 | 0.017971 | 0.0 | 1.95 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.05 Other | | 0.05536 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 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 : 181214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181214 -507.05102 -507.05102 24.886782 135.64302 11.576723 -72.559397 -507.05102 0 181300 -507.05109 -507.05109 -0.27219971 0.32518014 -0.71952414 -0.42225514 -507.05109 0 181400 -507.05109 -507.05109 0.037270111 0.019379874 0.043770465 0.048659994 -507.05109 0 181500 -507.05109 -507.05109 -0.010371581 -0.0021859058 -0.020898947 -0.0080298916 -507.05109 0 181600 -507.05109 -507.05109 4.8571061e-05 3.4965409e-05 6.2843398e-05 4.7904377e-05 -507.05109 0 181700 -507.05109 -507.05109 6.1092583e-09 -4.0805319e-09 2.2604923e-08 -1.9661634e-10 -507.05109 0 181789 -507.05109 -507.05109 -4.5578445e-10 5.2191033e-10 -1.705671e-09 -1.8359264e-10 -507.05109 0 Loop time of 1.19352 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.051024451 -507.051091364 -507.051091364 Force two-norm initial, final = 0.127358 2.23503e-12 Force max component initial, final = 0.107297 1.34922e-12 Final line search alpha, max atom move = 1 1.34922e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.086 | 1.086 | 1.086 | 0.0 | 90.99 Neigh | 0.010295 | 0.010295 | 0.010295 | 0.0 | 0.86 Comm | 0.02378 | 0.02378 | 0.02378 | 0.0 | 1.99 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.05 Other | | 0.07271 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181789 -507.08614 -507.08614 25.840075 234.63661 48.097894 -205.21428 -507.08614 0 181800 -507.08641 -507.08641 24.625725 14.646486 -20.062685 79.293373 -507.08641 0 181900 -507.08647 -507.08647 -0.66502113 -0.89151524 -0.32766303 -0.77588511 -507.08647 0 182000 -507.08647 -507.08647 -0.11450244 0.12440711 -0.032916897 -0.43499753 -507.08647 0 182100 -507.08647 -507.08647 -0.020516524 0.035659981 0.0024323466 -0.0996419 -507.08647 0 182200 -507.08647 -507.08647 7.4373925e-05 0.0031309981 0.00070171263 -0.003609589 -507.08647 0 182300 -507.08647 -507.08647 1.8501811e-07 -1.2147559e-06 1.3910835e-05 -1.2141025e-05 -507.08647 0 182400 -507.08647 -507.08647 4.3829774e-08 7.2783398e-08 2.4246097e-08 3.4459827e-08 -507.08647 0 182454 -507.08647 -507.08647 -6.1485128e-09 -3.7559174e-09 -1.5740621e-08 1.0509998e-09 -507.08647 0 Loop time of 1.43512 on 1 procs for 665 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.08613816 -507.086470327 -507.086470327 Force two-norm initial, final = 0.261138 1.28784e-11 Force max component initial, final = 0.185597 1.24501e-11 Final line search alpha, max atom move = 1 1.24501e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2775 | 1.2775 | 1.2775 | 0.0 | 89.02 Neigh | 0.040059 | 0.040059 | 0.040059 | 0.0 | 2.79 Comm | 0.029849 | 0.029849 | 0.029849 | 0.0 | 2.08 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.05 Other | | 0.08682 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 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 : 182454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182454 -507.14216 -507.14216 39.870714 381.85958 70.98604 -333.23347 -507.14216 0 182500 -507.14289 -507.14289 -6.5077024 -51.600072 9.5884766 22.488488 -507.14289 0 182600 -507.14293 -507.14293 0.89715483 0.96810965 0.67567129 1.0476836 -507.14293 0 182700 -507.14293 -507.14293 0.2575063 0.64450011 0.060502571 0.067516208 -507.14293 0 182800 -507.14293 -507.14293 0.22297237 0.28659847 0.56571493 -0.18339629 -507.14293 0 182900 -507.14293 -507.14293 0.00028174947 0.0076863845 0.0021630747 -0.0090042108 -507.14293 0 183000 -507.14293 -507.14293 4.7999668e-05 8.8379672e-05 -6.0969628e-06 6.1716294e-05 -507.14293 0 183100 -507.14293 -507.14293 -5.3742464e-09 1.5427623e-07 -2.2777979e-07 5.738082e-08 -507.14293 0 183200 -507.14293 -507.14293 -6.8200258e-08 -6.6792904e-08 -9.9159237e-08 -3.8648631e-08 -507.14293 0 183231 -507.14293 -507.14293 4.2399845e-09 3.8960432e-09 4.988091e-09 3.8358195e-09 -507.14293 0 Loop time of 1.59665 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.142164929 -507.142930671 -507.142930671 Force two-norm initial, final = 0.420776 9.5948e-12 Force max component initial, final = 0.302021 3.94489e-12 Final line search alpha, max atom move = 1 3.94489e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4325 | 1.4325 | 1.4325 | 0.0 | 89.72 Neigh | 0.034373 | 0.034373 | 0.034373 | 0.0 | 2.15 Comm | 0.032821 | 0.032821 | 0.032821 | 0.0 | 2.06 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.06 Other | | 0.09587 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 183231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183231 -507.2179 -507.2179 50.207251 518.42381 89.583937 -457.386 -507.2179 0 183300 -507.21923 -507.21923 -55.522971 -47.347242 -27.18813 -92.033542 -507.21923 0 183400 -507.21925 -507.21925 0.12187515 1.4254146 0.70416635 -1.7639554 -507.21925 0 183500 -507.21925 -507.21925 -0.49956609 0.90604576 -1.855551 -0.54919308 -507.21925 0 183600 -507.21925 -507.21925 0.0068640525 -0.1026263 -0.13320997 0.25642843 -507.21925 0 183700 -507.21925 -507.21925 -0.00099190466 -0.00016485744 0.00063654807 -0.0034474046 -507.21925 0 183800 -507.21925 -507.21925 -5.7374935e-06 -1.733649e-07 -6.97434e-06 -1.0064776e-05 -507.21925 0 183900 -507.21925 -507.21925 -4.1087994e-09 -3.3802507e-09 9.8646939e-09 -1.8810841e-08 -507.21925 0 184000 -507.21925 -507.21925 2.8730861e-09 3.9936804e-09 1.2788937e-09 3.3466842e-09 -507.21925 0 184049 -507.21925 -507.21925 6.7068181e-09 5.6474452e-09 5.0373397e-09 9.4356693e-09 -507.21925 0 Loop time of 1.62206 on 1 procs for 818 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.217900499 -507.219246473 -507.219246473 Force two-norm initial, final = 0.571721 9.73181e-12 Force max component initial, final = 0.409977 7.46229e-12 Final line search alpha, max atom move = 1 7.46229e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4631 | 1.4631 | 1.4631 | 0.0 | 90.20 Neigh | 0.029249 | 0.029249 | 0.029249 | 0.0 | 1.80 Comm | 0.032724 | 0.032724 | 0.032724 | 0.0 | 2.02 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.05 Other | | 0.09596 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 184049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184049 -507.31108 -507.31108 37.178039 603.51275 97.43183 -589.41046 -507.31108 0 184100 -507.3131 -507.3131 -80.921397 -75.182265 -129.67658 -37.905344 -507.3131 0 184200 -507.31319 -507.31319 3.2571292 2.8113387 3.7986456 3.1614034 -507.31319 0 184300 -507.3132 -507.3132 -0.61551099 -3.2151269 -0.88015013 2.248744 -507.3132 0 184400 -507.3132 -507.3132 0.53106552 0.39558069 0.43055182 0.76706405 -507.3132 0 184500 -507.3132 -507.3132 0.14639905 0.16924112 0.023017355 0.24693867 -507.3132 0 184600 -507.3132 -507.3132 -0.013367214 -0.011460635 -0.02344387 -0.0051971362 -507.3132 0 184655 -507.3132 -507.3132 0.0043442548 0.0055216461 0.0030437523 0.0044673659 -507.3132 0 Loop time of 1.27223 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.311079557 -507.313195491 -507.313195491 Force two-norm initial, final = 0.697525 6.35446e-06 Force max component initial, final = 0.477188 4.36426e-06 Final line search alpha, max atom move = 1 4.36426e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1157 | 1.1157 | 1.1157 | 0.0 | 87.69 Neigh | 0.053921 | 0.053921 | 0.053921 | 0.0 | 4.24 Comm | 0.027329 | 0.027329 | 0.027329 | 0.0 | 2.15 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.05 Other | | 0.07453 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 184655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184655 -507.41931 -507.41931 -13.351151 622.41112 88.891247 -751.35582 -507.41931 0 184700 -507.42241 -507.42241 -3.175763 -1.3722641 -31.311351 23.156326 -507.42241 0 184800 -507.42251 -507.42251 3.5227597 2.5165134 4.7866427 3.2651229 -507.42251 0 184900 -507.42251 -507.42251 0.44441451 1.0935181 0.16728546 0.072439937 -507.42251 0 185000 -507.42251 -507.42251 0.11213869 0.68344534 0.21672605 -0.56375531 -507.42251 0 185100 -507.42251 -507.42251 -0.0075425535 -0.01146864 -0.0020001894 -0.0091588307 -507.42251 0 185200 -507.42251 -507.42251 -0.00029899765 -0.00061406408 -0.00029480664 1.1877767e-05 -507.42251 0 185300 -507.42251 -507.42251 -1.8627481e-07 -5.4171001e-07 -5.3576665e-07 5.1865222e-07 -507.42251 0 185390 -507.42251 -507.42251 -2.6297356e-09 -1.1385497e-08 -1.6966939e-09 5.1929843e-09 -507.42251 0 Loop time of 1.6304 on 1 procs for 735 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 = -507.419314979 -507.422510699 -507.422510699 Force two-norm initial, final = 0.807666 1.08237e-11 Force max component initial, final = 0.593966 8.99655e-12 Final line search alpha, max atom move = 1 8.99655e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4486 | 1.4486 | 1.4486 | 0.0 | 88.85 Neigh | 0.045982 | 0.045982 | 0.045982 | 0.0 | 2.82 Comm | 0.034312 | 0.034312 | 0.034312 | 0.0 | 2.10 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.05 Other | | 0.1005 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185390 -507.54126 -507.54126 -109.53694 571.85013 72.516549 -972.97748 -507.54126 0 185400 -507.54483 -507.54483 -628.29981 -998.81487 -545.71174 -340.37282 -507.54483 0 185500 -507.54604 -507.54604 10.27131 -10.911865 25.471516 16.254278 -507.54604 0 185600 -507.54604 -507.54604 -1.6244665 2.9019068 -3.3101451 -4.4651614 -507.54604 0 185700 -507.54605 -507.54605 -0.020470807 -0.12981574 1.3927844 -1.3243811 -507.54605 0 185800 -507.54605 -507.54605 -0.18541753 0.16354613 -0.27444122 -0.44535751 -507.54605 0 185850 -507.54605 -507.54605 -0.015342933 -0.033334705 -0.012532601 -0.00016149302 -507.54605 0 Loop time of 1.09253 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.541259547 -507.546046137 -507.546046137 Force two-norm initial, final = 0.934434 3.039e-05 Force max component initial, final = 0.768966 2.63314e-05 Final line search alpha, max atom move = 1 2.63314e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95072 | 0.95072 | 0.95072 | 0.0 | 87.02 Neigh | 0.050192 | 0.050192 | 0.050192 | 0.0 | 4.59 Comm | 0.023744 | 0.023744 | 0.023744 | 0.0 | 2.17 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.05 Other | | 0.06717 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185850 -507.67742 -507.67742 -235.55856 447.77918 50.682558 -1205.1374 -507.67742 0 185900 -507.68366 -507.68366 62.399104 6.4008335 134.27662 46.519854 -507.68366 0 186000 -507.68391 -507.68391 1.0611029 0.82794226 1.4592901 0.89607645 -507.68391 0 186100 -507.68391 -507.68391 0.079634526 -0.02211127 0.69533859 -0.43432374 -507.68391 0 186200 -507.68391 -507.68391 0.16491368 0.53870957 -0.1415948 0.097626284 -507.68391 0 186300 -507.68391 -507.68391 0.0098777392 0.15123201 -0.028079233 -0.093519555 -507.68391 0 186400 -507.68391 -507.68391 0.03413558 0.041716386 -0.010545232 0.071235584 -507.68391 0 186500 -507.68391 -507.68391 5.6607993e-05 -0.0012338878 0.0011617782 0.00024193356 -507.68391 0 186600 -507.68391 -507.68391 -4.980137e-08 1.4910814e-06 -1.5350207e-06 -1.0546481e-07 -507.68391 0 186700 -507.68391 -507.68391 -8.9897964e-09 -7.9251912e-09 -9.307415e-09 -9.7367831e-09 -507.68391 0 186781 -507.68391 -507.68391 8.386553e-11 -2.0568679e-10 1.0398443e-09 -5.8256089e-10 -507.68391 0 Loop time of 2.10593 on 1 procs for 931 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.677424263 -507.683914089 -507.683914089 Force two-norm initial, final = 1.06423 1.81153e-12 Force max component initial, final = 0.952119 8.21255e-13 Final line search alpha, max atom move = 1 8.21255e-13 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8622 | 1.8622 | 1.8622 | 0.0 | 88.43 Neigh | 0.065423 | 0.065423 | 0.065423 | 0.0 | 3.11 Comm | 0.044879 | 0.044879 | 0.044879 | 0.0 | 2.13 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.05 Other | | 0.1321 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186781 -507.826 -507.826 -252.29601 379.97769 73.641809 -1210.5075 -507.826 0 186800 -507.83095 -507.83095 -19.137437 -9.181409 -7.7899213 -40.440982 -507.83095 0 186900 -507.83169 -507.83169 -8.3726328 -5.0650891 -0.99625726 -19.056552 -507.83169 0 187000 -507.83169 -507.83169 0.37099575 1.4834815 3.4233881 -3.7938823 -507.83169 0 187100 -507.8317 -507.8317 -1.4578994 -2.3179354 -1.6175039 -0.43825906 -507.8317 0 187200 -507.8317 -507.8317 0.13242025 0.55778066 0.13161307 -0.29213298 -507.8317 0 187300 -507.8317 -507.8317 0.019425876 0.020210559 0.010128622 0.027938448 -507.8317 0 187400 -507.8317 -507.8317 -0.00026883227 -0.00079131206 -0.00062090762 0.00060572287 -507.8317 0 187500 -507.8317 -507.8317 -0.0016460582 -0.0010582774 -0.0016466667 -0.0022332303 -507.8317 0 187600 -507.8317 -507.8317 3.0103641e-07 3.2711023e-07 2.4938779e-07 3.2661121e-07 -507.8317 0 187661 -507.8317 -507.8317 1.3133806e-08 1.0329996e-08 8.5906915e-09 2.0480731e-08 -507.8317 0 Loop time of 1.9919 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 = -507.826001139 -507.831695929 -507.831695929 Force two-norm initial, final = 1.05043 2.70043e-11 Force max component initial, final = 0.955968 1.61764e-11 Final line search alpha, max atom move = 1 1.61764e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7665 | 1.7665 | 1.7665 | 0.0 | 88.68 Neigh | 0.05751 | 0.05751 | 0.05751 | 0.0 | 2.89 Comm | 0.042022 | 0.042022 | 0.042022 | 0.0 | 2.11 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.05 Other | | 0.1246 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187661 -507.97329 -507.97329 -194.03532 337.76323 136.82658 -1056.6958 -507.97329 0 187700 -507.97705 -507.97705 -18.591114 -79.737697 5.6352094 18.329145 -507.97705 0 187800 -507.97723 -507.97723 -8.1726684 -5.8058158 -9.6739696 -9.0382199 -507.97723 0 187900 -507.97723 -507.97723 0.36601697 3.5797596 -1.7239813 -0.75772738 -507.97723 0 188000 -507.97723 -507.97723 0.35295779 0.66205368 0.057185774 0.33963392 -507.97723 0 188100 -507.97723 -507.97723 -0.0054080029 -0.010730787 -0.0031313696 -0.0023618525 -507.97723 0 188200 -507.97723 -507.97723 -0.0012834841 -0.0017720982 -0.00085459326 -0.0012237609 -507.97723 0 188300 -507.97723 -507.97723 -3.942032e-06 -2.9664121e-06 -2.3162879e-05 1.4303195e-05 -507.97723 0 188400 -507.97723 -507.97723 -2.3310881e-08 1.3190674e-07 -1.8546294e-07 -1.6376447e-08 -507.97723 0 188500 -507.97723 -507.97723 1.0908887e-09 -7.2626282e-09 -1.2916256e-09 1.182692e-08 -507.97723 0 188536 -507.97723 -507.97723 -1.418651e-09 -7.505404e-10 -1.1955417e-09 -2.3098709e-09 -507.97723 0 Loop time of 1.96534 on 1 procs for 875 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.973291109 -507.977229213 -507.977229213 Force two-norm initial, final = 0.921758 5.2109e-12 Force max component initial, final = 0.834236 1.82391e-12 Final line search alpha, max atom move = 1 1.82391e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7387 | 1.7387 | 1.7387 | 0.0 | 88.47 Neigh | 0.061928 | 0.061928 | 0.061928 | 0.0 | 3.15 Comm | 0.04161 | 0.04161 | 0.04161 | 0.0 | 2.12 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.05 Other | | 0.1218 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 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 : 188536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188536 -508.10877 -508.10877 -248.4398 143.80199 153.09896 -1042.2204 -508.10877 0 188600 -508.11222 -508.11222 -52.483016 -76.470609 -92.884547 11.906109 -508.11222 0 188700 -508.11237 -508.11237 7.9613167 11.574079 11.029851 1.2800196 -508.11237 0 188800 -508.11238 -508.11238 -5.9128551 -8.8689281 -8.1796117 -0.69002545 -508.11238 0 188900 -508.11238 -508.11238 -2.2188262 -0.057874078 -3.1649292 -3.4336753 -508.11238 0 189000 -508.11238 -508.11238 0.064300093 0.97792315 0.1854389 -0.97046177 -508.11238 0 189100 -508.11238 -508.11238 -0.007892289 0.056260592 -0.32856041 0.24862296 -508.11238 0 189200 -508.11238 -508.11238 0.037861518 -0.18131774 0.029382136 0.26552016 -508.11238 0 189300 -508.11238 -508.11238 -0.00016630541 -0.0011333171 0.0011911362 -0.00055673533 -508.11238 0 189400 -508.11238 -508.11238 -2.0343562e-06 -1.5582945e-06 -1.6340573e-06 -2.9107168e-06 -508.11238 0 189500 -508.11238 -508.11238 7.3870833e-09 1.0944135e-08 7.7805295e-09 3.4365851e-09 -508.11238 0 189548 -508.11238 -508.11238 -3.9824436e-09 -3.813433e-09 -4.0679356e-11 -8.0932184e-09 -508.11238 0 Loop time of 2.48024 on 1 procs for 1012 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.108771573 -508.112379934 -508.112379934 Force two-norm initial, final = 0.876488 9.13698e-12 Force max component initial, final = 0.822639 6.38904e-12 Final line search alpha, max atom move = 1 6.38904e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0464 | 2.0464 | 2.0464 | 0.0 | 82.51 Neigh | 0.2284 | 0.2284 | 0.2284 | 0.0 | 9.21 Comm | 0.058577 | 0.058577 | 0.058577 | 0.0 | 2.36 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.05 Other | | 0.1454 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 Neighbor list builds = 272 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189548 -508.22994 -508.22994 -321.77245 -125.27292 189.11357 -1029.158 -508.22994 0 189600 -508.23303 -508.23303 -10.050394 -45.055473 -14.135407 29.039699 -508.23303 0 189700 -508.23316 -508.23316 -11.736869 -4.3111262 -18.358684 -12.540795 -508.23316 0 189800 -508.23317 -508.23317 -0.34874828 -0.37712267 -1.0909101 0.42178793 -508.23317 0 189900 -508.23317 -508.23317 -0.0023638359 0.0023690207 -0.0031255926 -0.0063349359 -508.23317 0 190000 -508.23317 -508.23317 -9.2953258e-05 -6.7190819e-05 -0.00012097 -9.0698958e-05 -508.23317 0 190100 -508.23317 -508.23317 -3.3637381e-07 -5.0615701e-07 -3.065746e-07 -1.9638982e-07 -508.23317 0 190200 -508.23317 -508.23317 1.9324517e-08 1.9258639e-08 3.6824376e-08 1.8905357e-09 -508.23317 0 190267 -508.23317 -508.23317 1.287406e-09 1.9605701e-09 -1.5467103e-09 3.4483581e-09 -508.23317 0 Loop time of 1.60417 on 1 procs for 719 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.229944362 -508.233166496 -508.233166496 Force two-norm initial, final = 0.864922 5.67783e-12 Force max component initial, final = 0.812155 2.72155e-12 Final line search alpha, max atom move = 1 2.72155e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4127 | 1.4127 | 1.4127 | 0.0 | 88.07 Neigh | 0.056416 | 0.056416 | 0.056416 | 0.0 | 3.52 Comm | 0.03429 | 0.03429 | 0.03429 | 0.0 | 2.14 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.05 Other | | 0.0997 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37258 ave 37258 max 37258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37258 Ave neighs/atom = 321.19 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 : 190267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190267 -508.33155 -508.33155 -313.25934 -371.52096 285.13104 -853.3881 -508.33155 0 190300 -508.33346 -508.33346 -32.261202 7.7161026 -115.93354 11.433837 -508.33346 0 190400 -508.33357 -508.33357 -13.650364 -18.61704 -16.318694 -6.0153578 -508.33357 0 190500 -508.33358 -508.33358 1.4181655 1.4450106 -0.22544393 3.0349299 -508.33358 0 190600 -508.33358 -508.33358 0.88787224 0.89518614 1.8152879 -0.046857346 -508.33358 0 190700 -508.33358 -508.33358 -0.08675633 -0.074740007 -0.06591395 -0.11961503 -508.33358 0 190800 -508.33358 -508.33358 -5.8541044e-05 -6.1825653e-05 -6.0508086e-05 -5.3289392e-05 -508.33358 0 190900 -508.33358 -508.33358 9.3533827e-08 9.736675e-06 6.967104e-06 -1.6423177e-05 -508.33358 0 191000 -508.33358 -508.33358 1.4214564e-07 2.1979222e-07 5.4616069e-08 1.5202864e-07 -508.33358 0 191100 -508.33358 -508.33358 -1.7163652e-09 4.5353857e-09 -8.8806636e-09 -8.0381767e-10 -508.33358 0 191151 -508.33358 -508.33358 -8.0211295e-10 -1.364567e-09 -1.3680393e-09 3.262674e-10 -508.33358 0 Loop time of 1.98006 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 = -508.331546642 -508.333575662 -508.333575662 Force two-norm initial, final = 0.790152 2.28435e-12 Force max component initial, final = 0.673294 1.07892e-12 Final line search alpha, max atom move = 1 1.07892e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7636 | 1.7636 | 1.7636 | 0.0 | 89.07 Neigh | 0.050112 | 0.050112 | 0.050112 | 0.0 | 2.53 Comm | 0.04143 | 0.04143 | 0.04143 | 0.0 | 2.09 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.06 Other | | 0.1235 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191151 -508.40605 -508.40605 -241.57221 -538.4805 378.73152 -564.96765 -508.40605 0 191200 -508.40692 -508.40692 -9.8445201 -17.418255 -10.896168 -1.2191377 -508.40692 0 191300 -508.40694 -508.40694 -2.6306929 -1.2929702 -8.3951124 1.7960039 -508.40694 0 191400 -508.40694 -508.40694 0.042435623 -0.10708051 0.45790822 -0.22352084 -508.40694 0 191500 -508.40694 -508.40694 -0.054563465 -0.18630801 -0.22916815 0.25178576 -508.40694 0 191600 -508.40694 -508.40694 -0.00019180205 -0.0052488903 0.0038770106 0.00079647357 -508.40694 0 191700 -508.40694 -508.40694 -5.6332548e-05 -3.2785372e-05 -2.42395e-05 -0.00011197277 -508.40694 0 191800 -508.40694 -508.40694 -1.3806134e-07 1.5558004e-06 7.9784004e-07 -2.7678245e-06 -508.40694 0 191900 -508.40694 -508.40694 2.8411739e-08 5.0379539e-08 -1.1567537e-08 4.6423215e-08 -508.40694 0 191919 -508.40694 -508.40694 -6.6113343e-09 -9.8108014e-09 -7.9922609e-09 -2.0309405e-09 -508.40694 0 Loop time of 1.69496 on 1 procs for 768 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.406054332 -508.406940204 -508.406940204 Force two-norm initial, final = 0.694005 1.27705e-11 Force max component initial, final = 0.445653 7.73946e-12 Final line search alpha, max atom move = 1 7.73946e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5091 | 1.5091 | 1.5091 | 0.0 | 89.04 Neigh | 0.043701 | 0.043701 | 0.043701 | 0.0 | 2.58 Comm | 0.03545 | 0.03545 | 0.03545 | 0.0 | 2.09 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.05 Other | | 0.1056 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191919 -508.44844 -508.44844 -117.43785 -586.57343 451.81488 -217.55501 -508.44844 0 192000 -508.44866 -508.44866 -8.3903282 -14.648332 1.5048932 -12.027546 -508.44866 0 192100 -508.44867 -508.44867 3.1577431 4.7434928 1.5393147 3.1904218 -508.44867 0 192200 -508.44867 -508.44867 -0.59903965 -1.9109795 -3.4570939 3.5709544 -508.44867 0 192300 -508.44867 -508.44867 -0.21596802 0.08222026 -0.86808014 0.13795581 -508.44867 0 192400 -508.44867 -508.44867 0.11311896 0.14993064 0.1098939 0.079532354 -508.44867 0 192500 -508.44867 -508.44867 -0.00090542337 -0.0035428757 0.002945759 -0.0021191534 -508.44867 0 192600 -508.44867 -508.44867 -0.0001442097 0.00089713167 -0.0020604023 0.00073064156 -508.44867 0 192700 -508.44867 -508.44867 -4.6110493e-07 -1.4460297e-06 4.3777067e-07 -3.7505578e-07 -508.44867 0 192800 -508.44867 -508.44867 1.7596925e-08 -4.6174958e-09 3.5982806e-08 2.1425464e-08 -508.44867 0 192832 -508.44867 -508.44867 -7.3625296e-09 -1.6793449e-08 8.3936607e-10 -6.1335055e-09 -508.44867 0 Loop time of 2.0571 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.448435412 -508.448667697 -508.448667697 Force two-norm initial, final = 0.610104 1.84262e-11 Force max component initial, final = 0.462631 1.32477e-11 Final line search alpha, max atom move = 1 1.32477e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8542 | 1.8542 | 1.8542 | 0.0 | 90.14 Neigh | 0.028767 | 0.028767 | 0.028767 | 0.0 | 1.40 Comm | 0.042046 | 0.042046 | 0.042046 | 0.0 | 2.04 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.05 Other | | 0.1308 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192832 -508.45752 -508.45752 23.960409 -535.47855 500.35177 107.00801 -508.45752 0 192900 -508.45769 -508.45769 -7.0946706 -11.066636 -8.9446817 -1.2726945 -508.45769 0 193000 -508.4577 -508.4577 0.67538603 0.72661046 0.79024874 0.50929888 -508.4577 0 193100 -508.4577 -508.4577 -0.032958085 -0.050276356 -0.072111399 0.0235135 -508.4577 0 193200 -508.4577 -508.4577 1.2906734e-05 0.00053031132 0.00031621488 -0.000807806 -508.4577 0 193300 -508.4577 -508.4577 4.6612786e-07 -3.2067005e-05 2.884015e-05 4.625238e-06 -508.4577 0 193400 -508.4577 -508.4577 -3.12487e-08 -3.9034682e-08 -3.1948602e-08 -2.2762818e-08 -508.4577 0 193429 -508.4577 -508.4577 -2.8099835e-09 -9.1506252e-09 5.8000926e-09 -5.0794177e-09 -508.4577 0 Loop time of 1.32178 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.457515859 -508.457696888 -508.457696888 Force two-norm initial, final = 0.585363 1.56855e-11 Force max component initial, final = 0.422304 7.21871e-12 Final line search alpha, max atom move = 1 7.21871e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1974 | 1.1974 | 1.1974 | 0.0 | 90.59 Neigh | 0.013299 | 0.013299 | 0.013299 | 0.0 | 1.01 Comm | 0.026767 | 0.026767 | 0.026767 | 0.0 | 2.03 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.05 Other | | 0.08341 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 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 : 193429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193429 -508.40999 -508.40999 150.44191 70.285965 46.359492 334.68027 -508.40999 0 193500 -508.41022 -508.41022 -11.662279 -19.741102 -9.6227195 -5.6230149 -508.41022 0 193600 -508.41023 -508.41023 -4.4215606 -2.3618044 -3.9951201 -6.9077574 -508.41023 0 193700 -508.41023 -508.41023 2.3042094 1.3102188 1.4814471 4.1209623 -508.41023 0 193800 -508.41023 -508.41023 0.37822533 -1.9408503 1.5713129 1.5042133 -508.41023 0 193900 -508.41023 -508.41023 0.00070372707 0.021852896 -0.008032633 -0.011709082 -508.41023 0 194000 -508.41023 -508.41023 0.00032916116 0.00017212103 0.00076361977 5.1742668e-05 -508.41023 0 194100 -508.41023 -508.41023 7.9507534e-06 1.0995278e-05 3.0661423e-06 9.7908402e-06 -508.41023 0 194200 -508.41023 -508.41023 -7.8230434e-09 -1.0085319e-09 -9.5001208e-09 -1.2960478e-08 -508.41023 0 194300 -508.41023 -508.41023 8.9838281e-10 1.9992137e-09 2.7985177e-09 -2.102583e-09 -508.41023 0 194353 -508.41023 -508.41023 -2.5344405e-09 -1.0198812e-09 -4.5044853e-09 -2.0789551e-09 -508.41023 0 Loop time of 2.05867 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.409985626 -508.410227881 -508.410227881 Force two-norm initial, final = 0.279355 4.22249e-12 Force max component initial, final = 0.263948 3.55283e-12 Final line search alpha, max atom move = 1 3.55283e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8638 | 1.8638 | 1.8638 | 0.0 | 90.53 Neigh | 0.021547 | 0.021547 | 0.021547 | 0.0 | 1.05 Comm | 0.041645 | 0.041645 | 0.041645 | 0.0 | 2.02 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.05 Other | | 0.1303 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 28 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 : 194353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194353 -508.38591 -508.38591 127.99989 -488.06704 496.60429 375.46242 -508.38591 0 194400 -508.38638 -508.38638 -8.5931415 -36.432538 -20.045727 30.698841 -508.38638 0 194500 -508.38639 -508.38639 0.81447147 0.49367839 0.32801077 1.6217252 -508.38639 0 194600 -508.38639 -508.38639 -0.10533252 -0.17937334 0.70397456 -0.84059878 -508.38639 0 194700 -508.38639 -508.38639 -0.079961997 -0.21916979 -0.3334363 0.3127201 -508.38639 0 194800 -508.38639 -508.38639 -6.3610684e-06 -0.00010416515 4.6311438e-05 3.8770503e-05 -508.38639 0 194900 -508.38639 -508.38639 5.6760927e-07 -3.389001e-07 1.6390016e-06 4.0272628e-07 -508.38639 0 195000 -508.38639 -508.38639 -2.9040138e-09 -3.0998563e-10 7.8173799e-09 -1.6219436e-08 -508.38639 0 195100 -508.38639 -508.38639 -6.1895534e-10 4.0140619e-10 -1.2018845e-09 -1.0563877e-09 -508.38639 0 195107 -508.38639 -508.38639 -1.05199e-09 -1.7464295e-09 1.8986228e-09 -3.3081634e-09 -508.38639 0 Loop time of 1.70956 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.385909735 -508.386391315 -508.386391315 Force two-norm initial, final = 0.630028 3.69407e-12 Force max component initial, final = 0.391684 2.60912e-12 Final line search alpha, max atom move = 1 2.60912e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.506 | 1.506 | 1.506 | 0.0 | 88.09 Neigh | 0.060187 | 0.060187 | 0.060187 | 0.0 | 3.52 Comm | 0.036564 | 0.036564 | 0.036564 | 0.0 | 2.14 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.05 Other | | 0.1058 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 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 : 195107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195107 -508.33447 -508.33447 147.78684 -473.63248 492.82618 424.16682 -508.33447 0 195200 -508.33497 -508.33497 -14.520523 -18.293393 -12.365919 -12.902257 -508.33497 0 195300 -508.33498 -508.33498 0.38091869 1.6469215 1.0856994 -1.5898649 -508.33498 0 195400 -508.33498 -508.33498 -0.24054377 -0.51550178 -1.0978127 0.8916832 -508.33498 0 195500 -508.33498 -508.33498 -0.090517817 -0.071162477 -0.10136214 -0.099028837 -508.33498 0 195600 -508.33498 -508.33498 1.1188012e-05 0.00055136025 4.1569761e-05 -0.00055936598 -508.33498 0 195700 -508.33498 -508.33498 -9.3824695e-08 6.3398576e-05 3.1825685e-06 -6.6862618e-05 -508.33498 0 195800 -508.33498 -508.33498 -1.4441669e-06 -1.5626508e-06 -1.7951402e-06 -9.7470971e-07 -508.33498 0 195883 -508.33498 -508.33498 -2.4945078e-09 6.5762966e-09 2.9352897e-09 -1.699511e-08 -508.33498 0 Loop time of 1.77289 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.334469476 -508.334976526 -508.334976526 Force two-norm initial, final = 0.64061 2.88353e-11 Force max component initial, final = 0.388731 1.34048e-11 Final line search alpha, max atom move = 1 1.34048e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5946 | 1.5946 | 1.5946 | 0.0 | 89.94 Neigh | 0.029703 | 0.029703 | 0.029703 | 0.0 | 1.68 Comm | 0.0364 | 0.0364 | 0.0364 | 0.0 | 2.05 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.05 Other | | 0.111 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37466 ave 37466 max 37466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37466 Ave neighs/atom = 322.983 Neighbor list builds = 39 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 : 195883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195883 -508.25954 -508.25954 160.0139 -438.48035 468.15455 450.36751 -508.25954 0 195900 -508.26 -508.26 -15.584847 -9.6922902 -32.443239 -4.6190124 -508.26 0 196000 -508.26007 -508.26007 -12.043312 -6.2648048 -15.342136 -14.522996 -508.26007 0 196100 -508.26007 -508.26007 -0.60739775 0.22944133 -1.2074699 -0.8441647 -508.26007 0 196200 -508.26007 -508.26007 0.083259994 -0.85911392 0.70498865 0.40390525 -508.26007 0 196300 -508.26007 -508.26007 0.0039095202 0.15194209 -0.10774302 -0.032470508 -508.26007 0 196400 -508.26007 -508.26007 1.2577009e-07 6.1662631e-06 2.0454893e-06 -7.8344421e-06 -508.26007 0 196500 -508.26007 -508.26007 -2.6304627e-07 3.1967907e-07 4.0236325e-07 -1.5111811e-06 -508.26007 0 196600 -508.26007 -508.26007 -7.256386e-09 -5.6811971e-09 -8.7216471e-09 -7.366314e-09 -508.26007 0 196663 -508.26007 -508.26007 -1.0635513e-08 -2.5446139e-08 -9.7215137e-09 3.2611146e-09 -508.26007 0 Loop time of 1.77492 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.259538045 -508.260073219 -508.260073219 Force two-norm initial, final = 0.624794 2.35657e-11 Force max component initial, final = 0.3693 2.00798e-11 Final line search alpha, max atom move = 1 2.00798e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5796 | 1.5796 | 1.5796 | 0.0 | 89.00 Neigh | 0.046529 | 0.046529 | 0.046529 | 0.0 | 2.62 Comm | 0.037037 | 0.037037 | 0.037037 | 0.0 | 2.09 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.05 Other | | 0.1106 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 196663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196663 -508.17062 -508.17062 242.16068 -278.73067 424.0063 581.20641 -508.17062 0 196700 -508.17154 -508.17154 0.15927166 -2.3208626 9.8741674 -7.0754898 -508.17154 0 196800 -508.17159 -508.17159 -0.080926293 -2.213505 4.7088146 -2.7380884 -508.17159 0 196900 -508.17159 -508.17159 -0.021504514 -0.43748497 0.07089116 0.30208027 -508.17159 0 197000 -508.17159 -508.17159 0.024057053 0.11157019 -0.081561492 0.042162456 -508.17159 0 197100 -508.17159 -508.17159 8.3864737e-05 -0.00044552603 -0.00021561369 0.00091273392 -508.17159 0 197200 -508.17159 -508.17159 1.6943201e-05 2.8581377e-05 3.0190894e-05 -7.9426692e-06 -508.17159 0 197300 -508.17159 -508.17159 -3.2799894e-08 -9.3987066e-08 -3.8379427e-08 3.3966811e-08 -508.17159 0 197400 -508.17159 -508.17159 -2.2676532e-08 -2.8535605e-08 -2.4141344e-08 -1.5352647e-08 -508.17159 0 197500 -508.17159 -508.17159 -8.0745305e-09 -1.8845187e-08 1.1375582e-09 -6.5159627e-09 -508.17159 0 197600 -508.17159 -508.17159 -1.6660695e-09 -9.0487804e-10 -1.7109103e-09 -2.3824202e-09 -508.17159 0 197643 -508.17159 -508.17159 -1.1655033e-08 -1.6699456e-08 -4.2904959e-09 -1.3975147e-08 -508.17159 0 Loop time of 2.22927 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.170620309 -508.171588585 -508.171588585 Force two-norm initial, final = 0.622082 1.75515e-11 Force max component initial, final = 0.458524 1.31787e-11 Final line search alpha, max atom move = 1 1.31787e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0036 | 2.0036 | 2.0036 | 0.0 | 89.88 Neigh | 0.03855 | 0.03855 | 0.03855 | 0.0 | 1.73 Comm | 0.045631 | 0.045631 | 0.045631 | 0.0 | 2.05 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.06 Other | | 0.14 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197643 -508.08454 -508.08454 361.42447 -22.694582 362.62081 744.34717 -508.08454 0 197700 -508.0863 -508.0863 -0.048176692 -25.096046 18.662775 6.2887408 -508.0863 0 197800 -508.08634 -508.08634 0.77504043 -0.2935815 -0.85975402 3.4784568 -508.08634 0 197900 -508.08634 -508.08634 -0.03724836 -0.10826963 0.11805284 -0.12152829 -508.08634 0 198000 -508.08634 -508.08634 0.00017295251 0.0047425658 -0.0063092274 0.0020855192 -508.08634 0 198100 -508.08634 -508.08634 -7.95701e-05 -7.6788767e-05 -7.0192841e-05 -9.1728692e-05 -508.08634 0 198200 -508.08634 -508.08634 4.1774821e-08 6.041972e-08 5.205251e-08 1.2852234e-08 -508.08634 0 198272 -508.08634 -508.08634 -5.686548e-09 -1.0961771e-08 -9.04243e-09 2.9445567e-09 -508.08634 0 Loop time of 1.45728 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.084538432 -508.086339928 -508.086339928 Force two-norm initial, final = 0.677287 1.20906e-11 Force max component initial, final = 0.587322 8.65184e-12 Final line search alpha, max atom move = 1 8.65184e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2923 | 1.2923 | 1.2923 | 0.0 | 88.68 Neigh | 0.043011 | 0.043011 | 0.043011 | 0.0 | 2.95 Comm | 0.030576 | 0.030576 | 0.030576 | 0.0 | 2.10 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.05 Other | | 0.09047 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 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 : 198272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198272 -508.01525 -508.01525 317.97575 35.579301 277.76983 640.57812 -508.01525 0 198300 -508.01651 -508.01651 -6.3064015 -10.064274 -15.270702 6.4157706 -508.01651 0 198400 -508.01666 -508.01666 3.1139968 1.3289243 -4.0731838 12.08625 -508.01666 0 198500 -508.01666 -508.01666 0.66912937 3.1983545 0.81814409 -2.0091105 -508.01666 0 198600 -508.01666 -508.01666 0.16038624 0.35548317 -1.533883 1.6595586 -508.01666 0 198700 -508.01666 -508.01666 0.25150721 0.064311075 -0.02535829 0.71556885 -508.01666 0 198800 -508.01666 -508.01666 -0.07304013 -0.015446693 -0.55548927 0.35181557 -508.01666 0 198900 -508.01666 -508.01666 -0.12769467 -0.33429519 -0.097814684 0.049025864 -508.01666 0 199000 -508.01666 -508.01666 -0.0041419992 -0.035258687 0.0081195685 0.014713121 -508.01666 0 199100 -508.01666 -508.01666 -3.0067133e-06 3.131099e-05 -2.0092958e-05 -2.0238172e-05 -508.01666 0 199200 -508.01666 -508.01666 -7.6733076e-07 -1.0583476e-06 -1.3522205e-06 1.0857582e-07 -508.01666 0 199300 -508.01666 -508.01666 -2.9822517e-08 -2.3783166e-08 -2.865276e-08 -3.7031625e-08 -508.01666 0 199400 -508.01666 -508.01666 -5.7664957e-09 -1.0213507e-08 -6.4419167e-09 -6.4406373e-10 -508.01666 0 199423 -508.01666 -508.01666 2.3168876e-11 -1.9178721e-10 2.0970923e-10 5.1584604e-11 -508.01666 0 Loop time of 2.58041 on 1 procs for 1151 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.015248996 -508.01666339 -508.01666339 Force two-norm initial, final = 0.573348 1.26891e-12 Force max component initial, final = 0.505576 3.4904e-13 Final line search alpha, max atom move = 1 3.4904e-13 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3178 | 2.3178 | 2.3178 | 0.0 | 89.82 Neigh | 0.049437 | 0.049437 | 0.049437 | 0.0 | 1.92 Comm | 0.052603 | 0.052603 | 0.052603 | 0.0 | 2.04 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.0013669 | 0.0013669 | 0.0013669 | 0.0 | 0.05 Other | | 0.159 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199423 -507.96498 -507.96498 200.38173 -3.4207804 182.31642 422.24953 -507.96498 0 199500 -507.96561 -507.96561 -0.41647401 -2.4469404 4.8562077 -3.6586893 -507.96561 0 199600 -507.96561 -507.96561 0.3828687 2.0681586 0.29051364 -1.2100661 -507.96561 0 199700 -507.96561 -507.96561 0.42229797 0.071209875 0.32300867 0.87267538 -507.96561 0 199800 -507.96561 -507.96561 -0.19017065 -0.17779589 -0.23610688 -0.15660918 -507.96561 0 199900 -507.96561 -507.96561 0.044644126 0.052258885 0.05023316 0.031440334 -507.96561 0 200000 -507.96561 -507.96561 2.8993126e-05 -2.7674081e-05 8.419715e-05 3.0456308e-05 -507.96561 0 200100 -507.96561 -507.96561 -6.7701987e-05 5.6135703e-05 -0.00021727145 -4.1970215e-05 -507.96561 0 200200 -507.96561 -507.96561 -5.6861973e-08 -5.6545876e-08 -1.0456754e-07 -9.4725062e-09 -507.96561 0 200300 -507.96561 -507.96561 -1.6079787e-08 1.2784272e-08 -3.5280967e-08 -2.5742665e-08 -507.96561 0 200308 -507.96561 -507.96561 -2.3644231e-09 7.9579902e-09 4.2449303e-09 -1.929619e-08 -507.96561 0 Loop time of 1.98826 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 = -507.964977953 -507.96561106 -507.96561106 Force two-norm initial, final = 0.377074 1.74781e-11 Force max component initial, final = 0.333342 1.52336e-11 Final line search alpha, max atom move = 1 1.52336e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7963 | 1.7963 | 1.7963 | 0.0 | 90.34 Neigh | 0.0269 | 0.0269 | 0.0269 | 0.0 | 1.35 Comm | 0.03997 | 0.03997 | 0.03997 | 0.0 | 2.01 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.05 Other | | 0.1238 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200308 -507.93323 -507.93323 67.131953 -60.195821 78.626813 182.96487 -507.93323 0 200400 -507.93336 -507.93336 -10.739598 -17.06125 -2.6496566 -12.507886 -507.93336 0 200500 -507.93336 -507.93336 1.4131411 -0.63135534 3.5342571 1.3365216 -507.93336 0 200600 -507.93336 -507.93336 -0.30450829 -1.5239104 -0.1677409 0.77812642 -507.93336 0 200700 -507.93336 -507.93336 -0.0089821649 0.061400551 -0.030015965 -0.05833108 -507.93336 0 200800 -507.93336 -507.93336 -1.8344749e-05 9.9308278e-05 -0.0001395019 -1.4840628e-05 -507.93336 0 200900 -507.93336 -507.93336 -4.1871267e-07 7.6640125e-07 -1.8079433e-06 -2.1459591e-07 -507.93336 0 201000 -507.93336 -507.93336 -6.2326843e-08 -8.0686648e-09 -1.8955573e-07 1.0643869e-08 -507.93336 0 201087 -507.93336 -507.93336 7.4199566e-10 -2.1975591e-09 8.2800794e-10 3.5955381e-09 -507.93336 0 Loop time of 1.72161 on 1 procs for 779 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.933233463 -507.933356869 -507.933356869 Force two-norm initial, final = 0.169689 4.53432e-12 Force max component initial, final = 0.144464 2.83892e-12 Final line search alpha, max atom move = 1 2.83892e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5598 | 1.5598 | 1.5598 | 0.0 | 90.60 Neigh | 0.020195 | 0.020195 | 0.020195 | 0.0 | 1.17 Comm | 0.034242 | 0.034242 | 0.034242 | 0.0 | 1.99 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.05 Other | | 0.1063 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 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 : 201087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201087 -507.91986 -507.91986 -45.539656 -64.653096 -31.829229 -40.136644 -507.91986 0 201100 -507.91989 -507.91989 8.1958006 1.9914438 16.612974 5.9829838 -507.91989 0 201200 -507.91989 -507.91989 -1.5764086 -1.2154035 0.91706668 -4.4308889 -507.91989 0 201300 -507.91989 -507.91989 -0.83679821 -2.1588867 0.65460471 -1.0061126 -507.91989 0 201400 -507.91989 -507.91989 0.016811388 -0.12564199 -0.46441147 0.64048762 -507.91989 0 201500 -507.91989 -507.91989 -0.0035986161 0.057381315 -0.096423852 0.028246688 -507.91989 0 201600 -507.91989 -507.91989 0.0025204435 0.0021124457 0.0018267228 0.003622162 -507.91989 0 201700 -507.91989 -507.91989 1.1401913e-05 -0.00010826667 0.00025669291 -0.0001142205 -507.91989 0 201800 -507.91989 -507.91989 8.2919639e-08 -1.809654e-07 -7.1358104e-08 5.0108242e-07 -507.91989 0 201900 -507.91989 -507.91989 4.2567271e-08 5.5155513e-08 8.1436894e-10 7.1731931e-08 -507.91989 0 201981 -507.91989 -507.91989 -1.7420213e-09 6.8123121e-10 -2.2134452e-09 -3.6938498e-09 -507.91989 0 Loop time of 1.99131 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.919856878 -507.919891343 -507.919891343 Force two-norm initial, final = 0.0700447 4.05683e-12 Force max component initial, final = 0.0510515 2.91667e-12 Final line search alpha, max atom move = 1 2.91667e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8202 | 1.8202 | 1.8202 | 0.0 | 91.41 Neigh | 0.0039301 | 0.0039301 | 0.0039301 | 0.0 | 0.20 Comm | 0.0392 | 0.0392 | 0.0392 | 0.0 | 1.97 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.05 Other | | 0.1267 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201981 -507.9262 -507.9262 -151.95328 -79.197562 -135.05936 -241.60292 -507.9262 0 202000 -507.92651 -507.92651 -25.830195 1.6776774 -37.894761 -41.273502 -507.92651 0 202100 -507.92655 -507.92655 -0.3128284 -0.13659566 -1.6893294 0.88743984 -507.92655 0 202200 -507.92655 -507.92655 -0.45562584 -0.069743694 -0.50470024 -0.79243359 -507.92655 0 202300 -507.92655 -507.92655 -0.37936355 -0.42864972 -0.55478139 -0.15465955 -507.92655 0 202400 -507.92655 -507.92655 0.097599765 0.14434245 0.053655161 0.09480168 -507.92655 0 202500 -507.92655 -507.92655 -0.00015459578 -0.00017660171 -0.00015426998 -0.00013291564 -507.92655 0 202600 -507.92655 -507.92655 -6.0411975e-08 4.1483546e-06 -6.6889816e-06 2.3593911e-06 -507.92655 0 202700 -507.92655 -507.92655 1.207006e-09 -2.2917103e-08 2.3486299e-08 3.0518216e-09 -507.92655 0 202800 -507.92655 -507.92655 3.5554249e-09 5.4792396e-09 4.8158086e-09 3.7122637e-10 -507.92655 0 202900 -507.92655 -507.92655 6.9447493e-10 -4.6443794e-09 -3.9909163e-09 1.0718721e-08 -507.92655 0 202908 -507.92655 -507.92655 -1.0239005e-10 -4.2944108e-10 -2.1271024e-09 2.2493733e-09 -507.92655 0 Loop time of 2.11546 on 1 procs for 927 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.926195013 -507.926551609 -507.926551609 Force two-norm initial, final = 0.240888 2.78445e-12 Force max component initial, final = 0.190768 1.776e-12 Final line search alpha, max atom move = 1 1.776e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.914 | 1.914 | 1.914 | 0.0 | 90.48 Neigh | 0.025145 | 0.025145 | 0.025145 | 0.0 | 1.19 Comm | 0.042368 | 0.042368 | 0.042368 | 0.0 | 2.00 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.05 Other | | 0.1326 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 27 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 : 202908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202908 -507.95396 -507.95396 -231.57177 -67.705802 -227.51894 -399.49055 -507.95396 0 203000 -507.95492 -507.95492 3.983477 2.7470626 6.33151 2.8718585 -507.95492 0 203100 -507.95492 -507.95492 0.54661943 1.8893358 0.24725803 -0.49673556 -507.95492 0 203200 -507.95492 -507.95492 -0.54727744 -0.064936513 -0.95882324 -0.61807256 -507.95492 0 203300 -507.95492 -507.95492 -0.058631371 -0.012329845 -0.043835958 -0.11972831 -507.95492 0 203400 -507.95492 -507.95492 -0.00031064817 -0.00024815668 -0.00027684237 -0.00040694546 -507.95492 0 203500 -507.95492 -507.95492 -2.6934969e-07 3.8025741e-06 -2.4234423e-06 -2.1871809e-06 -507.95492 0 203600 -507.95492 -507.95492 -9.3986658e-09 -3.3255869e-08 -7.9266398e-08 8.4326269e-08 -507.95492 0 203700 -507.95492 -507.95492 -5.5592608e-09 -1.0999327e-09 -1.3590072e-08 -1.9877777e-09 -507.95492 0 203774 -507.95492 -507.95492 -1.3045387e-09 -2.8877831e-09 -3.5562151e-10 -6.7021156e-10 -507.95492 0 Loop time of 1.95551 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.953959569 -507.954924535 -507.954924535 Force two-norm initial, final = 0.389351 3.12709e-12 Force max component initial, final = 0.315391 2.27942e-12 Final line search alpha, max atom move = 1 2.27942e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7476 | 1.7476 | 1.7476 | 0.0 | 89.37 Neigh | 0.047246 | 0.047246 | 0.047246 | 0.0 | 2.42 Comm | 0.040111 | 0.040111 | 0.040111 | 0.0 | 2.05 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.05 Other | | 0.1194 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 203774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203774 -508.00269 -508.00269 -263.63172 5.8265424 -313.79806 -482.92363 -508.00269 0 203800 -508.004 -508.004 -0.71189225 -36.353735 60.097268 -25.87921 -508.004 0 203900 -508.00414 -508.00414 -5.9659893 -12.35593 -6.5503454 1.0083073 -508.00414 0 204000 -508.00415 -508.00415 0.65582632 1.0307427 1.3076427 -0.37090638 -508.00415 0 204100 -508.00415 -508.00415 0.066754864 0.13623524 -0.046894161 0.11092351 -508.00415 0 204200 -508.00415 -508.00415 -0.0333748 -0.029394585 -0.035599879 -0.035129938 -508.00415 0 204300 -508.00415 -508.00415 -4.0226958e-05 0.00045592022 0.00014473276 -0.00072133385 -508.00415 0 204400 -508.00415 -508.00415 -5.7340346e-06 1.4658209e-05 4.0239069e-06 -3.5884219e-05 -508.00415 0 204500 -508.00415 -508.00415 2.0874803e-06 2.2899977e-06 2.0480174e-06 1.9244258e-06 -508.00415 0 204600 -508.00415 -508.00415 -6.5508322e-09 -1.9170502e-08 -3.878715e-08 3.8305156e-08 -508.00415 0 204700 -508.00415 -508.00415 -1.536226e-08 -6.8791509e-08 4.3639465e-10 2.2268333e-08 -508.00415 0 204708 -508.00415 -508.00415 -4.2111523e-09 -2.0503122e-08 1.5162104e-09 6.3534549e-09 -508.00415 0 Loop time of 2.12371 on 1 procs for 934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.00269078 -508.00414805 -508.00414805 Force two-norm initial, final = 0.483338 1.77534e-11 Force max component initial, final = 0.381174 1.6179e-11 Final line search alpha, max atom move = 1 1.6179e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9158 | 1.9158 | 1.9158 | 0.0 | 90.21 Neigh | 0.032605 | 0.032605 | 0.032605 | 0.0 | 1.54 Comm | 0.042847 | 0.042847 | 0.042847 | 0.0 | 2.02 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.05 Other | | 0.1311 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 204708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204708 -508.0647 -508.0647 -126.41277 304.74248 -382.62118 -301.35961 -508.0647 0 204800 -508.06547 -508.06547 -12.999938 -39.776964 -2.4421268 3.2192776 -508.06547 0 204900 -508.06547 -508.06547 0.30121466 -2.4057537 3.252063 0.057334685 -508.06547 0 205000 -508.06547 -508.06547 -1.6956291 0.028174705 -3.7263391 -1.388723 -508.06547 0 205100 -508.06547 -508.06547 0.20416119 0.24079646 -0.11579945 0.48748655 -508.06547 0 205200 -508.06547 -508.06547 -0.093974992 0.31990699 -0.42463296 -0.177199 -508.06547 0 205300 -508.06547 -508.06547 0.10298993 0.0046424437 0.25995048 0.044376876 -508.06547 0 205400 -508.06547 -508.06547 0.0037626506 0.016275134 0.0043545972 -0.0093417792 -508.06547 0 205500 -508.06547 -508.06547 -4.9628696e-06 -6.229682e-06 -3.7266977e-06 -4.9322292e-06 -508.06547 0 205600 -508.06547 -508.06547 2.8380808e-08 5.2114395e-08 1.9291525e-08 1.3736504e-08 -508.06547 0 205700 -508.06547 -508.06547 -1.0857218e-10 -8.0756215e-09 9.2760656e-09 -1.5261606e-09 -508.06547 0 205800 -508.06547 -508.06547 -4.8216925e-09 -3.8962923e-09 -6.080582e-09 -4.4882032e-09 -508.06547 0 205851 -508.06547 -508.06547 -1.46308e-09 7.7549901e-10 -1.7510446e-09 -3.4136943e-09 -508.06547 0 Loop time of 2.62954 on 1 procs for 1143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.064699233 -508.065474095 -508.065474095 Force two-norm initial, final = 0.471 3.42862e-12 Force max component initial, final = 0.301929 2.69378e-12 Final line search alpha, max atom move = 1 2.69378e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3735 | 2.3735 | 2.3735 | 0.0 | 90.26 Neigh | 0.039332 | 0.039332 | 0.039332 | 0.0 | 1.50 Comm | 0.052606 | 0.052606 | 0.052606 | 0.0 | 2.00 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 0.05 Other | | 0.1625 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37502 ave 37502 max 37502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37502 Ave neighs/atom = 323.293 Neighbor list builds = 49 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205851 -508.12275 -508.12275 20.185379 578.18363 -437.26097 -80.366524 -508.12275 0 205900 -508.12302 -508.12302 0.63660692 -1.5979388 5.1541745 -1.6464149 -508.12302 0 206000 -508.12303 -508.12303 -4.335821 -3.1011941 -4.8629473 -5.0433217 -508.12303 0 206100 -508.12303 -508.12303 0.63518468 0.96394048 1.3870157 -0.44540215 -508.12303 0 206200 -508.12303 -508.12303 -0.078193413 -0.57764104 -0.17731625 0.52037704 -508.12303 0 206300 -508.12303 -508.12303 0.0010142953 0.001246093 0.0047037999 -0.0029070071 -508.12303 0 206400 -508.12303 -508.12303 -6.0981517e-05 -4.4130934e-05 -9.5220118e-05 -4.3593498e-05 -508.12303 0 206500 -508.12303 -508.12303 1.9626787e-06 3.7303151e-06 -1.1226928e-06 3.2804137e-06 -508.12303 0 206589 -508.12303 -508.12303 1.9005219e-08 2.3662546e-08 1.2546581e-08 2.0806532e-08 -508.12303 0 Loop time of 1.65787 on 1 procs for 738 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.122748181 -508.123025495 -508.123025495 Force two-norm initial, final = 0.579766 2.90078e-11 Force max component initial, final = 0.456193 1.86647e-11 Final line search alpha, max atom move = 1 1.86647e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5027 | 1.5027 | 1.5027 | 0.0 | 90.64 Neigh | 0.019701 | 0.019701 | 0.019701 | 0.0 | 1.19 Comm | 0.032765 | 0.032765 | 0.032765 | 0.0 | 1.98 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.05 Other | | 0.1016 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206589 -508.16592 -508.16592 28.419383 643.00053 -477.00179 -80.740594 -508.16592 0 206600 -508.16617 -508.16617 -4.0324281 -9.4055534 -1.6773981 -1.0143328 -508.16617 0 206700 -508.16618 -508.16618 0.0416096 0.41363549 -0.56944241 0.28063572 -508.16618 0 206800 -508.16618 -508.16618 0.0053940792 0.2449733 -0.045469865 -0.1833212 -508.16618 0 206900 -508.16618 -508.16618 0.24485731 0.20062431 0.29280301 0.2411446 -508.16618 0 207000 -508.16618 -508.16618 0.0041940718 0.0036208018 -0.0048945644 0.013855978 -508.16618 0 207100 -508.16618 -508.16618 0.00011547111 0.000240152 6.5946482e-05 4.0314832e-05 -508.16618 0 207200 -508.16618 -508.16618 9.4024163e-07 -2.2328788e-06 5.4411514e-08 4.9991922e-06 -508.16618 0 207252 -508.16618 -508.16618 3.5198226e-07 -4.0978869e-06 1.8033699e-06 3.3504638e-06 -508.16618 0 Loop time of 1.50592 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 = -508.165915944 -508.166177184 -508.166177184 Force two-norm initial, final = 0.637611 4.42438e-09 Force max component initial, final = 0.507331 3.23225e-09 Final line search alpha, max atom move = 1 3.23225e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.369 | 1.369 | 1.369 | 0.0 | 90.91 Neigh | 0.011796 | 0.011796 | 0.011796 | 0.0 | 0.78 Comm | 0.029683 | 0.029683 | 0.029683 | 0.0 | 1.97 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.05 Other | | 0.09447 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207252 -508.1901 -508.1901 -26.652951 604.56962 -498.55109 -185.97739 -508.1901 0 207300 -508.19045 -508.19045 6.2091949 8.5190881 4.9664891 5.1420076 -508.19045 0 207400 -508.19046 -508.19046 -1.9806625 -0.90116038 -3.2741783 -1.7666489 -508.19046 0 207500 -508.19046 -508.19046 -0.96153722 -0.6483552 -1.6093584 -0.62689809 -508.19046 0 207600 -508.19046 -508.19046 -0.20412049 -0.16660462 -0.23171414 -0.21404273 -508.19046 0 207700 -508.19046 -508.19046 0.0010104189 -0.0073362449 -0.013631477 0.023998979 -508.19046 0 207800 -508.19046 -508.19046 -0.0013347111 -0.026503653 0.010399716 0.012099803 -508.19046 0 207900 -508.19046 -508.19046 1.17688e-05 -0.00022050534 3.6026264e-05 0.00021978547 -508.19046 0 208000 -508.19046 -508.19046 -1.1140872e-06 -1.0780789e-06 -1.0701133e-06 -1.1940695e-06 -508.19046 0 208100 -508.19046 -508.19046 -7.7398101e-09 -1.8532591e-08 -5.3146778e-09 6.2783858e-10 -508.19046 0 208136 -508.19046 -508.19046 1.5939296e-09 -1.5192261e-08 1.3926297e-08 6.0477528e-09 -508.19046 0 Loop time of 2.06989 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 = -508.190101867 -508.190457595 -508.190457595 Force two-norm initial, final = 0.638892 1.74785e-11 Force max component initial, final = 0.477008 1.19825e-11 Final line search alpha, max atom move = 1 1.19825e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8711 | 1.8711 | 1.8711 | 0.0 | 90.40 Neigh | 0.025165 | 0.025165 | 0.025165 | 0.0 | 1.22 Comm | 0.041878 | 0.041878 | 0.041878 | 0.0 | 2.02 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.06 Other | | 0.1303 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37282 ave 37282 max 37282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37282 Ave neighs/atom = 321.397 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208136 -508.19371 -508.19371 -58.859369 551.95473 -499.5329 -228.99994 -508.19371 0 208200 -508.19404 -508.19404 9.982397 31.302385 3.6215182 -4.9767126 -508.19404 0 208300 -508.19405 -508.19405 -0.040590166 -0.9759474 -0.041794355 0.89597125 -508.19405 0 208400 -508.19405 -508.19405 0.61466609 1.8993182 0.27403716 -0.32935709 -508.19405 0 208500 -508.19405 -508.19405 -0.048302879 -0.058850799 -0.033071101 -0.052986737 -508.19405 0 208600 -508.19405 -508.19405 -0.00036406532 0.00015079261 -0.0008120653 -0.00043092328 -508.19405 0 208700 -508.19405 -508.19405 -1.3288961e-07 -2.4933723e-06 -1.0743075e-06 3.169011e-06 -508.19405 0 208790 -508.19405 -508.19405 2.4136963e-09 -2.6755781e-09 6.7255519e-09 3.1911152e-09 -508.19405 0 Loop time of 1.51273 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.193708098 -508.194049475 -508.194049475 Force two-norm initial, final = 0.617189 1.4246e-11 Force max component initial, final = 0.435473 5.30717e-12 Final line search alpha, max atom move = 1 5.30717e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3549 | 1.3549 | 1.3549 | 0.0 | 89.57 Neigh | 0.034036 | 0.034036 | 0.034036 | 0.0 | 2.25 Comm | 0.030623 | 0.030623 | 0.030623 | 0.0 | 2.02 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.05 Other | | 0.09225 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37242 ave 37242 max 37242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37242 Ave neighs/atom = 321.052 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 : 208790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208790 -508.17514 -508.17514 -37.994827 503.07599 -479.33092 -137.72955 -508.17514 0 208800 -508.17526 -508.17526 -18.054773 -5.3719826 -22.704181 -26.088155 -508.17526 0 208900 -508.17529 -508.17529 0.2373206 -1.200536 2.5287927 -0.61629493 -508.17529 0 209000 -508.17529 -508.17529 -1.0389427 -1.3263481 -0.69969366 -1.0907864 -508.17529 0 209100 -508.17529 -508.17529 0.32745421 1.0517475 -0.031123628 -0.038261195 -508.17529 0 209200 -508.17529 -508.17529 -0.042462675 -0.049963048 -0.038031312 -0.039393664 -508.17529 0 209300 -508.17529 -508.17529 0.00020848758 0.00084250176 7.2437937e-05 -0.00028947695 -508.17529 0 209400 -508.17529 -508.17529 -5.7687423e-08 -4.0959017e-07 -2.3830665e-07 4.7483454e-07 -508.17529 0 209500 -508.17529 -508.17529 -6.8613255e-08 -1.3691166e-07 -3.097702e-08 -3.7951083e-08 -508.17529 0 209537 -508.17529 -508.17529 4.2796826e-09 5.1099338e-09 2.0743433e-09 5.6547706e-09 -508.17529 0 Loop time of 1.74486 on 1 procs for 747 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.175138356 -508.175287605 -508.175287605 Force two-norm initial, final = 0.559278 9.06296e-12 Force max component initial, final = 0.39688 4.46121e-12 Final line search alpha, max atom move = 1 4.46121e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5498 | 1.5498 | 1.5498 | 0.0 | 88.82 Neigh | 0.051128 | 0.051128 | 0.051128 | 0.0 | 2.93 Comm | 0.036057 | 0.036057 | 0.036057 | 0.0 | 2.07 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.05 Other | | 0.1069 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37086 ave 37086 max 37086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37086 Ave neighs/atom = 319.707 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209537 -508.13276 -508.13276 22.062614 409.42543 -428.5687 85.331118 -508.13276 0 209600 -508.13301 -508.13301 -0.57474571 1.1605378 0.0096200332 -2.894395 -508.13301 0 209700 -508.13301 -508.13301 0.26908242 -0.63434024 1.426021 0.015566438 -508.13301 0 209800 -508.13301 -508.13301 -0.11258725 0.13306085 0.091853613 -0.56267622 -508.13301 0 209900 -508.13301 -508.13301 0.23417056 1.102803 0.41749932 -0.81779062 -508.13301 0 210000 -508.13301 -508.13301 -2.3471119e-05 -7.4676702e-05 0.00032752774 -0.00032326439 -508.13301 0 210100 -508.13301 -508.13301 -0.00016532821 -0.00014542917 -0.00023078656 -0.0001197689 -508.13301 0 210200 -508.13301 -508.13301 4.552e-09 1.534242e-08 1.6539741e-08 -1.8226161e-08 -508.13301 0 210300 -508.13301 -508.13301 1.3433118e-09 9.2643082e-10 -7.1652457e-10 3.820029e-09 -508.13301 0 210309 -508.13301 -508.13301 5.7856286e-10 3.1848069e-09 1.329006e-09 -2.7781243e-09 -508.13301 0 Loop time of 1.74845 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.132756784 -508.133013894 -508.133013894 Force two-norm initial, final = 0.477219 5.52218e-12 Force max component initial, final = 0.338087 2.512e-12 Final line search alpha, max atom move = 1 2.512e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5919 | 1.5919 | 1.5919 | 0.0 | 91.05 Neigh | 0.013028 | 0.013028 | 0.013028 | 0.0 | 0.75 Comm | 0.034898 | 0.034898 | 0.034898 | 0.0 | 2.00 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.05 Other | | 0.1075 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37106 ave 37106 max 37106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37106 Ave neighs/atom = 319.879 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210309 -508.06763 -508.06763 101.93174 253.61716 -340.01806 392.19611 -508.06763 0 210400 -508.06882 -508.06882 5.8580996 17.077353 -5.5639368 6.0608828 -508.06882 0 210500 -508.06883 -508.06883 -1.1334653 -1.0086171 -1.8195209 -0.57225781 -508.06883 0 210600 -508.06883 -508.06883 -0.26941892 -0.51176666 -0.063719981 -0.23277012 -508.06883 0 210700 -508.06883 -508.06883 -0.01286309 0.093265286 -0.061166854 -0.070687703 -508.06883 0 210800 -508.06883 -508.06883 9.4190374e-05 -0.0002205552 0.00044526075 5.7865573e-05 -508.06883 0 210900 -508.06883 -508.06883 0.00020996528 0.00048842002 -1.4953036e-05 0.00015642886 -508.06883 0 211000 -508.06883 -508.06883 2.2122369e-08 2.2327298e-07 1.6211626e-07 -3.1902213e-07 -508.06883 0 211100 -508.06883 -508.06883 -6.2991158e-09 -7.199713e-09 -1.1454622e-08 -2.4301222e-10 -508.06883 0 211200 -508.06883 -508.06883 6.5732541e-09 1.6686801e-10 1.0619358e-08 8.9335363e-09 -508.06883 0 211238 -508.06883 -508.06883 2.6876443e-09 -5.0984302e-10 6.4581506e-09 2.1146253e-09 -508.06883 0 Loop time of 2.1427 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 = -508.067629333 -508.068831254 -508.068831254 Force two-norm initial, final = 0.480136 5.65252e-12 Force max component initial, final = 0.309406 5.0964e-12 Final line search alpha, max atom move = 1 5.0964e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9235 | 1.9235 | 1.9235 | 0.0 | 89.77 Neigh | 0.043096 | 0.043096 | 0.043096 | 0.0 | 2.01 Comm | 0.043247 | 0.043247 | 0.043247 | 0.0 | 2.02 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.05 Other | | 0.1315 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37106 ave 37106 max 37106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37106 Ave neighs/atom = 319.879 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211238 -507.9848 -507.9848 168.70608 67.728711 -241.15336 679.54289 -507.9848 0 211300 -507.98742 -507.98742 -12.895852 -24.069423 -10.341421 -4.2767114 -507.98742 0 211400 -507.98744 -507.98744 0.17873803 -1.4892882 0.75379287 1.2717095 -507.98744 0 211500 -507.98745 -507.98745 1.4283273 1.7833607 0.25311799 2.2485032 -507.98745 0 211600 -507.98745 -507.98745 0.19021652 0.48499319 0.46754358 -0.3818872 -507.98745 0 211700 -507.98745 -507.98745 -0.0022784731 -0.012687838 0.0079215469 -0.0020691283 -507.98745 0 211800 -507.98745 -507.98745 -0.00022035272 -0.00034500923 -0.00010236083 -0.00021368811 -507.98745 0 211900 -507.98745 -507.98745 1.0058241e-06 1.2897129e-06 6.8232857e-07 1.0454308e-06 -507.98745 0 212000 -507.98745 -507.98745 -3.585705e-09 1.8484472e-09 -1.7458299e-08 4.8527366e-09 -507.98745 0 212100 -507.98745 -507.98745 -3.0606622e-09 -9.0714319e-09 -7.9716549e-09 7.8611003e-09 -507.98745 0 212118 -507.98745 -507.98745 1.2147976e-10 -3.4251008e-10 9.056095e-10 -1.9866014e-10 -507.98745 0 Loop time of 1.98724 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 = -507.984799782 -507.98744546 -507.98744546 Force two-norm initial, final = 0.611803 2.33924e-12 Force max component initial, final = 0.536173 7.1477e-13 Final line search alpha, max atom move = 1 7.1477e-13 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7852 | 1.7852 | 1.7852 | 0.0 | 89.83 Neigh | 0.039878 | 0.039878 | 0.039878 | 0.0 | 2.01 Comm | 0.040014 | 0.040014 | 0.040014 | 0.0 | 2.01 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.06 Other | | 0.1208 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37154 ave 37154 max 37154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37154 Ave neighs/atom = 320.293 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212118 -507.88939 -507.88939 146.18197 -143.54358 -204.8055 786.89499 -507.88939 0 212200 -507.8924 -507.8924 39.449178 -12.766782 73.095285 58.019032 -507.8924 0 212300 -507.89242 -507.89242 2.0484093 2.2215232 3.289315 0.6343899 -507.89242 0 212400 -507.89242 -507.89242 0.035898116 -0.026424244 0.1231122 0.011006388 -507.89242 0 212500 -507.89242 -507.89242 -0.0002556123 -0.00025673441 -0.00025230396 -0.00025779853 -507.89242 0 212600 -507.89242 -507.89242 5.2507687e-09 1.8633663e-09 1.4582304e-09 1.2430709e-08 -507.89242 0 212700 -507.89242 -507.89242 3.873046e-08 2.2366019e-08 3.2381873e-08 6.1443487e-08 -507.89242 0 212792 -507.89242 -507.89242 1.037049e-09 1.5606123e-09 1.6131879e-09 -6.2653208e-11 -507.89242 0 Loop time of 1.6004 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.889388167 -507.892419608 -507.892419608 Force two-norm initial, final = 0.692807 2.6359e-12 Force max component initial, final = 0.621023 1.27347e-12 Final line search alpha, max atom move = 1 1.27347e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4149 | 1.4149 | 1.4149 | 0.0 | 88.41 Neigh | 0.054299 | 0.054299 | 0.054299 | 0.0 | 3.39 Comm | 0.033373 | 0.033373 | 0.033373 | 0.0 | 2.09 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.05 Other | | 0.09688 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37166 ave 37166 max 37166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37166 Ave neighs/atom = 320.397 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212792 -507.78167 -507.78167 104.83753 -313.62655 -188.87032 817.00944 -507.78167 0 212800 -507.78386 -507.78386 -335.96851 -390.27234 -658.95449 41.321308 -507.78386 0 212900 -507.78469 -507.78469 -7.1383105 -12.915131 -3.4414995 -5.0583009 -507.78469 0 213000 -507.7847 -507.7847 1.317074 0.9818504 1.56609 1.4032816 -507.7847 0 213100 -507.7847 -507.7847 0.37725976 -0.061377993 0.52710954 0.66604772 -507.7847 0 213200 -507.7847 -507.7847 0.15004287 0.17342311 0.29652519 -0.01981969 -507.7847 0 213300 -507.7847 -507.7847 0.00077255684 0.0013302374 -0.00068967325 0.0016771064 -507.7847 0 213400 -507.7847 -507.7847 -4.5471837e-06 -1.0422614e-05 -9.1383645e-07 -2.3051008e-06 -507.7847 0 213500 -507.7847 -507.7847 -4.32332e-08 3.1910657e-07 6.8497985e-07 -1.133786e-06 -507.7847 0 213507 -507.7847 -507.7847 1.8660407e-07 -4.3690546e-06 5.3549169e-06 -4.2605017e-07 -507.7847 0 Loop time of 1.61595 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.781671822 -507.784696788 -507.784696788 Force two-norm initial, final = 0.744593 5.48202e-09 Force max component initial, final = 0.644936 4.22795e-09 Final line search alpha, max atom move = 1 4.22795e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4437 | 1.4437 | 1.4437 | 0.0 | 89.34 Neigh | 0.040966 | 0.040966 | 0.040966 | 0.0 | 2.54 Comm | 0.032747 | 0.032747 | 0.032747 | 0.0 | 2.03 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.05 Other | | 0.09749 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213507 -507.66465 -507.66465 127.6362 -390.86359 -137.17866 910.95086 -507.66465 0 213600 -507.66846 -507.66846 -23.058626 -31.397927 -14.513673 -23.264277 -507.66846 0 213700 -507.66848 -507.66848 0.047638685 -1.4008641 0.41035147 1.1334287 -507.66848 0 213800 -507.66848 -507.66848 0.10954618 -0.4507435 0.17668547 0.60269657 -507.66848 0 213900 -507.66848 -507.66848 8.9314566e-05 -0.0003449728 0.00037820725 0.00023470925 -507.66848 0 214000 -507.66848 -507.66848 -4.6904022e-08 2.9786481e-07 2.0883924e-07 -6.4741612e-07 -507.66848 0 214100 -507.66848 -507.66848 5.8568332e-09 -1.0576683e-08 -1.548733e-08 4.3634512e-08 -507.66848 0 214200 -507.66848 -507.66848 9.5816479e-09 2.2093734e-08 3.6487823e-09 3.0024271e-09 -507.66848 0 214216 -507.66848 -507.66848 7.0092741e-09 7.6586583e-09 4.9380133e-09 8.4311506e-09 -507.66848 0 Loop time of 1.6516 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.664646959 -507.668483243 -507.668483243 Force two-norm initial, final = 0.83112 9.95088e-12 Force max component initial, final = 0.719241 6.65597e-12 Final line search alpha, max atom move = 1 6.65597e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4744 | 1.4744 | 1.4744 | 0.0 | 89.27 Neigh | 0.040812 | 0.040812 | 0.040812 | 0.0 | 2.47 Comm | 0.033551 | 0.033551 | 0.033551 | 0.0 | 2.03 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.05 Other | | 0.1018 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 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 : 214216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214216 -507.54834 -507.54834 176.11064 -423.30259 -82.720907 1034.3554 -507.54834 0 214300 -507.55356 -507.55356 0.90373739 -9.150247 4.3856382 7.4758209 -507.55356 0 214400 -507.55365 -507.55365 -0.014235596 0.15645397 0.4465205 -0.64568126 -507.55365 0 214500 -507.55365 -507.55365 0.1325935 0.072445708 -0.18074285 0.50607763 -507.55365 0 214600 -507.55365 -507.55365 4.7613902e-05 -1.7071978e-05 0.00012636688 3.3546803e-05 -507.55365 0 214700 -507.55365 -507.55365 -9.3970327e-07 -5.3127213e-07 -3.2128259e-07 -1.9665551e-06 -507.55365 0 214800 -507.55365 -507.55365 3.1483774e-09 2.2614669e-09 1.9672467e-09 5.2164185e-09 -507.55365 0 214868 -507.55365 -507.55365 1.1552306e-10 2.4459538e-09 -2.6756042e-09 5.7621955e-10 -507.55365 0 Loop time of 1.51562 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.548344291 -507.553648722 -507.553648722 Force two-norm initial, final = 0.933833 3.27536e-12 Force max component initial, final = 0.816896 2.11367e-12 Final line search alpha, max atom move = 1 2.11367e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3461 | 1.3461 | 1.3461 | 0.0 | 88.82 Neigh | 0.045661 | 0.045661 | 0.045661 | 0.0 | 3.01 Comm | 0.031407 | 0.031407 | 0.031407 | 0.0 | 2.07 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.05 Other | | 0.09152 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214868 -507.44282 -507.44282 95.290119 -534.49445 -100.62383 920.98864 -507.44282 0 214900 -507.44707 -507.44707 99.791027 20.132227 99.812897 179.42796 -507.44707 0 215000 -507.44738 -507.44738 0.84309609 1.3518038 -0.34399347 1.5214779 -507.44738 0 215100 -507.44739 -507.44739 -0.62487579 -0.84032104 -0.67423228 -0.36007406 -507.44739 0 215200 -507.44739 -507.44739 -0.24617142 0.17463498 -0.43027969 -0.48286954 -507.44739 0 215300 -507.44739 -507.44739 0.022253789 0.03198082 0.01707803 0.017702517 -507.44739 0 215400 -507.44739 -507.44739 0.00026141893 0.0024193381 -7.4517059e-07 -0.0016343362 -507.44739 0 215500 -507.44739 -507.44739 -4.3443242e-07 5.4166606e-07 1.7588824e-07 -2.0208516e-06 -507.44739 0 215600 -507.44739 -507.44739 -1.4995683e-08 -9.0490269e-09 -2.9522485e-08 -6.4155362e-09 -507.44739 0 215700 -507.44739 -507.44739 -4.573891e-09 -3.0142925e-09 -5.8036954e-09 -4.9036853e-09 -507.44739 0 215761 -507.44739 -507.44739 7.8098072e-09 1.9170157e-08 -5.5773758e-09 9.8366408e-09 -507.44739 0 Loop time of 2.06096 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.442823383 -507.44738758 -507.44738758 Force two-norm initial, final = 0.890916 1.76621e-11 Force max component initial, final = 0.727637 1.51533e-11 Final line search alpha, max atom move = 1 1.51533e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8434 | 1.8434 | 1.8434 | 0.0 | 89.44 Neigh | 0.048288 | 0.048288 | 0.048288 | 0.0 | 2.34 Comm | 0.042104 | 0.042104 | 0.042104 | 0.0 | 2.04 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.06 Other | | 0.1258 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215761 -507.3471 -507.3471 -15.833418 -621.92177 -138.61503 713.03655 -507.3471 0 215800 -507.35001 -507.35001 6.635137 29.409217 35.589358 -45.093164 -507.35001 0 215900 -507.35018 -507.35018 -0.58578729 -0.90625897 0.13569641 -0.98679932 -507.35018 0 216000 -507.35019 -507.35019 0.028611647 -0.015514543 -0.018342434 0.11969192 -507.35019 0 216100 -507.35019 -507.35019 -0.001450821 -0.025392023 0.0092139703 0.01182559 -507.35019 0 216200 -507.35019 -507.35019 1.644199e-06 6.1511603e-07 2.2828504e-06 2.0346305e-06 -507.35019 0 216300 -507.35019 -507.35019 4.5668497e-09 2.596635e-08 -6.0616963e-09 -6.2041046e-09 -507.35019 0 216349 -507.35019 -507.35019 9.3422055e-09 6.4306433e-09 -1.3799623e-08 3.5395596e-08 -507.35019 0 Loop time of 1.40164 on 1 procs for 588 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.347095546 -507.350186311 -507.350186311 Force two-norm initial, final = 0.792361 3.05868e-11 Force max component initial, final = 0.563524 2.79711e-11 Final line search alpha, max atom move = 1 2.79711e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2115 | 1.2115 | 1.2115 | 0.0 | 86.43 Neigh | 0.076077 | 0.076077 | 0.076077 | 0.0 | 5.43 Comm | 0.030078 | 0.030078 | 0.030078 | 0.0 | 2.15 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.05 Other | | 0.08311 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 216349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216349 -507.26117 -507.26117 -76.25574 -619.63322 -155.38566 546.25166 -507.26117 0 216400 -507.26316 -507.26316 -1.5810763 -0.36782805 1.7853074 -6.1607082 -507.26316 0 216500 -507.26321 -507.26321 -0.15057443 -0.016694613 -0.040115739 -0.39491293 -507.26321 0 216600 -507.26321 -507.26321 -0.0093815128 -0.010468545 -0.029932962 0.01225697 -507.26321 0 216700 -507.26321 -507.26321 -0.0027886275 -0.0049202702 0.00075552243 -0.0042011348 -507.26321 0 216800 -507.26321 -507.26321 -1.4539291e-06 -1.2483079e-06 -1.729671e-06 -1.3838083e-06 -507.26321 0 216885 -507.26321 -507.26321 -4.3833357e-09 -1.1428433e-08 1.9395265e-08 -2.1116838e-08 -507.26321 0 Loop time of 1.21692 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 = -507.261173233 -507.263214678 -507.263214678 Force two-norm initial, final = 0.692992 2.54794e-11 Force max component initial, final = 0.489815 1.66911e-11 Final line search alpha, max atom move = 1 1.66911e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0792 | 1.0792 | 1.0792 | 0.0 | 88.69 Neigh | 0.038628 | 0.038628 | 0.038628 | 0.0 | 3.17 Comm | 0.025329 | 0.025329 | 0.025329 | 0.0 | 2.08 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.05 Other | | 0.07297 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216885 -507.18765 -507.18765 -92.115251 -536.64888 -159.78309 420.08622 -507.18765 0 216900 -507.18878 -507.18878 153.76745 130.91315 254.946 75.44319 -507.18878 0 217000 -507.18895 -507.18895 1.0111983 1.8651976 -3.8219304 4.9903276 -507.18895 0 217100 -507.18895 -507.18895 -0.32648402 0.94146603 -0.41102103 -1.5098971 -507.18895 0 217200 -507.18895 -507.18895 -0.20360643 -0.62633296 -0.87440319 0.88991687 -507.18895 0 217300 -507.18895 -507.18895 0.002750923 -0.011906522 -0.018913443 0.039072734 -507.18895 0 217324 -507.18895 -507.18895 0.0061650767 0.014646132 0.020562024 -0.016712926 -507.18895 0 Loop time of 1.03571 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.187647693 -507.188949354 -507.188949354 Force two-norm initial, final = 0.575634 2.40347e-05 Force max component initial, final = 0.424284 1.62577e-05 Final line search alpha, max atom move = 1 1.62577e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91591 | 0.91591 | 0.91591 | 0.0 | 88.43 Neigh | 0.033953 | 0.033953 | 0.033953 | 0.0 | 3.28 Comm | 0.02143 | 0.02143 | 0.02143 | 0.0 | 2.07 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.06 Other | | 0.06369 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6129 ave 6129 max 6129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 217324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217324 -507.1295 -507.1295 -71.848806 -383.38908 -156.49544 324.3381 -507.1295 0 217400 -507.13026 -507.13026 4.9206471 1.34325 10.099725 3.3189666 -507.13026 0 217500 -507.13027 -507.13027 -2.2359674 -0.83443499 -3.8180798 -2.0553875 -507.13027 0 217600 -507.13027 -507.13027 -0.41891773 -0.58322809 -0.067087083 -0.60643801 -507.13027 0 217616 -507.13027 -507.13027 -0.082732245 -0.02554637 -0.10725282 -0.11539754 -507.13027 0 Loop time of 0.720593 on 1 procs for 292 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.129495252 -507.130270687 -507.130270687 Force two-norm initial, final = 0.433334 0.000184268 Force max component initial, final = 0.303151 9.12415e-05 Final line search alpha, max atom move = 1 9.12415e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6238 | 0.6238 | 0.6238 | 0.0 | 86.57 Neigh | 0.03779 | 0.03779 | 0.03779 | 0.0 | 5.24 Comm | 0.015463 | 0.015463 | 0.015463 | 0.0 | 2.15 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.05 Other | | 0.0431 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 Neighbor list builds = 45 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 : 217616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217616 -507.08916 -507.08916 -28.896918 -196.0173 -135.1804 244.50695 -507.08916 0 217700 -507.08956 -507.08956 -1.5449892 -1.7747879 -1.6047079 -1.2554716 -507.08956 0 217800 -507.08956 -507.08956 -0.40929496 -0.95469529 -0.036422797 -0.23676678 -507.08956 0 217900 -507.08956 -507.08956 0.00010844182 -0.004302661 0.0072846697 -0.0026566832 -507.08956 0 218000 -507.08956 -507.08956 1.5137225e-06 6.6291058e-06 -1.3414031e-06 -7.4653513e-07 -507.08956 0 218100 -507.08956 -507.08956 6.2545398e-10 9.3153096e-09 3.6976603e-09 -1.1136608e-08 -507.08956 0 218191 -507.08956 -507.08956 4.9225279e-09 1.4578796e-09 6.536965e-09 6.772739e-09 -507.08956 0 Loop time of 1.30806 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.089158827 -507.089562582 -507.089562582 Force two-norm initial, final = 0.283217 9.03338e-12 Force max component initial, final = 0.193356 5.35576e-12 Final line search alpha, max atom move = 1 5.35576e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1695 | 1.1695 | 1.1695 | 0.0 | 89.41 Neigh | 0.030111 | 0.030111 | 0.030111 | 0.0 | 2.30 Comm | 0.02693 | 0.02693 | 0.02693 | 0.0 | 2.06 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.05 Other | | 0.08067 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 218191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218191 -507.06749 -507.06749 3.9608471 -54.539018 -89.944819 156.36638 -507.06749 0 218200 -507.06759 -507.06759 4.082409 19.300536 -19.335776 12.282467 -507.06759 0 218300 -507.06763 -507.06763 0.0043315633 1.2651701 -0.52488735 -0.72728806 -507.06763 0 218400 -507.06763 -507.06763 -0.012599551 -0.07402296 0.070847432 -0.034623126 -507.06763 0 218500 -507.06763 -507.06763 -0.00012462641 -0.0036195997 0.0035258709 -0.00028015048 -507.06763 0 218600 -507.06763 -507.06763 6.8119163e-07 -2.7831251e-06 -1.0637159e-05 1.5463859e-05 -507.06763 0 218700 -507.06763 -507.06763 2.3605198e-08 1.0723524e-08 1.9139698e-08 4.0952371e-08 -507.06763 0 218759 -507.06763 -507.06763 -3.7409605e-09 -3.7398757e-09 -4.9933285e-09 -2.4896773e-09 -507.06763 0 Loop time of 1.30598 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.067488876 -507.067626332 -507.067626332 Force two-norm initial, final = 0.156554 1.23547e-11 Force max component initial, final = 0.123667 3.94944e-12 Final line search alpha, max atom move = 1 3.94944e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1859 | 1.1859 | 1.1859 | 0.0 | 90.80 Neigh | 0.010673 | 0.010673 | 0.010673 | 0.0 | 0.82 Comm | 0.026014 | 0.026014 | 0.026014 | 0.0 | 1.99 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.05 Other | | 0.08256 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 218759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218759 -507.06366 -507.06366 21.055308 40.16122 -31.391546 54.396251 -507.06366 0 218800 -507.06367 -507.06367 -1.6450648 7.4313094 -10.739784 -1.6267196 -507.06367 0 218900 -507.06367 -507.06367 -0.083108981 -0.068964879 -0.098479035 -0.081883029 -507.06367 0 219000 -507.06367 -507.06367 7.8259749e-05 4.9427126e-05 3.97327e-05 0.00014561942 -507.06367 0 219100 -507.06367 -507.06367 2.2964279e-09 -1.0223819e-07 3.0441517e-07 -1.952877e-07 -507.06367 0 219200 -507.06367 -507.06367 1.8222465e-09 6.7029669e-09 7.7857577e-09 -9.0219851e-09 -507.06367 0 219258 -507.06367 -507.06367 4.0810706e-09 -7.8663868e-10 -3.8239701e-10 1.3412247e-08 -507.06367 0 Loop time of 1.12275 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.063659944 -507.063671022 -507.063671022 Force two-norm initial, final = 0.0601443 1.10419e-11 Force max component initial, final = 0.043024 1.06083e-11 Final line search alpha, max atom move = 1 1.06083e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0237 | 1.0237 | 1.0237 | 0.0 | 91.18 Neigh | 0.003423 | 0.003423 | 0.003423 | 0.0 | 0.30 Comm | 0.022037 | 0.022037 | 0.022037 | 0.0 | 1.96 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.05 Other | | 0.07289 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219258 -507.07807 -507.07807 33.278521 131.94551 27.74592 -59.855864 -507.07807 0 219300 -507.07813 -507.07813 -10.992685 5.1357439 -28.415415 -9.6983842 -507.07813 0 219400 -507.07813 -507.07813 0.3905985 2.077896 0.32496055 -1.2310611 -507.07813 0 219500 -507.07813 -507.07813 -0.16936323 -0.19200998 -0.050165253 -0.26591445 -507.07813 0 219600 -507.07813 -507.07813 -0.0014571324 0.013839009 -0.0050742098 -0.013136196 -507.07813 0 219700 -507.07813 -507.07813 0.00035517154 0.00039650725 0.00030304537 0.00036596201 -507.07813 0 219800 -507.07813 -507.07813 4.2327406e-06 1.5648264e-05 -5.2205455e-06 2.2705031e-06 -507.07813 0 219900 -507.07813 -507.07813 -1.6679213e-08 -3.8611644e-08 -1.8014763e-09 -9.624519e-09 -507.07813 0 219954 -507.07813 -507.07813 1.115976e-09 1.415674e-08 -6.5958458e-09 -4.2129666e-09 -507.07813 0 Loop time of 1.51544 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.078072143 -507.078133038 -507.078133038 Force two-norm initial, final = 0.122052 1.35119e-11 Force max component initial, final = 0.104364 1.11968e-11 Final line search alpha, max atom move = 1 1.11968e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3823 | 1.3823 | 1.3823 | 0.0 | 91.22 Neigh | 0.0071292 | 0.0071292 | 0.0071292 | 0.0 | 0.47 Comm | 0.030383 | 0.030383 | 0.030383 | 0.0 | 2.00 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.05 Other | | 0.09465 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219954 -507.11276 -507.11276 38.176317 230.56894 74.480663 -190.52065 -507.11276 0 220000 -507.11307 -507.11307 2.2851841 -1.2940469 1.0485703 7.1010289 -507.11307 0 220100 -507.11307 -507.11307 -1.5214872 -1.401149 -2.1859903 -0.97732223 -507.11307 0 220200 -507.11307 -507.11307 -0.23945586 -0.25347526 -0.27078644 -0.19410587 -507.11307 0 220300 -507.11307 -507.11307 -0.0041315464 0.037848328 -0.011863628 -0.038379339 -507.11307 0 220400 -507.11307 -507.11307 0.000614323 0.0027858654 0.0024502753 -0.0033931717 -507.11307 0 220500 -507.11307 -507.11307 2.5478625e-05 3.3646431e-05 3.3657531e-05 9.1319136e-06 -507.11307 0 220600 -507.11307 -507.11307 4.8405275e-06 5.2981785e-06 6.427395e-06 2.7960089e-06 -507.11307 0 220700 -507.11307 -507.11307 -2.338594e-08 -1.2197706e-07 -6.233473e-08 1.1415397e-07 -507.11307 0 220773 -507.11307 -507.11307 4.8463354e-09 3.154921e-09 5.6195785e-09 5.7645069e-09 -507.11307 0 Loop time of 1.85546 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.112764292 -507.113074081 -507.113074081 Force two-norm initial, final = 0.255202 1.00621e-11 Force max component initial, final = 0.182367 4.55949e-12 Final line search alpha, max atom move = 1 4.55949e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6769 | 1.6769 | 1.6769 | 0.0 | 90.38 Neigh | 0.023615 | 0.023615 | 0.023615 | 0.0 | 1.27 Comm | 0.037405 | 0.037405 | 0.037405 | 0.0 | 2.02 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.05 Other | | 0.1164 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 220773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220773 -507.16839 -507.16839 52.535698 377.18933 98.464026 -318.04626 -507.16839 0 220800 -507.16906 -507.16906 -24.712991 10.470988 -90.255726 5.645765 -507.16906 0 220900 -507.16912 -507.16912 0.071794227 0.091249862 -0.045219237 0.16935206 -507.16912 0 221000 -507.16912 -507.16912 -0.11551009 -0.23112609 -0.14939914 0.033994958 -507.16912 0 221100 -507.16912 -507.16912 0.069174596 0.064758755 0.086466467 0.056298565 -507.16912 0 221200 -507.16912 -507.16912 -0.00045163612 -0.0010207422 0.00016160227 -0.00049576842 -507.16912 0 221300 -507.16912 -507.16912 -1.0464132e-06 -4.7527908e-08 -7.5454807e-07 -2.3371637e-06 -507.16912 0 221400 -507.16912 -507.16912 -9.7144086e-10 -1.931483e-09 -2.8419006e-10 -6.9864955e-10 -507.16912 0 221404 -507.16912 -507.16912 8.5689268e-10 -1.1631347e-09 1.5760489e-11 3.7180523e-09 -507.16912 0 Loop time of 1.43205 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.168386935 -507.169116119 -507.169116119 Force two-norm initial, final = 0.4136 5.49743e-12 Force max component initial, final = 0.298311 2.94065e-12 Final line search alpha, max atom move = 1 2.94065e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2836 | 1.2836 | 1.2836 | 0.0 | 89.63 Neigh | 0.028649 | 0.028649 | 0.028649 | 0.0 | 2.00 Comm | 0.029337 | 0.029337 | 0.029337 | 0.0 | 2.05 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.05 Other | | 0.08949 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 221404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221404 -507.24346 -507.24346 56.405971 509.16922 105.3736 -445.3249 -507.24346 0 221500 -507.24475 -507.24475 -2.8754529 10.742702 -13.790858 -5.5782023 -507.24475 0 221600 -507.24477 -507.24477 -0.36004737 -0.29267706 -0.49673149 -0.29073355 -507.24477 0 221700 -507.24477 -507.24477 0.0067534838 -0.085144742 0.095928228 0.0094769649 -507.24477 0 221800 -507.24477 -507.24477 -0.0038436817 -0.06146638 -0.0097121831 0.059647518 -507.24477 0 221900 -507.24477 -507.24477 -0.037515011 -0.039570968 -0.048722392 -0.024251672 -507.24477 0 222000 -507.24477 -507.24477 -0.00043638688 -0.00089512133 3.0572913e-05 -0.00044461222 -507.24477 0 222100 -507.24477 -507.24477 -2.4891476e-06 3.8132367e-08 2.8584587e-07 -7.791421e-06 -507.24477 0 222200 -507.24477 -507.24477 -7.1793775e-09 1.5493108e-08 -1.8627596e-08 -1.8403645e-08 -507.24477 0 222240 -507.24477 -507.24477 -1.6262916e-09 2.583965e-09 -1.0150511e-09 -6.4477888e-09 -507.24477 0 Loop time of 1.88896 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 = -507.243455634 -507.244766634 -507.244766634 Force two-norm initial, final = 0.561701 1.00421e-11 Force max component initial, final = 0.402642 5.09912e-12 Final line search alpha, max atom move = 1 5.09912e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6685 | 1.6685 | 1.6685 | 0.0 | 88.33 Neigh | 0.063131 | 0.063131 | 0.063131 | 0.0 | 3.34 Comm | 0.040033 | 0.040033 | 0.040033 | 0.0 | 2.12 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.05 Other | | 0.1161 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 222240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222240 -507.3354 -507.3354 40.749009 592.50049 108.10796 -578.36143 -507.3354 0 222300 -507.33742 -507.33742 -38.649212 -24.966126 -69.017758 -21.963753 -507.33742 0 222400 -507.33746 -507.33746 -8.1435583 -15.349161 -11.261894 2.1803802 -507.33746 0 222500 -507.33746 -507.33746 -0.49405972 -0.11030975 -1.701767 0.3298976 -507.33746 0 222600 -507.33746 -507.33746 0.045970124 -1.655832 1.6765206 0.11722178 -507.33746 0 222700 -507.33746 -507.33746 0.15704595 0.19924916 0.024183394 0.2477053 -507.33746 0 222800 -507.33746 -507.33746 0.00019500349 -0.00014975054 0.00049918055 0.00023558046 -507.33746 0 222900 -507.33746 -507.33746 1.357544e-06 3.3841018e-06 3.4369151e-06 -2.7483848e-06 -507.33746 0 223000 -507.33746 -507.33746 -2.4897327e-07 2.026452e-08 -4.7195518e-07 -2.9522916e-07 -507.33746 0 223089 -507.33746 -507.33746 -1.679921e-09 -2.220001e-09 -1.1994711e-09 -1.620291e-09 -507.33746 0 Loop time of 1.93861 on 1 procs for 849 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.335395392 -507.33746398 -507.33746398 Force two-norm initial, final = 0.686114 3.28374e-12 Force max component initial, final = 0.468465 1.75463e-12 Final line search alpha, max atom move = 1 1.75463e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7345 | 1.7345 | 1.7345 | 0.0 | 89.47 Neigh | 0.041491 | 0.041491 | 0.041491 | 0.0 | 2.14 Comm | 0.040073 | 0.040073 | 0.040073 | 0.0 | 2.07 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.05 Other | | 0.1214 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223089 -507.44161 -507.44161 -6.7842622 613.8993 103.43181 -737.6839 -507.44161 0 223100 -507.44394 -507.44394 26.531013 -20.57893 183.99417 -83.822195 -507.44394 0 223200 -507.44467 -507.44467 -11.542326 6.2641801 30.864392 -71.75555 -507.44467 0 223300 -507.44471 -507.44471 -1.7454922 -1.0923868 1.1354579 -5.2795478 -507.44471 0 223400 -507.44471 -507.44471 0.035942206 -1.495317 0.49148118 1.1116624 -507.44471 0 223500 -507.44471 -507.44471 0.0087633293 0.0074054526 0.0044756454 0.01440889 -507.44471 0 223600 -507.44471 -507.44471 -0.0010482115 0.0011436155 -0.00037291971 -0.0039153304 -507.44471 0 223700 -507.44471 -507.44471 1.723611e-06 -5.8942669e-07 2.0590725e-06 3.7011873e-06 -507.44471 0 223775 -507.44471 -507.44471 -7.4176867e-09 -8.1878368e-08 1.4826059e-07 -8.8635286e-08 -507.44471 0 Loop time of 1.72577 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.441606213 -507.444709674 -507.444709674 Force two-norm initial, final = 0.795579 1.96628e-10 Force max component initial, final = 0.583143 1.17182e-10 Final line search alpha, max atom move = 1 1.17182e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4236 | 1.4236 | 1.4236 | 0.0 | 82.49 Neigh | 0.15788 | 0.15788 | 0.15788 | 0.0 | 9.15 Comm | 0.041296 | 0.041296 | 0.041296 | 0.0 | 2.39 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.05 Other | | 0.1019 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 187 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223775 -507.5608 -507.5608 -105.09136 558.53424 82.309819 -956.11812 -507.5608 0 223800 -507.56499 -507.56499 -17.879503 -223.1728 -18.370145 187.90443 -507.56499 0 223900 -507.56543 -507.56543 4.9672797 23.339529 1.923128 -10.360818 -507.56543 0 224000 -507.56545 -507.56545 3.6515447 4.7601318 2.1118843 4.0826179 -507.56545 0 224100 -507.56545 -507.56545 -0.4071512 -1.8874608 0.040278522 0.6257287 -507.56545 0 224200 -507.56545 -507.56545 -0.07268081 -0.23453916 0.086898123 -0.070401394 -507.56545 0 224300 -507.56545 -507.56545 -0.013976137 -0.010695447 -0.015150636 -0.016082329 -507.56545 0 224354 -507.56545 -507.56545 -0.022021519 -0.030208568 -0.011441156 -0.024414834 -507.56545 0 Loop time of 1.39942 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.560795619 -507.565449714 -507.565449714 Force two-norm initial, final = 0.917379 3.21722e-05 Force max component initial, final = 0.755629 2.38618e-05 Final line search alpha, max atom move = 1 2.38618e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1961 | 1.1961 | 1.1961 | 0.0 | 85.47 Neigh | 0.086177 | 0.086177 | 0.086177 | 0.0 | 6.16 Comm | 0.031615 | 0.031615 | 0.031615 | 0.0 | 2.26 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.05 Other | | 0.08466 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224354 -507.69377 -507.69377 -225.03254 436.60947 49.514693 -1161.2218 -507.69377 0 224400 -507.69938 -507.69938 25.863522 35.27112 69.175403 -26.855956 -507.69938 0 224500 -507.69969 -507.69969 23.648439 55.416996 40.177501 -24.649182 -507.69969 0 224600 -507.69972 -507.69972 9.5421416 10.518543 10.262414 7.845468 -507.69972 0 224700 -507.69972 -507.69972 -3.3877855 -5.1691371 -4.8073932 -0.18682636 -507.69972 0 224800 -507.69972 -507.69972 -0.53001159 0.1148843 -1.1745613 -0.5303578 -507.69972 0 224900 -507.69972 -507.69972 -0.028828212 0.18280181 -0.43652641 0.16723997 -507.69972 0 225000 -507.69972 -507.69972 0.016948398 0.039247284 -0.0034266733 0.015024582 -507.69972 0 225100 -507.69972 -507.69972 -0.0037293306 0.00068195786 -0.00093486119 -0.010935088 -507.69972 0 225200 -507.69972 -507.69972 -2.3917263e-07 2.021012e-06 -1.8824984e-06 -8.5603147e-07 -507.69972 0 225300 -507.69972 -507.69972 -3.63561e-09 -4.9509329e-09 -7.5134515e-09 1.5575544e-09 -507.69972 0 225318 -507.69972 -507.69972 6.8536103e-09 2.2708742e-09 1.0651277e-08 7.6386794e-09 -507.69972 0 Loop time of 2.37471 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.693768738 -507.699722772 -507.699722772 Force two-norm initial, final = 1.02682 1.13796e-11 Force max component initial, final = 0.917413 8.4123e-12 Final line search alpha, max atom move = 1 8.4123e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9696 | 1.9696 | 1.9696 | 0.0 | 82.94 Neigh | 0.20737 | 0.20737 | 0.20737 | 0.0 | 8.73 Comm | 0.055696 | 0.055696 | 0.055696 | 0.0 | 2.35 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.05 Other | | 0.1407 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 238 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225318 -507.836 -507.836 -192.8529 413.56079 85.995141 -1078.1146 -507.836 0 225400 -507.84038 -507.84038 22.5543 42.709905 18.987241 5.9657527 -507.84038 0 225500 -507.84047 -507.84047 -8.6270866 -7.3229077 1.6399184 -20.19827 -507.84047 0 225600 -507.84048 -507.84048 -3.7311472 -4.0145458 -5.6336862 -1.5452096 -507.84048 0 225700 -507.84048 -507.84048 0.10293841 -0.46943763 0.050863225 0.72738964 -507.84048 0 225800 -507.84048 -507.84048 -0.15098522 -0.49880086 0.29758717 -0.25174196 -507.84048 0 225900 -507.84048 -507.84048 -1.0268791 -1.0453686 -0.071638274 -1.9636303 -507.84048 0 226000 -507.84048 -507.84048 -0.10364039 -0.071496543 -0.11728821 -0.12213641 -507.84048 0 226100 -507.84048 -507.84048 -0.1430297 -0.055259174 -0.024855235 -0.3489747 -507.84048 0 226200 -507.84048 -507.84048 0.0003200325 -0.00035002345 -0.00024815329 0.0015582742 -507.84048 0 226300 -507.84048 -507.84048 4.0395264e-05 0.00014263814 -1.2977101e-06 -2.0154635e-05 -507.84048 0 226400 -507.84048 -507.84048 -5.2960476e-07 -1.1723498e-06 -1.0442389e-06 6.2777436e-07 -507.84048 0 226500 -507.84048 -507.84048 -5.2295302e-09 -1.5282805e-08 5.7741674e-09 -6.1799531e-09 -507.84048 0 226600 -507.84048 -507.84048 -2.1866884e-10 -4.5667201e-09 -3.0332839e-09 6.9439975e-09 -507.84048 0 226617 -507.84048 -507.84048 7.0158136e-10 8.7341991e-09 -4.0592563e-11 -6.5888624e-09 -507.84048 0 Loop time of 3.08102 on 1 procs for 1299 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.836003385 -507.840477828 -507.840477828 Force two-norm initial, final = 0.955369 8.82594e-12 Force max component initial, final = 0.851424 6.89462e-12 Final line search alpha, max atom move = 1 6.89462e-12 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6119 | 2.6119 | 2.6119 | 0.0 | 84.77 Neigh | 0.2122 | 0.2122 | 0.2122 | 0.0 | 6.89 Comm | 0.069936 | 0.069936 | 0.069936 | 0.0 | 2.27 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.01 Modify | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.05 Other | | 0.1851 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 258 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226617 -507.97246 -507.97246 -148.79338 362.25476 141.96749 -950.6024 -507.97246 0 226700 -507.97568 -507.97568 -5.7668356 -21.552752 -20.08994 24.342185 -507.97568 0 226800 -507.97569 -507.97569 1.9440857 4.2062867 -1.1450614 2.7710319 -507.97569 0 226900 -507.97569 -507.97569 0.89384459 1.930272 0.094094925 0.65716682 -507.97569 0 227000 -507.97569 -507.97569 -0.053034613 0.013645756 0.55287227 -0.72562186 -507.97569 0 227100 -507.97569 -507.97569 -0.00045963532 0.00010732893 -0.00048938569 -0.0009968492 -507.97569 0 227200 -507.97569 -507.97569 -1.5472856e-06 -4.3150481e-06 3.9785974e-06 -4.305406e-06 -507.97569 0 227300 -507.97569 -507.97569 -7.5269513e-08 -9.8684647e-08 -2.1191418e-07 8.479029e-08 -507.97569 0 227313 -507.97569 -507.97569 2.0291385e-06 1.1214311e-06 2.4880803e-06 2.4779043e-06 -507.97569 0 Loop time of 1.54859 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.972459983 -507.97569476 -507.97569476 Force two-norm initial, final = 0.845538 2.91403e-09 Force max component initial, final = 0.750528 1.96405e-09 Final line search alpha, max atom move = 1 1.96405e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3643 | 1.3643 | 1.3643 | 0.0 | 88.10 Neigh | 0.054877 | 0.054877 | 0.054877 | 0.0 | 3.54 Comm | 0.032905 | 0.032905 | 0.032905 | 0.0 | 2.12 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.06 Other | | 0.09542 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37270 ave 37270 max 37270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37270 Ave neighs/atom = 321.293 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 : 227313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227313 -508.09588 -508.09588 -214.27919 167.64256 155.75971 -966.23985 -508.09588 0 227400 -508.09906 -508.09906 -6.3940336 0.21303481 -3.7073301 -15.687805 -508.09906 0 227500 -508.0991 -508.0991 -7.2910869 -1.9141323 -7.1772893 -12.781839 -508.0991 0 227585 -508.0991 -508.0991 0.23958015 0.266004 0.36114745 0.091588995 -508.0991 0 Loop time of 0.716123 on 1 procs for 272 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.095878863 -508.099102727 -508.099102727 Force two-norm initial, final = 0.818224 0.000416538 Force max component initial, final = 0.762738 0.000285015 Final line search alpha, max atom move = 1 0.000285015 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56189 | 0.56189 | 0.56189 | 0.0 | 78.46 Neigh | 0.095331 | 0.095331 | 0.095331 | 0.0 | 13.31 Comm | 0.018427 | 0.018427 | 0.018427 | 0.0 | 2.57 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.04 Other | | 0.04012 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37242 ave 37242 max 37242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37242 Ave neighs/atom = 321.052 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 : 227585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227585 -508.20555 -508.20555 -324.38801 -123.60278 157.23606 -1006.7973 -508.20555 0 227600 -508.20836 -508.20836 49.67098 -253.21512 101.83555 300.39251 -508.20836 0 227700 -508.20889 -508.20889 -1.3403143 -1.2174561 -1.4043536 -1.3991333 -508.20889 0 227800 -508.20889 -508.20889 -1.9445567 -3.0052726 -1.2265792 -1.6018181 -508.20889 0 227900 -508.20889 -508.20889 -0.057902509 -0.68582579 0.85967616 -0.3475579 -508.20889 0 228000 -508.20889 -508.20889 -0.00050087287 0.0027033801 -0.0084909604 0.0042849616 -508.20889 0 228100 -508.20889 -508.20889 -4.5431315e-05 -0.00025590574 0.0002474761 -0.00012786431 -508.20889 0 228200 -508.20889 -508.20889 -8.9175425e-07 4.6622052e-06 1.9269946e-05 -2.6607414e-05 -508.20889 0 228300 -508.20889 -508.20889 -4.2158815e-07 -2.0223867e-07 -6.575996e-07 -4.0492617e-07 -508.20889 0 228400 -508.20889 -508.20889 -4.6003015e-09 -2.4692286e-09 -3.8476402e-09 -7.4840356e-09 -508.20889 0 228436 -508.20889 -508.20889 2.1014637e-09 8.8362896e-09 -6.3667542e-10 -1.8952231e-09 -508.20889 0 Loop time of 1.95999 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 = -508.205546054 -508.208894058 -508.208894058 Force two-norm initial, final = 0.843649 7.24236e-12 Force max component initial, final = 0.794591 6.97206e-12 Final line search alpha, max atom move = 1 6.97206e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7344 | 1.7344 | 1.7344 | 0.0 | 88.49 Neigh | 0.058082 | 0.058082 | 0.058082 | 0.0 | 2.96 Comm | 0.041615 | 0.041615 | 0.041615 | 0.0 | 2.12 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.05 Other | | 0.1246 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 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 : 228436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228436 -508.29877 -508.29877 -326.59402 -369.70185 236.11769 -846.19789 -508.29877 0 228500 -508.30089 -508.30089 -90.653917 -92.47567 -116.009 -63.477079 -508.30089 0 228600 -508.30094 -508.30094 2.0088688 3.5670028 1.3760155 1.0835882 -508.30094 0 228700 -508.30094 -508.30094 2.689178 0.93890852 3.1578316 3.9707939 -508.30094 0 228800 -508.30094 -508.30094 -0.050284673 -0.28816003 0.35277088 -0.21546487 -508.30094 0 228900 -508.30094 -508.30094 -0.017147225 -0.099919384 0.020883371 0.027594339 -508.30094 0 229000 -508.30094 -508.30094 -0.004074002 -0.0039750055 -0.0034964951 -0.0047505054 -508.30094 0 229100 -508.30094 -508.30094 -3.5806202e-06 1.4650772e-07 6.0787031e-06 -1.6967072e-05 -508.30094 0 229200 -508.30094 -508.30094 -1.9118605e-07 -1.97882e-07 -4.9146582e-07 1.1578969e-07 -508.30094 0 229300 -508.30094 -508.30094 -6.8885526e-09 -3.2424724e-09 -1.2969414e-08 -4.4537715e-09 -508.30094 0 229306 -508.30094 -508.30094 -9.9746869e-10 -1.2420356e-09 -8.215362e-10 -9.2883422e-10 -508.30094 0 Loop time of 1.98607 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.298765267 -508.30093682 -508.30093682 Force two-norm initial, final = 0.775641 2.71544e-12 Force max component initial, final = 0.667671 9.79894e-13 Final line search alpha, max atom move = 1 9.79894e-13 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7544 | 1.7544 | 1.7544 | 0.0 | 88.34 Neigh | 0.064378 | 0.064378 | 0.064378 | 0.0 | 3.24 Comm | 0.042856 | 0.042856 | 0.042856 | 0.0 | 2.16 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.05 Other | | 0.1231 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229306 -508.36714 -508.36714 -227.48035 -524.37055 348.57318 -506.64368 -508.36714 0 229400 -508.3679 -508.3679 -20.441 -28.909108 -17.940659 -14.473231 -508.3679 0 229500 -508.36791 -508.36791 -2.0855875 -3.0527471 0.65897244 -3.8629879 -508.36791 0 229600 -508.36791 -508.36791 -3.876674 -4.385327 -1.4706043 -5.7740906 -508.36791 0 229700 -508.36791 -508.36791 0.17515822 -1.0337064 0.8915213 0.66765975 -508.36791 0 229800 -508.36791 -508.36791 0.0085736729 -0.046136626 0.041791652 0.030065993 -508.36791 0 229900 -508.36791 -508.36791 0.043171031 -0.023405787 0.073895622 0.079023256 -508.36791 0 229943 -508.36791 -508.36791 -0.056886249 -0.066531009 -0.05445567 -0.049672067 -508.36791 0 Loop time of 1.46327 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.367143403 -508.367908405 -508.367908405 Force two-norm initial, final = 0.646466 8.49499e-05 Force max component initial, final = 0.413651 5.2487e-05 Final line search alpha, max atom move = 1 5.2487e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2753 | 1.2753 | 1.2753 | 0.0 | 87.15 Neigh | 0.065365 | 0.065365 | 0.065365 | 0.0 | 4.47 Comm | 0.031948 | 0.031948 | 0.031948 | 0.0 | 2.18 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.05 Other | | 0.08971 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229943 -508.40446 -508.40446 -88.436604 -572.17945 431.79333 -124.92369 -508.40446 0 230000 -508.40462 -508.40462 -5.7432664 7.7489631 4.9728887 -29.951651 -508.40462 0 230100 -508.40462 -508.40462 0.021798474 -3.8808948 1.0755638 2.8707265 -508.40462 0 230200 -508.40462 -508.40462 -1.8338636 -2.6570098 0.41650966 -3.2610905 -508.40462 0 230300 -508.40462 -508.40462 -4.0536182 -4.5769789 -0.6417167 -6.9421591 -508.40462 0 230400 -508.40462 -508.40462 -0.073335879 -0.039334152 -0.11876555 -0.061907936 -508.40462 0 230500 -508.40462 -508.40462 0.00061674904 0.0012878879 0.00023847167 0.00032388761 -508.40462 0 230600 -508.40462 -508.40462 -0.00018230693 -0.00010076966 -0.00020701556 -0.00023913557 -508.40462 0 230700 -508.40462 -508.40462 4.9207944e-07 6.3842245e-07 4.1500213e-07 4.2281375e-07 -508.40462 0 230800 -508.40462 -508.40462 -7.0952478e-09 2.1395338e-09 1.8299334e-09 -2.5255211e-08 -508.40462 0 230876 -508.40462 -508.40462 8.407804e-10 -5.8535799e-10 4.5007914e-10 2.6576201e-09 -508.40462 0 Loop time of 2.0476 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.404461961 -508.40462429 -508.40462429 Force two-norm initial, final = 0.574655 3.16087e-12 Force max component initial, final = 0.451303 2.09614e-12 Final line search alpha, max atom move = 1 2.09614e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8635 | 1.8635 | 1.8635 | 0.0 | 91.01 Neigh | 0.012329 | 0.012329 | 0.012329 | 0.0 | 0.60 Comm | 0.040851 | 0.040851 | 0.040851 | 0.0 | 2.00 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.05 Other | | 0.1296 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37282 ave 37282 max 37282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37282 Ave neighs/atom = 321.397 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230876 -508.40984 -508.40984 47.527789 -531.88243 478.25731 196.20848 -508.40984 0 230900 -508.41009 -508.41009 4.6123263 10.199847 6.8306893 -3.1935575 -508.41009 0 231000 -508.4101 -508.4101 0.75060005 3.0513246 -1.0243062 0.22478178 -508.4101 0 231100 -508.4101 -508.4101 0.48403146 1.2341069 -0.32566581 0.54365325 -508.4101 0 231200 -508.4101 -508.4101 -0.12284642 -0.39459001 0.44081778 -0.41476702 -508.4101 0 231300 -508.4101 -508.4101 -0.4268562 -0.34485892 -0.64352991 -0.29217977 -508.4101 0 231400 -508.4101 -508.4101 -0.0012932682 -0.0012141729 0.0011407395 -0.0038063711 -508.4101 0 231500 -508.4101 -508.4101 -4.7345132e-07 2.4046734e-06 9.5566137e-07 -4.7806887e-06 -508.4101 0 231600 -508.4101 -508.4101 -1.5874914e-07 -2.3406532e-07 -9.8399745e-08 -1.4378236e-07 -508.4101 0 231700 -508.4101 -508.4101 5.7258508e-08 1.0926248e-07 -8.1206755e-09 7.0633718e-08 -508.4101 0 231750 -508.4101 -508.4101 -2.0505439e-10 -3.5774381e-09 6.4412725e-10 2.3181477e-09 -508.4101 0 Loop time of 1.91081 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.409840274 -508.410102486 -508.410102486 Force two-norm initial, final = 0.587835 4.71543e-12 Force max component initial, final = 0.419498 2.8224e-12 Final line search alpha, max atom move = 1 2.8224e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7376 | 1.7376 | 1.7376 | 0.0 | 90.93 Neigh | 0.013678 | 0.013678 | 0.013678 | 0.0 | 0.72 Comm | 0.038291 | 0.038291 | 0.038291 | 0.0 | 2.00 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.05 Other | | 0.12 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 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 : 231750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231750 -508.35369 -508.35369 158.73006 77.536415 19.112846 379.54092 -508.35369 0 231800 -508.354 -508.354 1.5940484 6.0303103 -1.8368242 0.58865894 -508.354 0 231900 -508.35401 -508.35401 -0.68603522 -0.19039478 1.0027295 -2.8704403 -508.35401 0 232000 -508.35401 -508.35401 -0.0037600829 -0.0036949253 -0.004587448 -0.0029978754 -508.35401 0 232100 -508.35401 -508.35401 -0.00016560672 -0.00017528167 -0.00019809412 -0.00012344435 -508.35401 0 232200 -508.35401 -508.35401 1.3767862e-07 6.2152882e-07 -3.5959073e-07 1.5109776e-07 -508.35401 0 232266 -508.35401 -508.35401 9.0301884e-10 4.948328e-10 5.5473073e-09 -3.3330836e-09 -508.35401 0 Loop time of 1.09935 on 1 procs for 516 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.353691449 -508.35400998 -508.35400998 Force two-norm initial, final = 0.314519 6.43099e-12 Force max component initial, final = 0.299353 4.37579e-12 Final line search alpha, max atom move = 1 4.37579e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98402 | 0.98402 | 0.98402 | 0.0 | 89.51 Neigh | 0.025141 | 0.025141 | 0.025141 | 0.0 | 2.29 Comm | 0.022666 | 0.022666 | 0.022666 | 0.0 | 2.06 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.05 Other | | 0.06682 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232266 -508.32686 -508.32686 116.3427 -507.98055 446.15721 410.85143 -508.32686 0 232300 -508.32739 -508.32739 38.311678 80.322246 -4.2801261 38.892915 -508.32739 0 232400 -508.32742 -508.32742 0.27620176 0.28619234 -0.3213297 0.86374263 -508.32742 0 232500 -508.32742 -508.32742 0.034509285 -0.055274153 0.11064387 0.048158133 -508.32742 0 232600 -508.32742 -508.32742 0.042910889 0.098462625 -0.090729781 0.12099982 -508.32742 0 232700 -508.32742 -508.32742 0.00041215808 -0.049286915 0.011166615 0.039356774 -508.32742 0 232800 -508.32742 -508.32742 5.8527565e-05 0.0020328191 0.00024624565 -0.0021034821 -508.32742 0 232900 -508.32742 -508.32742 -1.1135707e-05 -2.3170271e-05 -1.6085803e-05 5.8489536e-06 -508.32742 0 233000 -508.32742 -508.32742 -1.1841316e-07 -7.3102041e-07 4.3528451e-07 -5.9503583e-08 -508.32742 0 233100 -508.32742 -508.32742 -5.0796779e-09 -8.428705e-09 1.9893696e-09 -8.7996984e-09 -508.32742 0 233109 -508.32742 -508.32742 -3.2449019e-10 5.7896825e-09 -7.8133728e-09 1.0502197e-09 -508.32742 0 Loop time of 1.84072 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.326861595 -508.327415834 -508.327415834 Force two-norm initial, final = 0.631556 8.26737e-12 Force max component initial, final = 0.400693 6.16222e-12 Final line search alpha, max atom move = 1 6.16222e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6612 | 1.6612 | 1.6612 | 0.0 | 90.25 Neigh | 0.026351 | 0.026351 | 0.026351 | 0.0 | 1.43 Comm | 0.037338 | 0.037338 | 0.037338 | 0.0 | 2.03 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.05 Other | | 0.1146 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233109 -508.27377 -508.27377 124.47007 -502.44118 436.46556 439.38582 -508.27377 0 233200 -508.27432 -508.27432 -6.4226229 -14.46677 -17.54243 12.741331 -508.27432 0 233300 -508.27432 -508.27432 -0.032398771 -0.038341553 -0.022163534 -0.036691227 -508.27432 0 233400 -508.27432 -508.27432 -0.00085677905 -3.0313797e-05 -0.0020216333 -0.00051839001 -508.27432 0 233500 -508.27432 -508.27432 5.6306165e-06 4.3422398e-05 4.5419453e-05 -7.1950001e-05 -508.27432 0 233600 -508.27432 -508.27432 2.6520504e-09 -3.9099548e-09 6.1349301e-09 5.7311761e-09 -508.27432 0 233628 -508.27432 -508.27432 -2.1468714e-09 7.8119205e-10 -5.1892632e-09 -2.0325431e-09 -508.27432 0 Loop time of 1.16889 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.273771218 -508.27432227 -508.27432227 Force two-norm initial, final = 0.636304 4.65086e-12 Force max component initial, final = 0.396349 4.09296e-12 Final line search alpha, max atom move = 1 4.09296e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0487 | 1.0487 | 1.0487 | 0.0 | 89.72 Neigh | 0.021873 | 0.021873 | 0.021873 | 0.0 | 1.87 Comm | 0.024031 | 0.024031 | 0.024031 | 0.0 | 2.06 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.06 Other | | 0.0735 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233628 -508.19815 -508.19815 141.31767 -456.48197 407.89379 472.54119 -508.19815 0 233700 -508.19876 -508.19876 3.9642756 5.0683015 6.216512 0.60801323 -508.19876 0 233800 -508.19877 -508.19877 0.0048512271 0.12952035 -0.16856012 0.053593453 -508.19877 0 233900 -508.19877 -508.19877 -0.016759426 -0.023426913 -0.0071122948 -0.019739071 -508.19877 0 234000 -508.19877 -508.19877 -2.2931906e-05 -0.0003344729 0.00046500089 -0.00019932371 -508.19877 0 234100 -508.19877 -508.19877 -6.089071e-06 -2.8607649e-06 -9.1360376e-06 -6.2704106e-06 -508.19877 0 234200 -508.19877 -508.19877 2.3891779e-08 7.7020178e-08 -4.070299e-08 3.535815e-08 -508.19877 0 234300 -508.19877 -508.19877 2.7042688e-09 4.5025016e-09 3.3187822e-10 3.2784267e-09 -508.19877 0 234400 -508.19877 -508.19877 -5.9932239e-10 1.677138e-09 8.4221621e-10 -4.3173214e-09 -508.19877 0 234500 -508.19877 -508.19877 -3.8459012e-10 4.6466422e-10 4.3819332e-10 -2.0566279e-09 -508.19877 0 234548 -508.19877 -508.19877 2.4121875e-10 -2.0902827e-10 -9.513017e-11 1.0278147e-09 -508.19877 0 Loop time of 2.07347 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.198151211 -508.19876564 -508.19876564 Force two-norm initial, final = 0.618524 1.32501e-12 Force max component initial, final = 0.372788 8.10795e-13 Final line search alpha, max atom move = 1 8.10795e-13 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8699 | 1.8699 | 1.8699 | 0.0 | 90.18 Neigh | 0.030617 | 0.030617 | 0.030617 | 0.0 | 1.48 Comm | 0.0422 | 0.0422 | 0.0422 | 0.0 | 2.04 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.05 Other | | 0.1295 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234548 -508.11013 -508.11013 241.00169 -270.99547 367.88833 626.11221 -508.11013 0 234600 -508.11129 -508.11129 -3.4868023 -7.046134 -5.8079711 2.393698 -508.11129 0 234700 -508.11131 -508.11131 2.3512383 0.20685411 6.019342 0.82751886 -508.11131 0 234800 -508.11131 -508.11131 -0.11504055 0.064933213 -0.69033363 0.28027877 -508.11131 0 234900 -508.11131 -508.11131 -0.057688128 0.081904643 -0.13795137 -0.11701766 -508.11131 0 235000 -508.11131 -508.11131 -0.0014332148 3.1793236e-05 0.00025676178 -0.0045881995 -508.11131 0 235100 -508.11131 -508.11131 -0.0013974176 -0.0016367155 -0.0018694723 -0.000686065 -508.11131 0 235200 -508.11131 -508.11131 -0.00033278984 -0.00029634071 -0.0002459208 -0.00045610801 -508.11131 0 235300 -508.11131 -508.11131 1.4640937e-06 8.4959952e-07 -2.9711756e-07 3.8397992e-06 -508.11131 0 235400 -508.11131 -508.11131 1.2679605e-09 -1.220495e-08 1.6483332e-08 -4.7450053e-10 -508.11131 0 235452 -508.11131 -508.11131 -1.7640811e-09 -3.2083627e-10 4.4661201e-10 -5.4180189e-09 -508.11131 0 Loop time of 2.02436 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.110132668 -508.111312919 -508.111312919 Force two-norm initial, final = 0.628928 4.90397e-12 Force max component initial, final = 0.493982 4.27453e-12 Final line search alpha, max atom move = 1 4.27453e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8212 | 1.8212 | 1.8212 | 0.0 | 89.96 Neigh | 0.033492 | 0.033492 | 0.033492 | 0.0 | 1.65 Comm | 0.041269 | 0.041269 | 0.041269 | 0.0 | 2.04 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.05 Other | | 0.1271 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 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 : 235452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235452 -508.02669 -508.02669 349.24218 -31.645428 315.14394 764.22803 -508.02669 0 235500 -508.02854 -508.02854 5.8735029 68.209692 -10.026532 -40.562651 -508.02854 0 235600 -508.02861 -508.02861 0.27371642 -0.65565737 0.82631705 0.6504896 -508.02861 0 235700 -508.02861 -508.02861 -0.11822764 -0.064707857 0.058452239 -0.3484273 -508.02861 0 235800 -508.02861 -508.02861 -0.28431718 -0.86401945 -0.62589611 0.63696401 -508.02861 0 235900 -508.02861 -508.02861 4.2551394e-06 -0.00044130978 0.00035385842 0.00010021679 -508.02861 0 236000 -508.02861 -508.02861 -2.6843479e-06 6.6741454e-06 2.0871867e-05 -3.5599056e-05 -508.02861 0 236100 -508.02861 -508.02861 6.477367e-08 3.6774985e-06 -3.1365819e-06 -3.4659554e-07 -508.02861 0 236200 -508.02861 -508.02861 1.6719954e-07 5.1346227e-07 -4.5135643e-08 3.3272003e-08 -508.02861 0 236300 -508.02861 -508.02861 3.5728836e-10 -6.8538496e-09 6.2264555e-09 1.6992593e-09 -508.02861 0 236321 -508.02861 -508.02861 3.954624e-09 1.6189498e-09 6.7734051e-09 3.4715172e-09 -508.02861 0 Loop time of 2.00483 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.026690788 -508.028606538 -508.028606538 Force two-norm initial, final = 0.679244 7.07435e-12 Force max component initial, final = 0.603049 5.34593e-12 Final line search alpha, max atom move = 1 5.34593e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7824 | 1.7824 | 1.7824 | 0.0 | 88.90 Neigh | 0.055187 | 0.055187 | 0.055187 | 0.0 | 2.75 Comm | 0.041689 | 0.041689 | 0.041689 | 0.0 | 2.08 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.05 Other | | 0.1244 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236321 -507.95961 -507.95961 297.5507 14.309321 241.71869 636.62408 -507.95961 0 236400 -507.96097 -507.96097 44.843463 59.798579 -0.87501145 75.606822 -507.96097 0 236500 -507.96099 -507.96099 2.2404515 -1.5787601 1.3237385 6.976376 -507.96099 0 236600 -507.96099 -507.96099 -0.58183544 -2.7435548 -0.95548003 1.9535285 -507.96099 0 236700 -507.96099 -507.96099 0.46844964 0.45707659 0.39834693 0.5499254 -507.96099 0 236800 -507.96099 -507.96099 0.015138331 0.041593608 0.025418697 -0.021597313 -507.96099 0 236900 -507.96099 -507.96099 2.1287648e-05 0.00011039215 0.0001165512 -0.00016308041 -507.96099 0 236999 -507.96099 -507.96099 1.9830759e-05 1.3192818e-05 5.3598338e-05 -7.2988795e-06 -507.96099 0 Loop time of 1.576 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.959610425 -507.960987405 -507.960987405 Force two-norm initial, final = 0.559966 4.42968e-08 Force max component initial, final = 0.502485 4.23134e-08 Final line search alpha, max atom move = 1 4.23134e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3895 | 1.3895 | 1.3895 | 0.0 | 88.17 Neigh | 0.05564 | 0.05564 | 0.05564 | 0.0 | 3.53 Comm | 0.033002 | 0.033002 | 0.033002 | 0.0 | 2.09 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.05 Other | | 0.0969 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 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 : 236999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236999 -507.91079 -507.91079 202.03321 12.801111 162.57842 430.72011 -507.91079 0 237000 -507.91082 -507.91082 -95.648351 -165.34349 -100.44719 -21.154374 -507.91082 0 237100 -507.91143 -507.91143 -0.71186348 14.058291 -6.123584 -10.070297 -507.91143 0 237200 -507.91143 -507.91143 -1.8420728 -2.5577823 -1.9890963 -0.97933969 -507.91143 0 237300 -507.91143 -507.91143 0.00043693629 0.14358526 -0.34398067 0.20170622 -507.91143 0 237400 -507.91143 -507.91143 -0.02193837 -0.22375594 -0.065708533 0.22364936 -507.91143 0 237500 -507.91143 -507.91143 0.0082348944 0.011302787 0.022999521 -0.0095976251 -507.91143 0 237600 -507.91143 -507.91143 -0.0001560443 -0.0002406665 -0.00012035783 -0.00010710856 -507.91143 0 237700 -507.91143 -507.91143 7.40511e-06 -2.7681386e-06 1.2330257e-05 1.2653212e-05 -507.91143 0 237800 -507.91143 -507.91143 2.5062091e-07 1.0964446e-07 3.9804847e-07 2.4416979e-07 -507.91143 0 237900 -507.91143 -507.91143 8.9915662e-08 1.544444e-07 2.9546925e-08 8.5755664e-08 -507.91143 0 237942 -507.91143 -507.91143 1.0451488e-08 -3.5055346e-08 1.137832e-08 5.5031489e-08 -507.91143 0 Loop time of 2.17669 on 1 procs for 943 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.910794336 -507.911431507 -507.911431507 Force two-norm initial, final = 0.378088 5.94645e-11 Force max component initial, final = 0.340044 4.34472e-11 Final line search alpha, max atom move = 1 4.34472e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9474 | 1.9474 | 1.9474 | 0.0 | 89.47 Neigh | 0.047513 | 0.047513 | 0.047513 | 0.0 | 2.18 Comm | 0.044475 | 0.044475 | 0.044475 | 0.0 | 2.04 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.05 Other | | 0.1358 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37426 ave 37426 max 37426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37426 Ave neighs/atom = 322.638 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237942 -507.88037 -507.88037 73.419109 -39.547598 66.800754 193.00417 -507.88037 0 238000 -507.88049 -507.88049 -2.5936138 0.094131251 -1.3840023 -6.4909702 -507.88049 0 238100 -507.88049 -507.88049 4.3706629 7.1138958 4.6910387 1.3070541 -507.88049 0 238200 -507.88049 -507.88049 -0.84740775 -1.0630341 -2.2171648 0.73797565 -507.88049 0 238300 -507.88049 -507.88049 -2.4466615 -1.7231809 -4.4627187 -1.1540848 -507.88049 0 238400 -507.8805 -507.8805 0.0015203415 -0.00024792129 0.070853613 -0.066044667 -507.8805 0 238500 -507.8805 -507.8805 0.00013689708 0.0022430063 -0.001225882 -0.00060643308 -507.8805 0 238600 -507.8805 -507.8805 7.1657085e-06 1.9088136e-05 6.3544495e-06 -3.9454603e-06 -507.8805 0 238700 -507.8805 -507.8805 -1.3771026e-07 -1.3964679e-07 -7.2223707e-08 -2.0126029e-07 -507.8805 0 238800 -507.8805 -507.8805 -2.8892177e-09 5.051543e-11 -3.678034e-09 -5.0401345e-09 -507.8805 0 238813 -507.8805 -507.8805 2.0671599e-09 1.6337799e-09 1.7824715e-09 2.7852283e-09 -507.8805 0 Loop time of 1.94871 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.880367351 -507.880495028 -507.880495028 Force two-norm initial, final = 0.169987 4.65751e-12 Force max component initial, final = 0.152398 2.19923e-12 Final line search alpha, max atom move = 1 2.19923e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7634 | 1.7634 | 1.7634 | 0.0 | 90.49 Neigh | 0.023582 | 0.023582 | 0.023582 | 0.0 | 1.21 Comm | 0.039205 | 0.039205 | 0.039205 | 0.0 | 2.01 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.05 Other | | 0.1213 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238813 -507.86819 -507.86819 -43.908143 -58.804711 -37.103942 -35.815776 -507.86819 0 238900 -507.86823 -507.86823 -1.4496597 -1.5901553 -0.29731898 -2.4615048 -507.86823 0 239000 -507.86823 -507.86823 -0.18884726 -0.43270457 0.039075903 -0.17291313 -507.86823 0 239100 -507.86823 -507.86823 0.2497761 0.085538713 0.54067698 0.1231126 -507.86823 0 239200 -507.86823 -507.86823 -0.00048023104 -0.013441006 -0.011470444 0.023470758 -507.86823 0 239300 -507.86823 -507.86823 -2.5206869e-05 -0.00034906555 -0.00025016045 0.00052360539 -507.86823 0 239400 -507.86823 -507.86823 -9.4122745e-07 -1.191e-05 -1.8478504e-06 1.0934168e-05 -507.86823 0 239440 -507.86823 -507.86823 3.267391e-08 5.4803688e-08 -1.134703e-08 5.4565071e-08 -507.86823 0 Loop time of 1.44171 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.868193369 -507.868228688 -507.868228688 Force two-norm initial, final = 0.0674088 9.14243e-11 Force max component initial, final = 0.0464358 4.32759e-11 Final line search alpha, max atom move = 1 4.32759e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.313 | 1.313 | 1.313 | 0.0 | 91.07 Neigh | 0.0081136 | 0.0081136 | 0.0081136 | 0.0 | 0.56 Comm | 0.028434 | 0.028434 | 0.028434 | 0.0 | 1.97 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.06 Other | | 0.0912 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239440 -507.87555 -507.87555 -154.07912 -82.826191 -133.24701 -246.16416 -507.87555 0 239500 -507.8759 -507.8759 -4.6940506 -3.8970428 -10.672172 0.48706349 -507.8759 0 239600 -507.87591 -507.87591 -0.27592102 -0.3528989 -1.8962691 1.4214049 -507.87591 0 239700 -507.87591 -507.87591 1.3574539 1.136577 1.6553827 1.2804021 -507.87591 0 239800 -507.87591 -507.87591 -0.25942409 -0.34262932 -0.98648641 0.55084345 -507.87591 0 239900 -507.87591 -507.87591 -0.0022545508 -0.0038631042 -0.0024111207 -0.0004894275 -507.87591 0 240000 -507.87591 -507.87591 -0.00011329811 0.0018234722 -0.00092893914 -0.0012344274 -507.87591 0 240100 -507.87591 -507.87591 -1.7490423e-06 -9.7233111e-07 -2.1369992e-06 -2.1377967e-06 -507.87591 0 240200 -507.87591 -507.87591 3.3684656e-08 3.1662041e-08 2.4157005e-08 4.5234921e-08 -507.87591 0 240294 -507.87591 -507.87591 5.5481738e-09 1.4575418e-08 -2.7165796e-09 4.7856836e-09 -507.87591 0 Loop time of 1.92637 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 = -507.875546043 -507.875910955 -507.875910955 Force two-norm initial, final = 0.244836 1.3027e-11 Force max component initial, final = 0.194379 1.15081e-11 Final line search alpha, max atom move = 1 1.15081e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.736 | 1.736 | 1.736 | 0.0 | 90.12 Neigh | 0.030884 | 0.030884 | 0.030884 | 0.0 | 1.60 Comm | 0.039009 | 0.039009 | 0.039009 | 0.0 | 2.02 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.05 Other | | 0.1193 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240294 -507.90382 -507.90382 -223.11319 -47.575847 -212.31219 -409.45155 -507.90382 0 240300 -507.9045 -507.9045 46.684352 70.171899 70.202956 -0.32179929 -507.9045 0 240400 -507.90478 -507.90478 -0.27222668 1.3409613 -6.3592582 4.2016168 -507.90478 0 240500 -507.90479 -507.90479 -0.98864585 5.1137081 -5.2810938 -2.7985519 -507.90479 0 240600 -507.90479 -507.90479 1.0298945 0.37084023 1.5289055 1.1899378 -507.90479 0 240700 -507.90479 -507.90479 0.029545415 0.019336843 0.029785841 0.039513561 -507.90479 0 240800 -507.90479 -507.90479 0.00023793021 0.00020765729 0.00031821736 0.00018791597 -507.90479 0 240900 -507.90479 -507.90479 1.7844114e-05 3.3179494e-05 1.2380475e-05 7.9723724e-06 -507.90479 0 241000 -507.90479 -507.90479 2.4897698e-08 3.4310009e-08 1.0793343e-08 2.9589744e-08 -507.90479 0 241100 -507.90479 -507.90479 8.3854326e-10 -5.3810839e-09 3.8407157e-09 4.055998e-09 -507.90479 0 241124 -507.90479 -507.90479 1.0291921e-08 1.6508089e-08 5.7372554e-09 8.6304186e-09 -507.90479 0 Loop time of 1.92499 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.903821799 -507.904789133 -507.904789133 Force two-norm initial, final = 0.389523 1.57214e-11 Force max component initial, final = 0.323271 1.30311e-11 Final line search alpha, max atom move = 1 1.30311e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7204 | 1.7204 | 1.7204 | 0.0 | 89.37 Neigh | 0.045461 | 0.045461 | 0.045461 | 0.0 | 2.36 Comm | 0.039297 | 0.039297 | 0.039297 | 0.0 | 2.04 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.06 Other | | 0.1185 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 241124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241124 -507.9523 -507.9523 -259.85675 27.623756 -288.29473 -518.89928 -507.9523 0 241200 -507.95382 -507.95382 13.96653 6.1319632 22.942569 12.825056 -507.95382 0 241300 -507.95386 -507.95386 -1.1031425 -1.0312186 -1.400455 -0.8777538 -507.95386 0 241400 -507.95386 -507.95386 -0.081640723 -0.085259917 -0.082579883 -0.07708237 -507.95386 0 241500 -507.95386 -507.95386 -0.00031720848 0.0009531137 -0.0020565037 0.00015176455 -507.95386 0 241600 -507.95386 -507.95386 5.9503978e-08 1.6863316e-06 7.5083734e-07 -2.258657e-06 -507.95386 0 241700 -507.95386 -507.95386 -5.9927314e-08 -4.6827395e-08 -4.159637e-08 -9.1358178e-08 -507.95386 0 241763 -507.95386 -507.95386 -2.252374e-09 4.5989429e-10 6.0395699e-12 -7.2230558e-09 -507.95386 0 Loop time of 1.44842 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.952298253 -507.953858943 -507.953858943 Force two-norm initial, final = 0.499305 7.87805e-12 Force max component initial, final = 0.409595 5.7013e-12 Final line search alpha, max atom move = 1 5.7013e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2825 | 1.2825 | 1.2825 | 0.0 | 88.54 Neigh | 0.048505 | 0.048505 | 0.048505 | 0.0 | 3.35 Comm | 0.030039 | 0.030039 | 0.030039 | 0.0 | 2.07 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.05 Other | | 0.08649 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241763 -508.01494 -508.01494 -158.46323 281.19191 -350.8643 -405.7173 -508.01494 0 241800 -508.01593 -508.01593 -0.41228271 -47.56149 0.6763603 45.648281 -508.01593 0 241900 -508.016 -508.016 0.020612291 10.389005 -5.0775765 -5.2495919 -508.016 0 242000 -508.016 -508.016 -0.06117589 0.055195147 -0.090414848 -0.14830797 -508.016 0 242100 -508.016 -508.016 -0.0077773464 0.0065219579 -0.019208759 -0.010645238 -508.016 0 242200 -508.016 -508.016 -2.0827059e-07 -2.9435352e-06 2.2026797e-06 1.1604369e-07 -508.016 0 242211 -508.016 -508.016 1.3329707e-08 6.7660949e-07 -7.056176e-07 6.8997226e-08 -508.016 0 Loop time of 1.07861 on 1 procs for 448 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.014941182 -508.016003652 -508.016003652 Force two-norm initial, final = 0.50049 8.6745e-10 Force max component initial, final = 0.320174 5.56833e-10 Final line search alpha, max atom move = 1 5.56833e-10 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93542 | 0.93542 | 0.93542 | 0.0 | 86.72 Neigh | 0.054728 | 0.054728 | 0.054728 | 0.0 | 5.07 Comm | 0.023117 | 0.023117 | 0.023117 | 0.0 | 2.14 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.05 Other | | 0.06464 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 242211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242211 -508.0754 -508.0754 -4.5865427 569.42656 -396.51051 -186.67568 -508.0754 0 242300 -508.0758 -508.0758 1.4198782 -0.99254734 -1.3431229 6.5953048 -508.0758 0 242400 -508.0758 -508.0758 0.56546911 -1.3961886 -0.02543865 3.1180346 -508.0758 0 242500 -508.0758 -508.0758 0.52127429 0.97497948 -0.61607291 1.2049163 -508.0758 0 242600 -508.0758 -508.0758 -0.002927177 -0.015942899 -0.0081613068 0.015322675 -508.0758 0 242700 -508.0758 -508.0758 -0.01965625 -0.028474695 -0.014716344 -0.01577771 -508.0758 0 242800 -508.0758 -508.0758 -6.4179298e-06 -0.00010913073 3.4665755e-05 5.5211183e-05 -508.0758 0 242900 -508.0758 -508.0758 -2.6633644e-08 4.0396631e-08 1.0835878e-07 -2.2865635e-07 -508.0758 0 243000 -508.0758 -508.0758 -2.8624434e-08 -2.1327246e-08 -2.2773505e-08 -4.1772552e-08 -508.0758 0 243097 -508.0758 -508.0758 5.0642116e-09 4.273768e-10 1.4294387e-09 1.3335819e-08 -508.0758 0 Loop time of 2.09198 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.075402304 -508.07580495 -508.07580495 Force two-norm initial, final = 0.573802 1.09722e-11 Force max component initial, final = 0.449298 1.05231e-11 Final line search alpha, max atom move = 1 1.05231e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8591 | 1.8591 | 1.8591 | 0.0 | 88.87 Neigh | 0.059891 | 0.059891 | 0.059891 | 0.0 | 2.86 Comm | 0.043705 | 0.043705 | 0.043705 | 0.0 | 2.09 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.05 Other | | 0.1279 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243097 -508.12158 -508.12158 17.049238 650.06525 -430.2718 -168.64573 -508.12158 0 243100 -508.12173 -508.12173 -72.455851 -30.072115 69.522324 -256.81776 -508.12173 0 243200 -508.12192 -508.12192 0.47710719 2.5909654 -3.853289 2.6936452 -508.12192 0 243300 -508.12192 -508.12192 -0.28338411 0.49192303 -0.098037452 -1.2440379 -508.12192 0 243400 -508.12192 -508.12192 -0.67874974 -0.73968804 -1.4894421 0.19288093 -508.12192 0 243500 -508.12192 -508.12192 0.10907994 0.16276409 0.064125215 0.10035051 -508.12192 0 243600 -508.12192 -508.12192 -8.5979351e-05 -0.00025520717 0.00061486563 -0.00061759652 -508.12192 0 243700 -508.12192 -508.12192 -2.9446546e-05 -3.1688649e-05 -2.7732595e-05 -2.8918394e-05 -508.12192 0 243800 -508.12192 -508.12192 2.4750881e-07 6.1917897e-07 -1.2806683e-06 1.4040157e-06 -508.12192 0 243900 -508.12192 -508.12192 5.168798e-08 8.1435585e-08 6.4028638e-08 9.5997165e-09 -508.12192 0 244000 -508.12192 -508.12192 4.8354656e-09 3.7706499e-09 7.8742737e-09 2.8614732e-09 -508.12192 0 244064 -508.12192 -508.12192 -7.768648e-10 -1.5753695e-09 -2.0047648e-09 1.2495399e-09 -508.12192 0 Loop time of 2.16806 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.121582953 -508.121924278 -508.121924278 Force two-norm initial, final = 0.633314 2.55826e-12 Force max component initial, final = 0.51291 1.58214e-12 Final line search alpha, max atom move = 1 1.58214e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9719 | 1.9719 | 1.9719 | 0.0 | 90.95 Neigh | 0.017936 | 0.017936 | 0.017936 | 0.0 | 0.83 Comm | 0.042632 | 0.042632 | 0.042632 | 0.0 | 1.97 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.05 Other | | 0.1342 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244064 -508.14931 -508.14931 -24.809511 617.33347 -445.04013 -246.72187 -508.14931 0 244100 -508.14973 -508.14973 -92.006495 -116.99002 -79.064097 -79.965367 -508.14973 0 244200 -508.14975 -508.14975 -4.5239991 -2.2019877 -6.2173464 -5.152663 -508.14975 0 244300 -508.14975 -508.14975 -1.2064518 -0.36710878 -1.8555054 -1.3967412 -508.14975 0 244400 -508.14975 -508.14975 -0.38258425 -1.2320342 -1.7059145 1.7901959 -508.14975 0 244500 -508.14975 -508.14975 -0.31922503 -0.31570058 -0.37301497 -0.26895954 -508.14975 0 244600 -508.14975 -508.14975 -0.00049265548 -0.00043441302 -0.00050070178 -0.00054285165 -508.14975 0 244625 -508.14975 -508.14975 3.4585283e-05 0.00053563177 -0.00017550301 -0.00025637292 -508.14975 0 Loop time of 1.3008 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.149313995 -508.149754082 -508.149754082 Force two-norm initial, final = 0.635821 4.91944e-07 Force max component initial, final = 0.487076 4.22459e-07 Final line search alpha, max atom move = 1 4.22459e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1641 | 1.1641 | 1.1641 | 0.0 | 89.49 Neigh | 0.030067 | 0.030067 | 0.030067 | 0.0 | 2.31 Comm | 0.02651 | 0.02651 | 0.02651 | 0.0 | 2.04 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.05 Other | | 0.07925 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 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 : 244625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244625 -508.15736 -508.15736 -43.090619 565.68921 -437.25772 -257.70334 -508.15736 0 244700 -508.15776 -508.15776 -2.2624621 -1.5620415 -2.1394645 -3.0858803 -508.15776 0 244800 -508.15777 -508.15777 1.1126722 2.0872497 1.5690582 -0.3182912 -508.15777 0 244900 -508.15777 -508.15777 1.0696634 1.1562342 0.19990574 1.8528502 -508.15777 0 245000 -508.15777 -508.15777 0.23722418 -0.29677101 -0.10377139 1.1122149 -508.15777 0 245100 -508.15777 -508.15777 0.0061345545 0.013860139 0.021266323 -0.016722798 -508.15777 0 245200 -508.15777 -508.15777 0.00061120723 -0.0010259672 -0.00026219242 0.0031217813 -508.15777 0 245300 -508.15777 -508.15777 9.3499005e-05 3.8247179e-05 0.00068927335 -0.00044702351 -508.15777 0 245400 -508.15777 -508.15777 -9.6283391e-07 -1.2416809e-05 7.9739302e-06 1.5543769e-06 -508.15777 0 245500 -508.15777 -508.15777 -6.3590047e-09 -7.9879936e-09 4.419722e-09 -1.5508743e-08 -508.15777 0 245580 -508.15777 -508.15777 -5.1581955e-09 -1.7114871e-09 -8.9261021e-09 -4.8369973e-09 -508.15777 0 Loop time of 2.22553 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.157364811 -508.157766748 -508.157766748 Force two-norm initial, final = 0.603339 8.33545e-12 Force max component initial, final = 0.446304 7.04343e-12 Final line search alpha, max atom move = 1 7.04343e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9851 | 1.9851 | 1.9851 | 0.0 | 89.20 Neigh | 0.057635 | 0.057635 | 0.057635 | 0.0 | 2.59 Comm | 0.045692 | 0.045692 | 0.045692 | 0.0 | 2.05 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.05 Other | | 0.1356 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37282 ave 37282 max 37282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37282 Ave neighs/atom = 321.397 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245580 -508.14452 -508.14452 -6.751436 516.60112 -405.93622 -130.91921 -508.14452 0 245600 -508.14465 -508.14465 19.122855 30.289898 17.362319 9.7163471 -508.14465 0 245700 -508.14467 -508.14467 6.3867079 2.2296812 4.8998044 12.030638 -508.14467 0 245800 -508.14467 -508.14467 -0.93255468 -2.3472375 -1.3671544 0.91672783 -508.14467 0 245900 -508.14467 -508.14467 -0.92613624 0.11442694 -0.19449879 -2.6983369 -508.14467 0 246000 -508.14467 -508.14467 0.47710399 0.50473641 0.28403816 0.6425374 -508.14467 0 246100 -508.14467 -508.14467 0.051950999 0.096071375 -0.024623104 0.084404725 -508.14467 0 246200 -508.14467 -508.14467 0.0038759731 0.009320853 -0.0045568987 0.006863965 -508.14467 0 246300 -508.14467 -508.14467 2.224484e-05 -0.001198667 0.00068670569 0.00057869581 -508.14467 0 246400 -508.14467 -508.14467 -1.6498359e-08 9.1794724e-06 -9.4125795e-06 1.8361199e-07 -508.14467 0 246500 -508.14467 -508.14467 -5.6924162e-08 -6.2769827e-08 -1.6169419e-07 5.3691534e-08 -508.14467 0 246600 -508.14467 -508.14467 -1.4841031e-08 -3.6414375e-08 1.9531682e-08 -2.7640399e-08 -508.14467 0 246700 -508.14467 -508.14467 2.7735517e-11 -7.7011005e-09 8.0884492e-09 -3.0414207e-10 -508.14467 0 246707 -508.14467 -508.14467 -1.1911131e-09 -1.4285849e-09 -1.3404408e-09 -8.0431363e-10 -508.14467 0 Loop time of 2.6669 on 1 procs for 1127 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.144521544 -508.14467205 -508.14467205 Force two-norm initial, final = 0.529179 2.41705e-12 Force max component initial, final = 0.407547 1.12668e-12 Final line search alpha, max atom move = 1 1.12668e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3572 | 2.3572 | 2.3572 | 0.0 | 88.39 Neigh | 0.09117 | 0.09117 | 0.09117 | 0.0 | 3.42 Comm | 0.055419 | 0.055419 | 0.055419 | 0.0 | 2.08 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0014274 | 0.0014274 | 0.0014274 | 0.0 | 0.05 Other | | 0.1614 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37098 ave 37098 max 37098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37098 Ave neighs/atom = 319.81 Neighbor list builds = 99 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 : 246707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246707 -508.10948 -508.10948 65.542187 421.37082 -344.97659 120.23233 -508.10948 0 246800 -508.10974 -508.10974 -0.2876428 0.94140983 -2.1336493 0.32931108 -508.10974 0 246900 -508.10975 -508.10975 -1.2680331 -2.1852038 -3.4560117 1.837116 -508.10975 0 247000 -508.10975 -508.10975 -0.13611417 -0.45716229 -0.38814372 0.43696351 -508.10975 0 247100 -508.10975 -508.10975 -0.013388863 -0.07389915 0.0705324 -0.03679984 -508.10975 0 247200 -508.10975 -508.10975 -0.027049992 -0.023001916 -0.018014559 -0.040133501 -508.10975 0 247300 -508.10975 -508.10975 -0.0063075985 -0.017292273 0.0065416992 -0.0081722213 -508.10975 0 247400 -508.10975 -508.10975 0.00032674715 0.00090396315 0.0020505754 -0.0019742971 -508.10975 0 247500 -508.10975 -508.10975 -1.0308236e-06 -1.5053771e-06 -1.1583038e-06 -4.2878994e-07 -508.10975 0 247593 -508.10975 -508.10975 -1.3034051e-08 -3.9829823e-08 -1.3401927e-09 2.0678635e-09 -508.10975 0 Loop time of 2.0184 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 = -508.109483624 -508.109745387 -508.109745387 Force two-norm initial, final = 0.44486 4.4636e-11 Force max component initial, final = 0.332411 3.1417e-11 Final line search alpha, max atom move = 1 3.1417e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8217 | 1.8217 | 1.8217 | 0.0 | 90.25 Neigh | 0.031267 | 0.031267 | 0.031267 | 0.0 | 1.55 Comm | 0.04036 | 0.04036 | 0.04036 | 0.0 | 2.00 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.05 Other | | 0.1238 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37118 ave 37118 max 37118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37118 Ave neighs/atom = 319.983 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247593 -508.05385 -508.05385 148.38002 262.48925 -253.14823 435.79904 -508.05385 0 247600 -508.05478 -508.05478 -10.864038 -41.200606 33.925374 -25.316883 -508.05478 0 247700 -508.0552 -508.0552 -5.4919652 -11.558682 -2.8111638 -2.1060493 -508.0552 0 247800 -508.0552 -508.0552 1.1214799 -2.1148073 4.819804 0.65944298 -508.0552 0 247900 -508.05521 -508.05521 -0.074678688 2.2212808 -1.8071698 -0.63814707 -508.05521 0 248000 -508.05521 -508.05521 -0.076499865 -0.11910357 -0.30534052 0.19494449 -508.05521 0 248100 -508.05521 -508.05521 0.042765218 0.048407355 0.046098475 0.033789825 -508.05521 0 248200 -508.05521 -508.05521 -0.016446503 -0.0074671577 -0.013442061 -0.028430291 -508.05521 0 248300 -508.05521 -508.05521 -0.0014958377 0.03614232 -0.0038425866 -0.036787247 -508.05521 0 248400 -508.05521 -508.05521 1.2198297e-06 -6.7995483e-05 4.8944297e-05 2.2710675e-05 -508.05521 0 248492 -508.05521 -508.05521 -3.319489e-08 -1.9790081e-08 -6.3504414e-08 -1.6290175e-08 -508.05521 0 Loop time of 2.10917 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.053850522 -508.055206041 -508.055206041 Force two-norm initial, final = 0.474012 5.93127e-11 Force max component initial, final = 0.343818 5.01164e-11 Final line search alpha, max atom move = 1 5.01164e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8754 | 1.8754 | 1.8754 | 0.0 | 88.92 Neigh | 0.060519 | 0.060519 | 0.060519 | 0.0 | 2.87 Comm | 0.043407 | 0.043407 | 0.043407 | 0.0 | 2.06 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.05 Other | | 0.1285 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37110 ave 37110 max 37110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37110 Ave neighs/atom = 319.914 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 : 248492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248492 -507.98285 -507.98285 183.37096 62.645727 -185.39528 672.86242 -507.98285 0 248500 -507.98471 -507.98471 62.010167 478.85615 -370.62967 77.804015 -507.98471 0 248600 -507.9854 -507.9854 2.7002574 1.5109282 3.8869484 2.7028957 -507.9854 0 248700 -507.9854 -507.9854 0.41559839 -0.76160253 1.405804 0.60259367 -507.9854 0 248800 -507.9854 -507.9854 0.23429427 0.71240032 0.42395296 -0.43347046 -507.9854 0 248900 -507.9854 -507.9854 -0.021888227 -0.064833375 0.10729922 -0.10813053 -507.9854 0 249000 -507.9854 -507.9854 0.00061475085 0.013748347 -0.036057402 0.024153307 -507.9854 0 249100 -507.9854 -507.9854 0.036755844 0.038599777 0.034818632 0.036849125 -507.9854 0 249200 -507.9854 -507.9854 -0.00042048821 0.0053761343 -5.7286347e-05 -0.0065803126 -507.9854 0 249300 -507.9854 -507.9854 -1.1686044e-06 -2.2424196e-05 2.4489212e-07 1.8673491e-05 -507.9854 0 249376 -507.9854 -507.9854 -3.6701446e-09 -4.4290519e-09 -6.3893149e-09 -1.9206707e-10 -507.9854 0 Loop time of 2.05894 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 = -507.982846527 -507.985404061 -507.985404061 Force two-norm initial, final = 0.591812 7.33733e-12 Force max component initial, final = 0.530948 5.04326e-12 Final line search alpha, max atom move = 1 5.04326e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8325 | 1.8325 | 1.8325 | 0.0 | 89.00 Neigh | 0.056564 | 0.056564 | 0.056564 | 0.0 | 2.75 Comm | 0.042139 | 0.042139 | 0.042139 | 0.0 | 2.05 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.05 Other | | 0.1265 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37138 ave 37138 max 37138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37138 Ave neighs/atom = 320.155 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249376 -507.89927 -507.89927 129.78127 -166.52904 -180.73208 736.60493 -507.89927 0 249400 -507.90164 -507.90164 -73.417325 -17.165141 -57.016249 -146.07058 -507.90164 0 249500 -507.90194 -507.90194 6.377755 -11.491947 15.787083 14.838129 -507.90194 0 249600 -507.90194 -507.90194 1.4281207 0.3434573 2.4538472 1.4870576 -507.90194 0 249700 -507.90194 -507.90194 0.30891336 0.022634696 1.2097117 -0.30560632 -507.90194 0 249800 -507.90194 -507.90194 -0.0059830191 -0.0061919253 -0.0044110618 -0.0073460701 -507.90194 0 249900 -507.90194 -507.90194 -0.00065841524 0.00082796382 -0.00012160297 -0.0026816066 -507.90194 0 250000 -507.90194 -507.90194 -5.7023805e-06 3.2236934e-05 -2.599054e-05 -2.3353536e-05 -507.90194 0 250100 -507.90194 -507.90194 -2.4912732e-09 -1.8722716e-08 -2.0722798e-08 3.1971694e-08 -507.90194 0 250200 -507.90194 -507.90194 -3.8725422e-08 -1.3513828e-09 -4.8720373e-08 -6.610451e-08 -507.90194 0 250215 -507.90194 -507.90194 3.7811659e-09 -6.7108269e-09 -2.6078535e-08 4.4132859e-08 -507.90194 0 Loop time of 1.92163 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.89927115 -507.901943573 -507.901943573 Force two-norm initial, final = 0.650771 4.13535e-11 Force max component initial, final = 0.581392 3.48291e-11 Final line search alpha, max atom move = 1 3.48291e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7219 | 1.7219 | 1.7219 | 0.0 | 89.61 Neigh | 0.042162 | 0.042162 | 0.042162 | 0.0 | 2.19 Comm | 0.038828 | 0.038828 | 0.038828 | 0.0 | 2.02 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.05 Other | | 0.1175 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37170 ave 37170 max 37170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37170 Ave neighs/atom = 320.431 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250215 -507.80216 -507.80216 84.647898 -331.0947 -165.77824 750.81663 -507.80216 0 250300 -507.80469 -507.80469 -2.3095912 -9.9486289 0.16962344 2.850232 -507.80469 0 250400 -507.8047 -507.8047 -0.61071105 0.60239257 -2.0020226 -0.4325031 -507.8047 0 250500 -507.8047 -507.8047 -0.058936396 0.45828118 -0.48502444 -0.15006593 -507.8047 0 250600 -507.8047 -507.8047 -0.047064478 0.25642542 -0.70692909 0.30931023 -507.8047 0 250700 -507.8047 -507.8047 0.00029825692 0.00026625927 0.00025348047 0.00037503102 -507.8047 0 250800 -507.8047 -507.8047 9.4380643e-06 1.0541465e-05 5.3084724e-05 -3.5311996e-05 -507.8047 0 250900 -507.8047 -507.8047 -8.9513311e-08 -1.9418803e-07 -4.4685417e-08 -2.9666483e-08 -507.8047 0 250993 -507.8047 -507.8047 -6.0691471e-10 1.0554569e-09 -3.7271098e-10 -2.50349e-09 -507.8047 0 Loop time of 1.82497 on 1 procs for 778 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.802155665 -507.804702075 -507.804702075 Force two-norm initial, final = 0.694967 2.79987e-12 Force max component initial, final = 0.592735 1.97609e-12 Final line search alpha, max atom move = 1 1.97609e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6296 | 1.6296 | 1.6296 | 0.0 | 89.29 Neigh | 0.045826 | 0.045826 | 0.045826 | 0.0 | 2.51 Comm | 0.037079 | 0.037079 | 0.037079 | 0.0 | 2.03 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.05 Other | | 0.1114 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250993 -507.69347 -507.69347 87.247857 -421.91315 -126.95319 810.60992 -507.69347 0 251000 -507.69558 -507.69558 245.65255 123.3943 48.858651 564.7047 -507.69558 0 251100 -507.69643 -507.69643 7.5562226 10.483158 13.105612 -0.92010186 -507.69643 0 251200 -507.69644 -507.69644 0.0049539023 0.0086351831 0.093563014 -0.08733649 -507.69644 0 251300 -507.69644 -507.69644 0.093333881 -0.049024868 0.053365101 0.27566141 -507.69644 0 251400 -507.69644 -507.69644 -0.032658327 -0.034968539 -0.032779472 -0.030226971 -507.69644 0 251500 -507.69644 -507.69644 -4.9022782e-06 -5.7697028e-06 -4.8874883e-06 -4.0496436e-06 -507.69644 0 251600 -507.69644 -507.69644 -1.559621e-08 -9.2372423e-08 -1.0426858e-07 1.4985237e-07 -507.69644 0 251700 -507.69644 -507.69644 -1.1061775e-08 -8.7282147e-09 -9.3610105e-09 -1.5096101e-08 -507.69644 0 251728 -507.69644 -507.69644 -2.1089408e-09 -2.1472894e-09 -2.7953913e-09 -1.3841418e-09 -507.69644 0 Loop time of 1.69441 on 1 procs for 735 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.693470592 -507.696441755 -507.696441755 Force two-norm initial, final = 0.763597 3.28942e-12 Force max component initial, final = 0.640055 2.20759e-12 Final line search alpha, max atom move = 1 2.20759e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5044 | 1.5044 | 1.5044 | 0.0 | 88.78 Neigh | 0.051863 | 0.051863 | 0.051863 | 0.0 | 3.06 Comm | 0.034904 | 0.034904 | 0.034904 | 0.0 | 2.06 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.05 Other | | 0.1022 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251728 -507.58124 -507.58124 133.10785 -455.51141 -85.929058 940.76402 -507.58124 0 251800 -507.58547 -507.58547 -19.287827 5.0294905 -12.531769 -50.361204 -507.58547 0 251900 -507.58555 -507.58555 1.5740109 1.0190085 1.8307069 1.8723175 -507.58555 0 252000 -507.58555 -507.58555 -0.44157258 0.43399853 -1.699447 -0.059269238 -507.58555 0 252100 -507.58555 -507.58555 -1.38535 0.15705921 -2.418051 -1.8950583 -507.58555 0 252200 -507.58555 -507.58555 0.0008572247 -0.0003304117 -0.0014996942 0.00440178 -507.58555 0 252300 -507.58555 -507.58555 5.1945389e-05 0.00012271597 0.00010551186 -7.2391656e-05 -507.58555 0 252400 -507.58555 -507.58555 -4.6778004e-07 -2.6507541e-07 -4.8740565e-07 -6.5085907e-07 -507.58555 0 252500 -507.58555 -507.58555 1.8084491e-08 -1.7546579e-07 3.5645582e-07 -1.2673656e-07 -507.58555 0 252521 -507.58555 -507.58555 2.2749919e-09 9.5101958e-08 1.2946689e-08 -1.0122367e-07 -507.58555 0 Loop time of 1.79252 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.581241979 -507.585549487 -507.585549487 Force two-norm initial, final = 0.870809 1.13439e-10 Force max component initial, final = 0.742982 7.99351e-11 Final line search alpha, max atom move = 1 7.99351e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6029 | 1.6029 | 1.6029 | 0.0 | 89.42 Neigh | 0.043439 | 0.043439 | 0.043439 | 0.0 | 2.42 Comm | 0.03639 | 0.03639 | 0.03639 | 0.0 | 2.03 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.05 Other | | 0.1087 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252521 -507.47689 -507.47689 100.81681 -520.93012 -96.544258 919.92482 -507.47689 0 252600 -507.48126 -507.48126 -13.174474 -9.6609413 -16.684203 -13.178278 -507.48126 0 252700 -507.48129 -507.48129 2.8751021 4.7944623 2.5940385 1.2368056 -507.48129 0 252800 -507.48129 -507.48129 0.24722501 -1.6312406 1.7874351 0.5854805 -507.48129 0 252900 -507.48129 -507.48129 -5.6422026 -6.0440916 -3.7562112 -7.1263049 -507.48129 0 253000 -507.48129 -507.48129 -0.011593437 0.15023436 -0.089685894 -0.095328781 -507.48129 0 253100 -507.48129 -507.48129 0.0012347293 0.00082051106 0.0016506139 0.001233063 -507.48129 0 253200 -507.48129 -507.48129 -1.540946e-06 -4.316647e-06 -5.8628686e-06 5.5566776e-06 -507.48129 0 253300 -507.48129 -507.48129 -4.608487e-09 3.0073687e-08 -6.7268641e-09 -3.7172284e-08 -507.48129 0 253400 -507.48129 -507.48129 -1.4465873e-08 9.7254836e-09 -1.1807401e-08 -4.1315702e-08 -507.48129 0 253404 -507.48129 -507.48129 -1.2343382e-09 1.1101858e-08 5.7075935e-10 -1.5375632e-08 -507.48129 0 Loop time of 2.00137 on 1 procs for 883 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.476892313 -507.481288341 -507.481288341 Force two-norm initial, final = 0.88273 1.58898e-11 Force max component initial, final = 0.726752 1.21459e-11 Final line search alpha, max atom move = 1 1.21459e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.804 | 1.804 | 1.804 | 0.0 | 90.14 Neigh | 0.033155 | 0.033155 | 0.033155 | 0.0 | 1.66 Comm | 0.040011 | 0.040011 | 0.040011 | 0.0 | 2.00 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.05 Other | | 0.1229 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 41 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253404 -507.38249 -507.38249 -9.384127 -612.11662 -136.96257 720.92681 -507.38249 0 253500 -507.38551 -507.38551 -1.9165104 -17.608808 -3.9624245 15.821702 -507.38551 0 253600 -507.38552 -507.38552 2.5217836 1.7670718 1.395846 4.4024331 -507.38552 0 253700 -507.38552 -507.38552 -0.98549592 0.84460821 -1.611804 -2.1892919 -507.38552 0 253800 -507.38552 -507.38552 0.51678624 0.0065663652 1.4791571 0.064635284 -507.38552 0 253900 -507.38552 -507.38552 -0.022963587 0.1711748 -0.10738614 -0.13267942 -507.38552 0 254000 -507.38552 -507.38552 -0.17539419 -0.092833651 -0.23013025 -0.20321867 -507.38552 0 254100 -507.38552 -507.38552 -0.034015048 0.05034547 -0.1260418 -0.026348813 -507.38552 0 254200 -507.38552 -507.38552 -0.00015176112 0.030464485 -0.021241162 -0.0096786068 -507.38552 0 254300 -507.38552 -507.38552 -6.0547634e-05 -0.00011519794 -0.00053952181 0.00047307685 -507.38552 0 254400 -507.38552 -507.38552 8.8108e-07 1.2833792e-06 5.5797409e-07 8.0188673e-07 -507.38552 0 254463 -507.38552 -507.38552 -1.2177161e-07 -1.7158888e-07 -3.2479392e-08 -1.6124656e-07 -507.38552 0 Loop time of 2.37849 on 1 procs for 1059 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.3824916 -507.385518337 -507.385518337 Force two-norm initial, final = 0.790808 1.89137e-10 Force max component initial, final = 0.569718 1.35655e-10 Final line search alpha, max atom move = 1 1.35655e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1509 | 2.1509 | 2.1509 | 0.0 | 90.43 Neigh | 0.031569 | 0.031569 | 0.031569 | 0.0 | 1.33 Comm | 0.047642 | 0.047642 | 0.047642 | 0.0 | 2.00 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.05 Other | | 0.1469 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 254463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254463 -507.29727 -507.29727 -70.125673 -607.73263 -158.16305 555.51866 -507.29727 0 254500 -507.29919 -507.29919 -5.6938137 -4.6327885 -0.20078023 -12.247872 -507.29919 0 254600 -507.29927 -507.29927 -0.27242913 -0.55030144 1.7081061 -1.975092 -507.29927 0 254700 -507.29927 -507.29927 0.16526482 -0.50905453 -0.0029052168 1.0077542 -507.29927 0 254800 -507.29927 -507.29927 -0.056640894 -0.41963536 0.40127085 -0.15155817 -507.29927 0 254900 -507.29927 -507.29927 -0.0030647862 0.0056580399 -0.017868719 0.0030163207 -507.29927 0 255000 -507.29927 -507.29927 -0.00051026004 -0.0018732052 -0.00013619098 0.00047861611 -507.29927 0 255100 -507.29927 -507.29927 -3.7095767e-06 -5.9900183e-05 6.5233484e-05 -1.6462031e-05 -507.29927 0 255200 -507.29927 -507.29927 2.4813806e-07 9.6014908e-08 1.3214254e-07 5.1625672e-07 -507.29927 0 255300 -507.29927 -507.29927 -8.9638153e-09 1.6992989e-08 -1.364078e-08 -3.0243656e-08 -507.29927 0 255308 -507.29927 -507.29927 2.5096689e-09 1.4658574e-08 -3.1504358e-09 -3.979132e-09 -507.29927 0 Loop time of 1.94461 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 = -507.297265771 -507.299274949 -507.299274949 Force two-norm initial, final = 0.690731 1.29068e-11 Force max component initial, final = 0.480369 1.15904e-11 Final line search alpha, max atom move = 1 1.15904e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7383 | 1.7383 | 1.7383 | 0.0 | 89.39 Neigh | 0.04642 | 0.04642 | 0.04642 | 0.0 | 2.39 Comm | 0.039726 | 0.039726 | 0.039726 | 0.0 | 2.04 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.05 Other | | 0.1187 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255308 -507.22389 -507.22389 -89.368105 -524.40185 -171.9858 428.28333 -507.22389 0 255400 -507.22517 -507.22517 -1.7714325 -1.6596406 -1.1686537 -2.4860031 -507.22517 0 255500 -507.22517 -507.22517 0.25600726 -0.81961183 -0.16880165 1.7564352 -507.22517 0 255600 -507.22517 -507.22517 0.54821284 0.6604294 0.54576681 0.43844233 -507.22517 0 255700 -507.22517 -507.22517 -0.25255105 -0.15425725 -0.83061056 0.22721465 -507.22517 0 255800 -507.22517 -507.22517 0.0069749004 0.042109364 -0.010884143 -0.01030052 -507.22517 0 255900 -507.22517 -507.22517 4.734337e-05 -0.00051119036 -6.6639033e-05 0.00071985951 -507.22517 0 256000 -507.22517 -507.22517 0.00016361379 0.00015095708 0.00022381003 0.00011607426 -507.22517 0 256100 -507.22517 -507.22517 -1.0638468e-09 -1.040742e-08 -9.5508871e-09 1.6766767e-08 -507.22517 0 256200 -507.22517 -507.22517 -4.5184859e-09 4.4092883e-10 -1.2523295e-08 -1.4730919e-09 -507.22517 0 256213 -507.22517 -507.22517 1.9706811e-09 1.6308696e-09 4.6485679e-09 -3.6739411e-10 -507.22517 0 Loop time of 2.06863 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.223890651 -507.225169225 -507.225169225 Force two-norm initial, final = 0.573982 5.42461e-12 Force max component initial, final = 0.414564 3.67514e-12 Final line search alpha, max atom move = 1 3.67514e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8482 | 1.8482 | 1.8482 | 0.0 | 89.34 Neigh | 0.049857 | 0.049857 | 0.049857 | 0.0 | 2.41 Comm | 0.042372 | 0.042372 | 0.042372 | 0.0 | 2.05 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.05 Other | | 0.127 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6129 ave 6129 max 6129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 256213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256213 -507.16556 -507.16556 -66.092012 -367.73664 -166.20382 335.66442 -507.16556 0 256300 -507.16633 -507.16633 -0.50552771 4.0578478 4.1293358 -9.7037667 -507.16633 0 256400 -507.16633 -507.16633 0.20781498 0.11403409 3.5181141 -3.0087033 -507.16633 0 256500 -507.16633 -507.16633 1.9863501 4.1436918 1.04029 0.77506868 -507.16633 0 256600 -507.16633 -507.16633 -0.0034308842 0.068808738 -0.11119532 0.032093929 -507.16633 0 256700 -507.16633 -507.16633 -0.0011038358 -0.0036036363 -0.0032818925 0.0035740215 -507.16633 0 256753 -507.16633 -507.16633 4.3236902e-06 -0.00026649848 -0.00046214049 0.00074161004 -507.16633 0 Loop time of 1.21055 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.165562962 -507.166333411 -507.166333411 Force two-norm initial, final = 0.432189 7.24602e-07 Force max component initial, final = 0.290746 5.8631e-07 Final line search alpha, max atom move = 1 5.8631e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0724 | 1.0724 | 1.0724 | 0.0 | 88.59 Neigh | 0.04035 | 0.04035 | 0.04035 | 0.0 | 3.33 Comm | 0.025112 | 0.025112 | 0.025112 | 0.0 | 2.07 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.05 Other | | 0.07196 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 256753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256753 -507.12483 -507.12483 -16.828057 -177.84422 -133.65232 261.01237 -507.12483 0 256800 -507.12522 -507.12522 2.1525866 16.193095 4.0017295 -13.737065 -507.12522 0 256900 -507.12524 -507.12524 -0.25441455 -0.14733982 0.13780462 -0.75370846 -507.12524 0 257000 -507.12524 -507.12524 0.34561834 0.36550834 0.52870076 0.14264593 -507.12524 0 257100 -507.12524 -507.12524 -0.48515602 -0.35477939 -0.35970956 -0.74097911 -507.12524 0 257200 -507.12524 -507.12524 0.0003536544 -9.7356897e-05 0.0015108049 -0.00035248476 -507.12524 0 257300 -507.12524 -507.12524 0.00011632996 0.00017238876 5.4285033e-05 0.0001223161 -507.12524 0 257400 -507.12524 -507.12524 1.5694431e-08 -3.183698e-08 -9.0240832e-09 8.7944357e-08 -507.12524 0 257500 -507.12524 -507.12524 9.3670563e-10 3.5377724e-09 -6.8751042e-10 -4.0145101e-11 -507.12524 0 257554 -507.12524 -507.12524 -3.4942842e-09 -6.300614e-09 -7.9546561e-10 -3.3867731e-09 -507.12524 0 Loop time of 1.85173 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.124830181 -507.125244776 -507.125244776 Force two-norm initial, final = 0.284556 7.00124e-12 Force max component initial, final = 0.206387 4.98262e-12 Final line search alpha, max atom move = 1 4.98262e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6373 | 1.6373 | 1.6373 | 0.0 | 88.42 Neigh | 0.061082 | 0.061082 | 0.061082 | 0.0 | 3.30 Comm | 0.038753 | 0.038753 | 0.038753 | 0.0 | 2.09 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.05 Other | | 0.1134 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 257554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257554 -507.10258 -507.10258 15.72546 -42.435131 -82.937668 172.54918 -507.10258 0 257600 -507.10272 -507.10272 -5.9754644 -6.5353814 -0.31504783 -11.075964 -507.10272 0 257700 -507.10273 -507.10273 -1.5048752 -1.5881124 -1.6347145 -1.2917986 -507.10273 0 257800 -507.10273 -507.10273 0.62086269 0.31109302 1.1503902 0.40110484 -507.10273 0 257900 -507.10273 -507.10273 0.038336189 0.092461517 -0.067123918 0.089670967 -507.10273 0 258000 -507.10273 -507.10273 -8.9678854e-05 0.00011559611 0.0020269584 -0.002411591 -507.10273 0 258100 -507.10273 -507.10273 -2.8132963e-06 9.4384745e-05 -0.00010476427 1.9396394e-06 -507.10273 0 258200 -507.10273 -507.10273 -1.6444245e-06 -1.5351285e-06 -6.9268412e-07 -2.7054608e-06 -507.10273 0 258300 -507.10273 -507.10273 -1.6044223e-08 -2.0144876e-08 -2.7892304e-08 -9.5488049e-11 -507.10273 0 258320 -507.10273 -507.10273 6.3819255e-10 -4.5430187e-09 2.9509011e-09 3.5066953e-09 -507.10273 0 Loop time of 1.72509 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.102584172 -507.102731904 -507.102731904 Force two-norm initial, final = 0.162502 7.94482e-12 Force max component initial, final = 0.136452 3.59287e-12 Final line search alpha, max atom move = 1 3.59287e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5603 | 1.5603 | 1.5603 | 0.0 | 90.45 Neigh | 0.022236 | 0.022236 | 0.022236 | 0.0 | 1.29 Comm | 0.034444 | 0.034444 | 0.034444 | 0.0 | 2.00 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.05 Other | | 0.107 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258320 -507.09803 -507.09803 28.823348 42.167803 -22.883151 67.185394 -507.09803 0 258400 -507.09805 -507.09805 -1.7622148 -2.5597498 -1.0831869 -1.6437079 -507.09805 0 258500 -507.09805 -507.09805 0.0099014959 0.010330493 0.057182412 -0.037808417 -507.09805 0 258600 -507.09805 -507.09805 0.0039567207 -0.00083039794 -0.0097486306 0.022449191 -507.09805 0 258700 -507.09805 -507.09805 0.00066792257 0.0008354967 0.00040438566 0.00076388534 -507.09805 0 258800 -507.09805 -507.09805 -5.1761987e-08 -3.3463648e-06 -4.0343167e-06 7.2253956e-06 -507.09805 0 258900 -507.09805 -507.09805 2.7104577e-09 -1.9835591e-08 1.0037565e-08 1.7929399e-08 -507.09805 0 258988 -507.09805 -507.09805 2.2890675e-09 3.2953586e-10 4.148296e-09 2.3893706e-09 -507.09805 0 Loop time of 1.46965 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.098033814 -507.098047756 -507.098047756 Force two-norm initial, final = 0.0664707 4.54956e-12 Force max component initial, final = 0.0531346 3.2809e-12 Final line search alpha, max atom move = 1 3.2809e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3417 | 1.3417 | 1.3417 | 0.0 | 91.30 Neigh | 0.006346 | 0.006346 | 0.006346 | 0.0 | 0.43 Comm | 0.028996 | 0.028996 | 0.028996 | 0.0 | 1.97 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.05 Other | | 0.09167 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258988 -507.11163 -507.11163 36.394477 123.34631 36.822725 -50.985604 -507.11163 0 259000 -507.11168 -507.11168 5.3581349 9.4524457 3.9030328 2.7189264 -507.11168 0 259100 -507.11169 -507.11169 -0.85884985 -2.8911011 2.0197559 -1.7052043 -507.11169 0 259200 -507.11169 -507.11169 0.067019314 0.45423325 -0.29710444 0.04392913 -507.11169 0 259300 -507.11169 -507.11169 -0.00021571423 -0.058050826 0.045326172 0.012077511 -507.11169 0 259400 -507.11169 -507.11169 -0.00097115432 -0.0010529261 -0.00094887366 -0.00091166323 -507.11169 0 259500 -507.11169 -507.11169 3.6327484e-07 2.4996052e-07 2.0882729e-07 6.3103671e-07 -507.11169 0 259600 -507.11169 -507.11169 1.3198892e-08 3.1849534e-09 1.243822e-08 2.3973501e-08 -507.11169 0 259607 -507.11169 -507.11169 -5.9167123e-09 8.6542532e-09 -1.4814054e-08 -1.1590336e-08 -507.11169 0 Loop time of 1.39029 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.111627062 -507.111685742 -507.111685742 Force two-norm initial, final = 0.115245 2.30966e-11 Force max component initial, final = 0.097554 1.17163e-11 Final line search alpha, max atom move = 1 1.17163e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2639 | 1.2639 | 1.2639 | 0.0 | 90.91 Neigh | 0.010348 | 0.010348 | 0.010348 | 0.0 | 0.74 Comm | 0.027754 | 0.027754 | 0.027754 | 0.0 | 2.00 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.05 Other | | 0.0874 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259607 -507.14541 -507.14541 40.446914 217.43729 86.334559 -182.43111 -507.14541 0 259700 -507.14571 -507.14571 -5.8866345 -23.347818 -6.108503 11.796418 -507.14571 0 259800 -507.14571 -507.14571 0.26842489 0.827049 0.10927563 -0.13104995 -507.14571 0 259900 -507.14571 -507.14571 0.00066996698 0.00089129335 0.0035887374 -0.0024701298 -507.14571 0 260000 -507.14571 -507.14571 -4.4849189e-05 2.705409e-05 -0.00011867023 -4.2931429e-05 -507.14571 0 260100 -507.14571 -507.14571 -2.7801041e-08 -2.5932434e-08 -2.4906167e-08 -3.2564523e-08 -507.14571 0 260182 -507.14571 -507.14571 -4.1254817e-09 -1.2490544e-08 1.2374032e-09 -1.1233045e-09 -507.14571 0 Loop time of 1.30333 on 1 procs for 575 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.145410259 -507.145711922 -507.145711922 Force two-norm initial, final = 0.246374 1.87625e-11 Force max component initial, final = 0.171967 9.8774e-12 Final line search alpha, max atom move = 1 9.8774e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1623 | 1.1623 | 1.1623 | 0.0 | 89.18 Neigh | 0.031516 | 0.031516 | 0.031516 | 0.0 | 2.42 Comm | 0.02747 | 0.02747 | 0.02747 | 0.0 | 2.11 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.05 Other | | 0.08122 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 260182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260182 -507.20001 -507.20001 59.405696 366.74964 117.45997 -305.99251 -507.20001 0 260200 -507.20063 -507.20063 -40.577895 -35.373183 -50.26474 -36.095762 -507.20063 0 260300 -507.20071 -507.20071 2.8959899 2.8417758 7.8749913 -2.0287973 -507.20071 0 260400 -507.20071 -507.20071 1.80312 1.0172676 5.238764 -0.8466717 -507.20071 0 260500 -507.20071 -507.20071 0.43490399 0.71713804 -0.26316364 0.85073757 -507.20071 0 260600 -507.20071 -507.20071 0.029462039 0.14379672 0.17184938 -0.22725998 -507.20071 0 260700 -507.20071 -507.20071 0.0013707649 0.0013199311 0.0013099755 0.0014823882 -507.20071 0 260756 -507.20071 -507.20071 3.7221126e-05 -1.976182e-05 -4.6636743e-06 0.00013608887 -507.20071 0 Loop time of 1.30187 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.200006968 -507.200710309 -507.200710309 Force two-norm initial, final = 0.404604 1.19493e-07 Force max component initial, final = 0.290034 1.07627e-07 Final line search alpha, max atom move = 1 1.07627e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1559 | 1.1559 | 1.1559 | 0.0 | 88.78 Neigh | 0.037589 | 0.037589 | 0.037589 | 0.0 | 2.89 Comm | 0.027712 | 0.027712 | 0.027712 | 0.0 | 2.13 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.05 Other | | 0.07988 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260756 -507.27385 -507.27385 64.639221 501.31419 123.67394 -431.07047 -507.27385 0 260800 -507.27506 -507.27506 -42.602862 -68.777311 -37.926218 -21.105058 -507.27506 0 260900 -507.27512 -507.27512 2.6464831 -0.44451126 7.2536462 1.1303143 -507.27512 0 261000 -507.27512 -507.27512 -1.5044581 -0.12583666 -3.0694758 -1.3180619 -507.27512 0 261100 -507.27512 -507.27512 0.062441674 0.031349571 -0.3710524 0.52702785 -507.27512 0 261200 -507.27512 -507.27512 -0.0062904535 -0.071730998 0.26080957 -0.20794993 -507.27512 0 261300 -507.27512 -507.27512 0.0022266252 -0.00013872766 0.0030113136 0.0038072897 -507.27512 0 261400 -507.27512 -507.27512 -8.1483831e-05 -9.1827101e-05 -8.1592518e-05 -7.1031874e-05 -507.27512 0 261500 -507.27512 -507.27512 1.5487349e-06 4.0498348e-07 2.7504585e-06 1.4907626e-06 -507.27512 0 261551 -507.27512 -507.27512 9.645132e-10 4.0471103e-09 -4.0535478e-09 2.8999771e-09 -507.27512 0 Loop time of 1.7141 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.27384989 -507.27511747 -507.27511747 Force two-norm initial, final = 0.55193 1.78508e-11 Force max component initial, final = 0.396405 4.24483e-12 Final line search alpha, max atom move = 1 4.24483e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5334 | 1.5334 | 1.5334 | 0.0 | 89.46 Neigh | 0.039366 | 0.039366 | 0.039366 | 0.0 | 2.30 Comm | 0.035423 | 0.035423 | 0.035423 | 0.0 | 2.07 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.05 Other | | 0.1048 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261551 -507.36412 -507.36412 43.405053 582.29826 114.86064 -566.94374 -507.36412 0 261600 -507.36603 -507.36603 -10.040328 -40.061237 -46.052669 55.992921 -507.36603 0 261700 -507.36613 -507.36613 3.7787176 19.342956 -11.342603 3.3357998 -507.36613 0 261800 -507.36614 -507.36614 -2.6418689 1.6171226 -6.7968281 -2.7459012 -507.36614 0 261900 -507.36614 -507.36614 -0.50114219 0.59656522 0.20995852 -2.3099503 -507.36614 0 262000 -507.36614 -507.36614 -0.0084637798 -0.014340585 -0.14964789 0.13859714 -507.36614 0 262100 -507.36614 -507.36614 -1.3475033e-05 -0.00042092024 -0.00057785858 0.00095835373 -507.36614 0 262200 -507.36614 -507.36614 -0.00044204902 -0.00050609156 -0.00041433045 -0.00040572505 -507.36614 0 262300 -507.36614 -507.36614 8.4091506e-08 9.7481039e-09 -1.7763996e-08 2.6029041e-07 -507.36614 0 262400 -507.36614 -507.36614 5.9246308e-09 2.802099e-08 1.8594719e-08 -2.8841816e-08 -507.36614 0 262428 -507.36614 -507.36614 9.9960002e-09 1.0988897e-08 1.1754011e-08 7.2450928e-09 -507.36614 0 Loop time of 2.09049 on 1 procs for 877 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.364118996 -507.366141629 -507.366141629 Force two-norm initial, final = 0.674597 1.49015e-11 Force max component initial, final = 0.460374 9.29189e-12 Final line search alpha, max atom move = 1 9.29189e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8139 | 1.8139 | 1.8139 | 0.0 | 86.77 Neigh | 0.10161 | 0.10161 | 0.10161 | 0.0 | 4.86 Comm | 0.045584 | 0.045584 | 0.045584 | 0.0 | 2.18 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.05 Other | | 0.1282 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 262428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262428 -507.46807 -507.46807 -5.7694802 603.40852 105.83823 -726.55519 -507.46807 0 262500 -507.47104 -507.47104 -38.139043 -27.014668 -6.7193844 -80.683076 -507.47104 0 262600 -507.4711 -507.4711 4.936568 5.0449274 5.6154384 4.1493381 -507.4711 0 262700 -507.4711 -507.4711 -1.5518759 -1.8574318 -1.2330126 -1.5651832 -507.4711 0 262800 -507.4711 -507.4711 -1.2736639 -1.5927102 -0.77181592 -1.4564655 -507.4711 0 262900 -507.4711 -507.4711 0.011651765 -0.0078907114 -0.027882799 0.070728806 -507.4711 0 263000 -507.4711 -507.4711 0.0015545202 0.0025150801 0.0011930012 0.00095547938 -507.4711 0 263100 -507.4711 -507.4711 -2.7676873e-07 -4.5377329e-06 6.8478795e-06 -3.1404528e-06 -507.4711 0 263123 -507.4711 -507.4711 -5.7621056e-07 1.3526043e-06 -3.2779247e-06 1.9668866e-07 -507.4711 0 Loop time of 1.66161 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.46806893 -507.471104009 -507.471104009 Force two-norm initial, final = 0.783247 3.06268e-09 Force max component initial, final = 0.574319 2.59068e-09 Final line search alpha, max atom move = 1 2.59068e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4223 | 1.4223 | 1.4223 | 0.0 | 85.60 Neigh | 0.10131 | 0.10131 | 0.10131 | 0.0 | 6.10 Comm | 0.036939 | 0.036939 | 0.036939 | 0.0 | 2.22 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.05 Other | | 0.1 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263123 -507.58452 -507.58452 -106.19192 537.82785 84.384441 -940.78804 -507.58452 0 263200 -507.58883 -507.58883 -62.778929 -71.272555 -117.6385 0.57427071 -507.58883 0 263300 -507.589 -507.589 15.226587 -6.4381132 -9.0222613 61.140136 -507.589 0 263400 -507.58903 -507.58903 3.9825155 0.022573726 1.217355 10.707618 -507.58903 0 263500 -507.58904 -507.58904 -0.33834477 -0.50057357 -0.09130423 -0.4231565 -507.58904 0 263600 -507.58904 -507.58904 -0.013126989 0.029555573 0.036281383 -0.10521792 -507.58904 0 263700 -507.58904 -507.58904 0.00049912505 0.00091572111 0.00015294636 0.00042870767 -507.58904 0 263800 -507.58904 -507.58904 -1.0857418e-05 -9.0599164e-06 -1.1209686e-05 -1.2302651e-05 -507.58904 0 263900 -507.58904 -507.58904 -4.4638486e-08 -6.1789301e-08 -4.5815209e-08 -2.6310948e-08 -507.58904 0 263987 -507.58904 -507.58904 5.3338145e-09 7.2597865e-09 7.6239593e-09 1.1176978e-09 -507.58904 0 Loop time of 2.24414 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.58451755 -507.589036222 -507.589036222 Force two-norm initial, final = 0.898184 9.70761e-12 Force max component initial, final = 0.743482 6.02349e-12 Final line search alpha, max atom move = 1 6.02349e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7242 | 1.7242 | 1.7242 | 0.0 | 76.83 Neigh | 0.33865 | 0.33865 | 0.33865 | 0.0 | 15.09 Comm | 0.058314 | 0.058314 | 0.058314 | 0.0 | 2.60 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.05 Other | | 0.1217 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 414 Dangerous builds = 343 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263987 -507.71381 -507.71381 -189.97443 446.29653 62.514047 -1078.7339 -507.71381 0 264000 -507.71765 -507.71765 93.858607 37.162736 152.15606 92.257025 -507.71765 0 264100 -507.71884 -507.71884 2.51381 12.492832 43.507022 -48.458425 -507.71884 0 264200 -507.71885 -507.71885 -2.2426321 -1.7570471 0.44562201 -5.4164712 -507.71885 0 264300 -507.71885 -507.71885 1.2695178 4.4913754 2.2597378 -2.9425596 -507.71885 0 264400 -507.71885 -507.71885 0.026545449 0.021305983 0.037584301 0.020746061 -507.71885 0 264500 -507.71885 -507.71885 -0.00030061016 0.00021823809 -0.0019080964 0.00078802787 -507.71885 0 264600 -507.71885 -507.71885 -7.4358121e-06 1.3534531e-05 -6.375539e-06 -2.9466428e-05 -507.71885 0 264700 -507.71885 -507.71885 1.620377e-06 1.2886818e-06 1.5253812e-06 2.0470679e-06 -507.71885 0 264800 -507.71885 -507.71885 3.7447413e-09 -9.9735788e-09 2.1102442e-08 1.053608e-10 -507.71885 0 264864 -507.71885 -507.71885 2.132563e-09 1.5183167e-08 4.2068642e-09 -1.2992343e-08 -507.71885 0 Loop time of 1.98768 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.713811984 -507.718849416 -507.718849416 Force two-norm initial, final = 0.965784 1.65203e-11 Force max component initial, final = 0.852211 1.19888e-11 Final line search alpha, max atom move = 1 1.19888e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.732 | 1.732 | 1.732 | 0.0 | 87.14 Neigh | 0.090623 | 0.090623 | 0.090623 | 0.0 | 4.56 Comm | 0.043267 | 0.043267 | 0.043267 | 0.0 | 2.18 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.05 Other | | 0.1205 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 106 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 : 264864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264864 -507.84763 -507.84763 -129.52941 450.34907 99.805533 -938.74285 -507.84763 0 264900 -507.85074 -507.85074 3.77789 -2.2771103 -30.322179 43.932959 -507.85074 0 265000 -507.85102 -507.85102 -0.85668402 -0.26073703 0.5027645 -2.8120795 -507.85102 0 265100 -507.85103 -507.85103 1.5534824 2.0099364 0.99063863 1.6598723 -507.85103 0 265200 -507.85103 -507.85103 0.022122326 -0.0076648855 0.03490639 0.039125474 -507.85103 0 265300 -507.85103 -507.85103 0.00055678029 0.00068174465 -0.00027145531 0.0012600515 -507.85103 0 265400 -507.85103 -507.85103 1.5699884e-05 -4.1033216e-05 -2.3797732e-05 0.0001119306 -507.85103 0 265500 -507.85103 -507.85103 8.9993191e-09 1.6561017e-08 7.299638e-09 3.1373022e-09 -507.85103 0 265600 -507.85103 -507.85103 1.5837754e-11 4.8213687e-09 1.9075786e-09 -6.681434e-09 -507.85103 0 265646 -507.85103 -507.85103 -3.118103e-09 7.3277568e-09 1.0307302e-08 -2.6989367e-08 -507.85103 0 Loop time of 1.73051 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.847633163 -507.851027311 -507.851027311 Force two-norm initial, final = 0.86056 2.36952e-11 Force max component initial, final = 0.741368 2.13182e-11 Final line search alpha, max atom move = 1 2.13182e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5344 | 1.5344 | 1.5344 | 0.0 | 88.67 Neigh | 0.051717 | 0.051717 | 0.051717 | 0.0 | 2.99 Comm | 0.036703 | 0.036703 | 0.036703 | 0.0 | 2.12 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.05 Other | | 0.1066 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265646 -507.97233 -507.97233 -111.01529 377.74986 141.69809 -852.49384 -507.97233 0 265700 -507.9749 -507.9749 -89.425943 -175.37362 -61.950859 -30.953355 -507.9749 0 265800 -507.97499 -507.97499 -8.4012879 -10.491342 -1.9975123 -12.715009 -507.97499 0 265900 -507.975 -507.975 -0.0055898231 -0.0037987592 0.046989895 -0.059960605 -507.975 0 266000 -507.975 -507.975 -1.0442288e-05 -0.00014163165 0.00060933169 -0.0004990269 -507.975 0 266100 -507.975 -507.975 -1.3065014e-05 -1.5180526e-05 -1.7153905e-05 -6.8606102e-06 -507.975 0 266200 -507.975 -507.975 -6.6425447e-08 -4.7792732e-08 -9.6481533e-08 -5.5002076e-08 -507.975 0 266289 -507.975 -507.975 5.6468432e-09 4.2547172e-09 6.4531778e-09 6.2326345e-09 -507.975 0 Loop time of 1.45824 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.97232721 -507.974995241 -507.974995241 Force two-norm initial, final = 0.775011 8.03559e-12 Force max component initial, final = 0.673115 5.09453e-12 Final line search alpha, max atom move = 1 5.09453e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2916 | 1.2916 | 1.2916 | 0.0 | 88.57 Neigh | 0.044084 | 0.044084 | 0.044084 | 0.0 | 3.02 Comm | 0.030897 | 0.030897 | 0.030897 | 0.0 | 2.12 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.05 Other | | 0.09077 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37234 ave 37234 max 37234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37234 Ave neighs/atom = 320.983 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266289 -508.08333 -508.08333 -180.13509 187.78194 157.06406 -885.25125 -508.08333 0 266300 -508.08542 -508.08542 83.858012 223.07834 -31.08323 59.578929 -508.08542 0 266400 -508.08613 -508.08613 12.343203 22.616857 -24.017092 38.429845 -508.08613 0 266500 -508.08615 -508.08615 -1.1500903 -0.71046902 -1.8044418 -0.93535998 -508.08615 0 266600 -508.08615 -508.08615 -0.08425062 -0.83252519 0.72685177 -0.14707844 -508.08615 0 266700 -508.08615 -508.08615 0.46124747 0.42463085 0.47040866 0.48870289 -508.08615 0 266800 -508.08615 -508.08615 0.012646409 -0.05357531 0.0091800931 0.082334445 -508.08615 0 266900 -508.08615 -508.08615 -0.00049858092 0.031503262 -0.014728924 -0.018270081 -508.08615 0 267000 -508.08615 -508.08615 0.00053531049 -0.00022727439 0.0016553656 0.00017784027 -508.08615 0 267100 -508.08615 -508.08615 1.1158991e-05 -0.0005159031 0.0008260256 -0.00027664553 -508.08615 0 267200 -508.08615 -508.08615 1.2526459e-06 7.0894928e-07 1.3623126e-06 1.6866759e-06 -508.08615 0 267290 -508.08615 -508.08615 -2.2887708e-09 -1.2037519e-09 9.1433903e-10 -6.5768996e-09 -508.08615 0 Loop time of 2.3063 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.083333179 -508.086145759 -508.086145759 Force two-norm initial, final = 0.756444 8.47026e-12 Force max component initial, final = 0.69887 5.19293e-12 Final line search alpha, max atom move = 1 5.19293e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0281 | 2.0281 | 2.0281 | 0.0 | 87.94 Neigh | 0.08422 | 0.08422 | 0.08422 | 0.0 | 3.65 Comm | 0.049372 | 0.049372 | 0.049372 | 0.0 | 2.14 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.02 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.05 Other | | 0.143 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 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 : 267290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267290 -508.18043 -508.18043 -292.52368 -101.6021 148.89231 -924.86126 -508.18043 0 267300 -508.18281 -508.18281 -217.292 -356.26186 -64.935096 -230.67904 -508.18281 0 267400 -508.1834 -508.1834 5.5212491 8.2658505 17.772123 -9.4742265 -508.1834 0 267500 -508.18343 -508.18343 5.6370898 9.5326965 7.2881683 0.090404779 -508.18343 0 267600 -508.18343 -508.18343 3.1861476 2.4013895 7.3970786 -0.24002523 -508.18343 0 267700 -508.18343 -508.18343 0.10286793 1.2383912 -0.54166792 -0.38811953 -508.18343 0 267800 -508.18343 -508.18343 0.026551308 -0.054557251 -0.042958535 0.17716971 -508.18343 0 267900 -508.18343 -508.18343 0.052159946 0.030134891 0.060404453 0.065940494 -508.18343 0 268000 -508.18343 -508.18343 1.5280235e-05 -0.00015608629 0.00025952696 -5.7599961e-05 -508.18343 0 268100 -508.18343 -508.18343 4.6453725e-06 5.9633058e-06 1.4026821e-05 -6.0540099e-06 -508.18343 0 268200 -508.18343 -508.18343 2.7515413e-08 -4.0040776e-08 1.0747064e-07 1.5116379e-08 -508.18343 0 268273 -508.18343 -508.18343 -2.7299714e-09 -2.7410069e-09 -2.131122e-09 -3.3177853e-09 -508.18343 0 Loop time of 2.29337 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.180428431 -508.183430715 -508.183430715 Force two-norm initial, final = 0.77504 4.42821e-12 Force max component initial, final = 0.729999 2.61895e-12 Final line search alpha, max atom move = 1 2.61895e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9518 | 1.9518 | 1.9518 | 0.0 | 85.11 Neigh | 0.15013 | 0.15013 | 0.15013 | 0.0 | 6.55 Comm | 0.051924 | 0.051924 | 0.051924 | 0.0 | 2.26 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.05 Other | | 0.1381 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 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 : 268273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268273 -508.26227 -508.26227 -325.25256 -359.41928 186.43282 -802.77121 -508.26227 0 268300 -508.26425 -508.26425 51.685754 30.897828 56.037064 68.122371 -508.26425 0 268400 -508.2644 -508.2644 -3.029876 0.80343878 -3.1411647 -6.7519021 -508.2644 0 268500 -508.2644 -508.2644 -0.58717872 2.0331798 -3.8642736 0.069557637 -508.2644 0 268600 -508.2644 -508.2644 -0.39962524 1.5151672 -1.9844522 -0.72959078 -508.2644 0 268700 -508.2644 -508.2644 -0.0030240513 0.054779442 -0.067404129 0.0035525336 -508.2644 0 268773 -508.2644 -508.2644 0.0026272449 0.0088258572 0.012177601 -0.013121723 -508.2644 0 Loop time of 1.13124 on 1 procs for 500 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.262269894 -508.264400688 -508.264400688 Force two-norm initial, final = 0.733008 1.60244e-05 Force max component initial, final = 0.633472 1.03547e-05 Final line search alpha, max atom move = 1 1.03547e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9931 | 0.9931 | 0.9931 | 0.0 | 87.79 Neigh | 0.043642 | 0.043642 | 0.043642 | 0.0 | 3.86 Comm | 0.024298 | 0.024298 | 0.024298 | 0.0 | 2.15 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.05 Other | | 0.0695 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268773 -508.32195 -508.32195 -224.82014 -514.47162 291.24601 -451.23482 -508.32195 0 268800 -508.32257 -508.32257 -102.66704 -105.87336 -78.389815 -123.73795 -508.32257 0 268900 -508.32261 -508.32261 1.6130055 2.7000989 0.077231083 2.0616865 -508.32261 0 269000 -508.32261 -508.32261 2.3414935 0.75103785 3.2262977 3.047145 -508.32261 0 269100 -508.32261 -508.32261 -0.072003099 -2.065666 0.64504026 1.2046164 -508.32261 0 269200 -508.32261 -508.32261 -0.027224247 -0.36389584 -0.32081955 0.60304264 -508.32261 0 269300 -508.32261 -508.32261 -0.006699963 -0.017101095 0.0043272807 -0.0073260745 -508.32261 0 269400 -508.32261 -508.32261 -1.2469894e-06 -1.1411539e-05 5.9274434e-07 7.0778267e-06 -508.32261 0 269500 -508.32261 -508.32261 -2.7032622e-06 -2.8771684e-06 -2.6595552e-06 -2.5730628e-06 -508.32261 0 269600 -508.32261 -508.32261 1.609839e-09 7.8149095e-10 -6.1753799e-10 4.665564e-09 -508.32261 0 269681 -508.32261 -508.32261 -1.9480707e-10 -1.5014118e-09 2.7644938e-09 -1.8475033e-09 -508.32261 0 Loop time of 2.0552 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.321945604 -508.322612475 -508.322612475 Force two-norm initial, final = 0.595097 4.51336e-12 Force max component initial, final = 0.405876 2.18023e-12 Final line search alpha, max atom move = 1 2.18023e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8454 | 1.8454 | 1.8454 | 0.0 | 89.79 Neigh | 0.035022 | 0.035022 | 0.035022 | 0.0 | 1.70 Comm | 0.042314 | 0.042314 | 0.042314 | 0.0 | 2.06 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.05 Other | | 0.1311 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269681 -508.35264 -508.35264 -77.995245 -564.45318 380.67292 -50.20547 -508.35264 0 269700 -508.35277 -508.35277 -1.7361628 1.4179497 0.077947376 -6.7043856 -508.35277 0 269800 -508.35278 -508.35278 1.1219185 -1.2459009 -2.2216006 6.833257 -508.35278 0 269900 -508.35278 -508.35278 -0.025779088 0.17194524 -0.19667002 -0.052612481 -508.35278 0 270000 -508.35278 -508.35278 0.10687083 0.54021122 0.19604587 -0.41564459 -508.35278 0 270100 -508.35278 -508.35278 0.021757403 0.12237975 0.049219512 -0.10632705 -508.35278 0 270200 -508.35278 -508.35278 1.7777728e-05 3.491373e-05 1.1289601e-05 7.1298526e-06 -508.35278 0 270300 -508.35278 -508.35278 8.1160941e-07 -3.2411798e-06 5.2296111e-06 4.4639687e-07 -508.35278 0 270400 -508.35278 -508.35278 1.7305344e-08 1.6347163e-08 1.4583349e-08 2.098552e-08 -508.35278 0 270499 -508.35278 -508.35278 9.2849742e-11 -5.3193224e-09 5.6040133e-09 -6.1416633e-12 -508.35278 0 Loop time of 1.78558 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.352642929 -508.352776308 -508.352776308 Force two-norm initial, final = 0.53913 6.34337e-12 Force max component initial, final = 0.445245 4.41931e-12 Final line search alpha, max atom move = 1 4.41931e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6237 | 1.6237 | 1.6237 | 0.0 | 90.93 Neigh | 0.010947 | 0.010947 | 0.010947 | 0.0 | 0.61 Comm | 0.036018 | 0.036018 | 0.036018 | 0.0 | 2.02 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.05 Other | | 0.1138 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270499 -508.35349 -508.35349 51.819226 -535.46617 430.44443 260.47942 -508.35349 0 270500 -508.35359 -508.35359 -83.621885 -69.903452 -50.218063 -130.74414 -508.35359 0 270600 -508.35383 -508.35383 -2.8328492 -3.8267157 -2.3416768 -2.330155 -508.35383 0 270700 -508.35383 -508.35383 -2.7956853 -1.9231356 -0.56038887 -5.9035315 -508.35383 0 270800 -508.35383 -508.35383 0.22099587 0.80787126 0.46537954 -0.61026319 -508.35383 0 270900 -508.35383 -508.35383 -0.016097721 0.0011003955 -0.15807889 0.10868533 -508.35383 0 271000 -508.35383 -508.35383 0.00064341532 0.00068201934 0.00062089921 0.0006273274 -508.35383 0 271100 -508.35383 -508.35383 -4.6803411e-09 2.1421249e-06 -1.3079671e-06 -8.4819889e-07 -508.35383 0 271161 -508.35383 -508.35383 -1.6038145e-08 -5.6148568e-08 -8.7574236e-09 1.6791558e-08 -508.35383 0 Loop time of 1.46038 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.353486255 -508.353827356 -508.353827356 Force two-norm initial, final = 0.58398 6.07876e-11 Force max component initial, final = 0.422361 4.43021e-11 Final line search alpha, max atom move = 1 4.43021e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3193 | 1.3193 | 1.3193 | 0.0 | 90.34 Neigh | 0.01825 | 0.01825 | 0.01825 | 0.0 | 1.25 Comm | 0.029785 | 0.029785 | 0.029785 | 0.0 | 2.04 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.05 Other | | 0.09213 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271161 -508.2902 -508.2902 169.94959 84.565048 -6.2945567 431.57828 -508.2902 0 271200 -508.29063 -508.29063 -11.398723 -12.196122 -32.516791 10.516745 -508.29063 0 271300 -508.29064 -508.29064 -0.23170634 -0.33539604 0.025403561 -0.38512654 -508.29064 0 271400 -508.29064 -508.29064 -0.13614915 -0.083613081 -0.1660629 -0.15877147 -508.29064 0 271500 -508.29064 -508.29064 -0.18606265 -0.16119945 -0.27261267 -0.12437582 -508.29064 0 271600 -508.29064 -508.29064 -0.0067263153 -0.004524032 -0.0091525534 -0.0065023604 -508.29064 0 271700 -508.29064 -508.29064 -3.8516515e-06 -7.0126859e-06 -1.2585403e-05 8.0431342e-06 -508.29064 0 271800 -508.29064 -508.29064 2.4931344e-08 9.6776997e-09 2.9264474e-08 3.5851859e-08 -508.29064 0 271815 -508.29064 -508.29064 -2.3473369e-08 -3.458376e-08 -1.2273836e-08 -2.3562512e-08 -508.29064 0 Loop time of 1.49923 on 1 procs for 654 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.290198037 -508.290641673 -508.290641673 Force two-norm initial, final = 0.357816 3.67319e-11 Force max component initial, final = 0.340427 2.72822e-11 Final line search alpha, max atom move = 1 2.72822e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3362 | 1.3362 | 1.3362 | 0.0 | 89.12 Neigh | 0.033755 | 0.033755 | 0.033755 | 0.0 | 2.25 Comm | 0.031741 | 0.031741 | 0.031741 | 0.0 | 2.12 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.06 Other | | 0.09652 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271815 -508.25979 -508.25979 79.030432 -537.76343 368.33511 406.51961 -508.25979 0 271900 -508.26033 -508.26033 8.7213154 13.371935 5.1146682 7.6773428 -508.26033 0 272000 -508.26034 -508.26034 -0.26375542 -0.046485013 -0.51936393 -0.22541732 -508.26034 0 272100 -508.26034 -508.26034 -0.033464485 0.016359995 0.021820358 -0.13857381 -508.26034 0 272200 -508.26034 -508.26034 0.001040633 0.0044497114 0.0041783668 -0.0055061791 -508.26034 0 272300 -508.26034 -508.26034 -1.141686e-06 -2.0483743e-06 6.5515822e-07 -2.0318419e-06 -508.26034 0 272400 -508.26034 -508.26034 1.3720473e-08 9.0616258e-09 5.6061521e-09 2.649364e-08 -508.26034 0 272462 -508.26034 -508.26034 -6.0148963e-09 9.7997402e-10 -3.5081805e-08 1.6057142e-08 -508.26034 0 Loop time of 1.40587 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.259788075 -508.26033577 -508.26033577 Force two-norm initial, final = 0.613764 3.56876e-11 Force max component initial, final = 0.424228 2.76711e-11 Final line search alpha, max atom move = 1 2.76711e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.267 | 1.267 | 1.267 | 0.0 | 90.12 Neigh | 0.020384 | 0.020384 | 0.020384 | 0.0 | 1.45 Comm | 0.029077 | 0.029077 | 0.029077 | 0.0 | 2.07 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.05 Other | | 0.08854 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272462 -508.20431 -508.20431 83.444662 -536.84306 360.17359 427.00345 -508.20431 0 272500 -508.20483 -508.20483 -30.172445 -82.862755 -13.277836 5.6232571 -508.20483 0 272600 -508.20486 -508.20486 -0.49548764 0.27721613 -2.21884 0.455161 -508.20486 0 272700 -508.20486 -508.20486 0.0120624 0.01164539 -0.043037673 0.067579482 -508.20486 0 272800 -508.20486 -508.20486 0.029513743 0.048519245 0.036452429 0.0035695534 -508.20486 0 272900 -508.20486 -508.20486 -9.3683327e-08 1.7658636e-05 -1.8789369e-05 8.4968267e-07 -508.20486 0 273000 -508.20486 -508.20486 -1.9963665e-08 -2.2218444e-08 -8.531209e-09 -2.9141343e-08 -508.20486 0 273100 -508.20486 -508.20486 2.3397337e-08 4.9503064e-08 -3.5105075e-09 2.4199453e-08 -508.20486 0 273161 -508.20486 -508.20486 3.3609239e-09 -5.9519672e-09 4.3350923e-09 1.1699647e-08 -508.20486 0 Loop time of 1.55966 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.204312091 -508.204855918 -508.204855918 Force two-norm initial, final = 0.618803 1.16928e-11 Force max component initial, final = 0.423522 9.22919e-12 Final line search alpha, max atom move = 1 9.22919e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3995 | 1.3995 | 1.3995 | 0.0 | 89.73 Neigh | 0.026667 | 0.026667 | 0.026667 | 0.0 | 1.71 Comm | 0.032466 | 0.032466 | 0.032466 | 0.0 | 2.08 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.05 Other | | 0.1 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37454 ave 37454 max 37454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37454 Ave neighs/atom = 322.879 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273161 -508.12765 -508.12765 116.63996 -472.72636 338.38783 484.2584 -508.12765 0 273200 -508.12832 -508.12832 42.551661 -10.121814 77.745632 60.031164 -508.12832 0 273300 -508.12834 -508.12834 -2.3200763 -5.3319488 -1.036534 -0.59174614 -508.12834 0 273400 -508.12834 -508.12834 -0.39855756 -0.3927047 1.4506842 -2.2536522 -508.12834 0 273500 -508.12834 -508.12834 -0.2276061 0.074705407 -0.56043399 -0.19708973 -508.12834 0 273577 -508.12834 -508.12834 -0.0017484111 0.0055228376 0.020607452 -0.031375523 -508.12834 0 Loop time of 0.95071 on 1 procs for 416 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.127650994 -508.128336675 -508.128336675 Force two-norm initial, final = 0.607249 3.69258e-05 Force max component initial, final = 0.382056 2.47518e-05 Final line search alpha, max atom move = 1 2.47518e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83998 | 0.83998 | 0.83998 | 0.0 | 88.35 Neigh | 0.032359 | 0.032359 | 0.032359 | 0.0 | 3.40 Comm | 0.01986 | 0.01986 | 0.01986 | 0.0 | 2.09 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.05 Other | | 0.05792 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273577 -508.0407 -508.0407 239.84548 -260.86103 312.59218 667.80529 -508.0407 0 273600 -508.04196 -508.04196 -6.4653373 0.089874088 5.0438998 -24.529786 -508.04196 0 273700 -508.04211 -508.04211 -1.1832177 -0.36721217 6.4306571 -9.6130979 -508.04211 0 273800 -508.04211 -508.04211 0.025963889 0.019416866 0.15768098 -0.099206182 -508.04211 0 273900 -508.04211 -508.04211 -0.00067087604 -0.0045206808 0.010732284 -0.0082242315 -508.04211 0 274000 -508.04211 -508.04211 -4.3373153e-06 -6.2917341e-06 -2.3272395e-06 -4.3929722e-06 -508.04211 0 274100 -508.04211 -508.04211 3.5189872e-09 3.1432191e-08 6.7981852e-09 -2.7673414e-08 -508.04211 0 274134 -508.04211 -508.04211 -3.3876804e-08 -4.7283925e-08 -2.398144e-08 -3.0365046e-08 -508.04211 0 Loop time of 1.30826 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.040696651 -508.042107444 -508.042107444 Force two-norm initial, final = 0.638532 4.87082e-11 Force max component initial, final = 0.526904 3.73188e-11 Final line search alpha, max atom move = 1 3.73188e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1532 | 1.1532 | 1.1532 | 0.0 | 88.15 Neigh | 0.044936 | 0.044936 | 0.044936 | 0.0 | 3.43 Comm | 0.027556 | 0.027556 | 0.027556 | 0.0 | 2.11 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.05 Other | | 0.08168 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274134 -507.9601 -507.9601 328.98944 -53.281403 270.35168 769.89804 -507.9601 0 274200 -507.96202 -507.96202 7.5096939 -7.2868741 24.72157 5.0943859 -507.96202 0 274300 -507.96207 -507.96207 -0.090264123 -0.25863436 0.0082428732 -0.020400887 -507.96207 0 274400 -507.96207 -507.96207 0.069412456 -0.18122772 -0.043442954 0.43290804 -507.96207 0 274500 -507.96207 -507.96207 0.00026860484 -0.00010463454 -0.0063213088 0.0072317578 -507.96207 0 274537 -507.96207 -507.96207 -1.3470616e-06 0.00014455111 0.00013503334 -0.00028362563 -507.96207 0 Loop time of 0.959408 on 1 procs for 403 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.960101912 -507.962068246 -507.962068246 Force two-norm initial, final = 0.673509 3.80009e-07 Force max component initial, final = 0.607559 2.23824e-07 Final line search alpha, max atom move = 1 2.23824e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.802 | 0.802 | 0.802 | 0.0 | 83.59 Neigh | 0.078808 | 0.078808 | 0.078808 | 0.0 | 8.21 Comm | 0.022805 | 0.022805 | 0.022805 | 0.0 | 2.38 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.05 Other | | 0.05524 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 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 : 274537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274537 -507.89523 -507.89523 278.74746 -3.522143 209.16173 630.6028 -507.89523 0 274600 -507.89652 -507.89652 3.2530658 -17.04905 15.069672 11.738575 -507.89652 0 274700 -507.89657 -507.89657 -2.6763102 -1.6489958 -1.7188061 -4.6611288 -507.89657 0 274800 -507.89657 -507.89657 -6.8087999e-06 1.319851 -1.5015339 0.18166254 -507.89657 0 274900 -507.89657 -507.89657 0.00022782733 0.00063741218 -0.00031491131 0.00036098112 -507.89657 0 275000 -507.89657 -507.89657 8.8215796e-07 1.3241716e-06 -4.3115937e-07 1.7534616e-06 -507.89657 0 275100 -507.89657 -507.89657 -1.0525062e-08 -1.5131306e-07 1.3878057e-07 -1.904269e-08 -507.89657 0 275198 -507.89657 -507.89657 5.6810654e-10 -2.8212912e-10 -1.0114789e-10 2.0875966e-09 -507.89657 0 Loop time of 1.5081 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.895228457 -507.896568252 -507.896568252 Force two-norm initial, final = 0.547135 2.67248e-12 Force max component initial, final = 0.497757 1.64785e-12 Final line search alpha, max atom move = 1 1.64785e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3175 | 1.3175 | 1.3175 | 0.0 | 87.36 Neigh | 0.066871 | 0.066871 | 0.066871 | 0.0 | 4.43 Comm | 0.032168 | 0.032168 | 0.032168 | 0.0 | 2.13 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.05 Other | | 0.09066 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 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 : 275198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275198 -507.84803 -507.84803 201.21081 25.496181 141.99471 436.14154 -507.84803 0 275200 -507.84806 -507.84806 1.2418295 59.242729 31.167572 -86.684813 -507.84806 0 275300 -507.84866 -507.84866 -3.9311836 -1.327794 -15.256683 4.7909263 -507.84866 0 275400 -507.84866 -507.84866 -1.0885754 -2.9565395 -0.074981439 -0.23420527 -507.84866 0 275500 -507.84866 -507.84866 0.20064437 0.21210269 0.10184946 0.28798096 -507.84866 0 275600 -507.84866 -507.84866 0.00047905883 0.0031113672 -0.0011434915 -0.00053069923 -507.84866 0 275700 -507.84866 -507.84866 3.3162675e-05 2.1311979e-05 2.1926997e-05 5.6249048e-05 -507.84866 0 275800 -507.84866 -507.84866 1.2504338e-09 5.4342723e-09 7.7138089e-11 -1.760109e-09 -507.84866 0 275900 -507.84866 -507.84866 1.2242073e-09 1.4709745e-09 7.2692757e-10 1.4747198e-09 -507.84866 0 275934 -507.84866 -507.84866 7.1344402e-10 7.5128215e-10 4.2824897e-10 9.6080094e-10 -507.84866 0 Loop time of 1.64055 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.848026732 -507.848663755 -507.848663755 Force two-norm initial, final = 0.377347 2.36593e-12 Force max component initial, final = 0.344338 7.58581e-13 Final line search alpha, max atom move = 1 7.58581e-13 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4737 | 1.4737 | 1.4737 | 0.0 | 89.83 Neigh | 0.031147 | 0.031147 | 0.031147 | 0.0 | 1.90 Comm | 0.033477 | 0.033477 | 0.033477 | 0.0 | 2.04 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.06 Other | | 0.1011 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 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 : 275934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275934 -507.81907 -507.81907 79.737253 -21.708623 56.849253 204.07113 -507.81907 0 276000 -507.81921 -507.81921 -0.4995317 -0.54494427 -0.17852815 -0.77512268 -507.81921 0 276100 -507.81921 -507.81921 -0.040052655 -0.013869482 -0.0074048123 -0.09888367 -507.81921 0 276200 -507.81921 -507.81921 -0.0029669543 0.0065612898 -0.021748046 0.0062858928 -507.81921 0 276300 -507.81921 -507.81921 4.4872935e-05 -0.00043148709 0.00041548323 0.00015062267 -507.81921 0 276400 -507.81921 -507.81921 4.2331864e-08 3.1881634e-08 1.5999133e-07 -6.4877373e-08 -507.81921 0 276500 -507.81921 -507.81921 -1.2220933e-08 -1.5546029e-08 -8.2987504e-09 -1.281802e-08 -507.81921 0 276525 -507.81921 -507.81921 -2.2839085e-09 -1.0995001e-09 -3.4866106e-09 -2.2656147e-09 -507.81921 0 Loop time of 1.32997 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.819074347 -507.819207 -507.819207 Force two-norm initial, final = 0.173895 3.61056e-12 Force max component initial, final = 0.161143 2.75335e-12 Final line search alpha, max atom move = 1 2.75335e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2014 | 1.2014 | 1.2014 | 0.0 | 90.34 Neigh | 0.01783 | 0.01783 | 0.01783 | 0.0 | 1.34 Comm | 0.026866 | 0.026866 | 0.026866 | 0.0 | 2.02 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.05 Other | | 0.08304 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 276525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276525 -507.80824 -507.80824 -37.232109 -50.698301 -35.464018 -25.534009 -507.80824 0 276600 -507.80828 -507.80828 0.42618685 -0.9727565 -1.5359792 3.7872963 -507.80828 0 276700 -507.80828 -507.80828 0.16530158 0.18145344 -0.15668708 0.47113838 -507.80828 0 276800 -507.80828 -507.80828 -1.0114262 -0.66209378 -1.0725882 -1.2995966 -507.80828 0 276900 -507.80828 -507.80828 0.010245174 -0.03068217 -0.068226293 0.12964399 -507.80828 0 277000 -507.80828 -507.80828 0.00030867416 0.0010914955 0.0016146039 -0.0017800769 -507.80828 0 277100 -507.80828 -507.80828 -1.1641819e-06 1.2616664e-06 2.192722e-06 -6.9469342e-06 -507.80828 0 277200 -507.80828 -507.80828 -1.6859326e-07 -8.051384e-08 -1.9524937e-07 -2.3001657e-07 -507.80828 0 277267 -507.80828 -507.80828 2.7984592e-09 2.3785098e-09 1.3439973e-09 4.6728704e-09 -507.80828 0 Loop time of 1.68952 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 = -507.80824475 -507.808279365 -507.808279365 Force two-norm initial, final = 0.059603 6.30003e-12 Force max component initial, final = 0.0400363 3.69006e-12 Final line search alpha, max atom move = 1 3.69006e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5447 | 1.5447 | 1.5447 | 0.0 | 91.43 Neigh | 0.002986 | 0.002986 | 0.002986 | 0.0 | 0.18 Comm | 0.033109 | 0.033109 | 0.033109 | 0.0 | 1.96 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.05 Other | | 0.1077 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277267 -507.81674 -507.81674 -148.86922 -80.811018 -123.02956 -242.76709 -507.81674 0 277300 -507.81708 -507.81708 -28.069694 -61.471144 -22.779276 0.041336661 -507.81708 0 277400 -507.8171 -507.8171 2.3815359 0.36786744 4.3069156 2.4698248 -507.8171 0 277500 -507.8171 -507.8171 0.050981339 0.047368647 -0.0087517864 0.11432716 -507.8171 0 277600 -507.8171 -507.8171 0.062039393 0.10548516 -0.057236749 0.13786977 -507.8171 0 277700 -507.8171 -507.8171 1.1419887e-05 8.1589527e-06 -1.3569693e-05 3.9670401e-05 -507.8171 0 277800 -507.8171 -507.8171 1.1368127e-07 -1.2172742e-06 -5.9569022e-07 2.1540083e-06 -507.8171 0 277900 -507.8171 -507.8171 1.6426849e-07 9.8225637e-08 1.8487434e-07 2.0970549e-07 -507.8171 0 278000 -507.8171 -507.8171 -2.2901654e-09 -1.5086652e-09 3.6556665e-09 -9.0174975e-09 -507.8171 0 278100 -507.8171 -507.8171 -9.1278095e-10 -8.6983147e-10 -5.7825029e-10 -1.2902611e-09 -507.8171 0 278126 -507.8171 -507.8171 7.3646715e-10 -3.6407138e-09 2.1281436e-09 3.7219717e-09 -507.8171 0 Loop time of 1.90972 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 = -507.816741061 -507.817104214 -507.817104214 Force two-norm initial, final = 0.239284 4.72012e-12 Force max component initial, final = 0.191707 2.93899e-12 Final line search alpha, max atom move = 1 2.93899e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7257 | 1.7257 | 1.7257 | 0.0 | 90.37 Neigh | 0.027302 | 0.027302 | 0.027302 | 0.0 | 1.43 Comm | 0.038299 | 0.038299 | 0.038299 | 0.0 | 2.01 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.05 Other | | 0.1171 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278126 -507.84566 -507.84566 -213.0357 -29.198142 -194.66555 -415.24341 -507.84566 0 278200 -507.8466 -507.8466 -15.252001 -17.889653 -2.3965615 -25.46979 -507.8466 0 278300 -507.84662 -507.84662 -5.0263863 -2.1921472 -5.8276673 -7.0593444 -507.84662 0 278400 -507.84662 -507.84662 0.69706632 0.97447281 2.0688498 -0.95212363 -507.84662 0 278500 -507.84662 -507.84662 -0.20552485 -0.34578327 -0.11142599 -0.15936529 -507.84662 0 278600 -507.84662 -507.84662 -0.00039812207 -0.0026630443 0.00076104006 0.00070763804 -507.84662 0 278700 -507.84662 -507.84662 -1.7122565e-06 3.003299e-05 -1.9216309e-05 -1.595345e-05 -507.84662 0 278800 -507.84662 -507.84662 3.327792e-08 -1.303513e-06 -4.0408683e-06 5.4442151e-06 -507.84662 0 278900 -507.84662 -507.84662 4.1965547e-08 3.979105e-08 4.5281088e-08 4.0824504e-08 -507.84662 0 279000 -507.84662 -507.84662 -7.2392846e-10 3.6136386e-10 -6.1945919e-09 3.6614427e-09 -507.84662 0 279069 -507.84662 -507.84662 7.6433841e-10 2.0329266e-09 2.2007466e-09 -1.9406579e-09 -507.84662 0 Loop time of 2.17482 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.845658978 -507.846622957 -507.846622957 Force two-norm initial, final = 0.386743 3.89756e-12 Force max component initial, final = 0.327862 1.73732e-12 Final line search alpha, max atom move = 1 1.73732e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9243 | 1.9243 | 1.9243 | 0.0 | 88.48 Neigh | 0.072482 | 0.072482 | 0.072482 | 0.0 | 3.33 Comm | 0.045302 | 0.045302 | 0.045302 | 0.0 | 2.08 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.05 Other | | 0.1313 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 88 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 : 279069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279069 -507.89401 -507.89401 -250.60037 57.088139 -262.6417 -546.24755 -507.89401 0 279100 -507.89552 -507.89552 -11.365041 90.884526 -62.399148 -62.5805 -507.89552 0 279200 -507.89563 -507.89563 -7.141064 -23.274392 -1.5305577 3.3817578 -507.89563 0 279300 -507.89563 -507.89563 -1.7153404 -1.7313117 -2.120459 -1.2942507 -507.89563 0 279400 -507.89563 -507.89563 -0.01401852 -0.022961784 -0.0019378292 -0.017155946 -507.89563 0 279500 -507.89563 -507.89563 -0.00026895368 -0.00014452025 -0.00042551179 -0.000236829 -507.89563 0 279600 -507.89563 -507.89563 9.5562768e-08 6.8002118e-07 -1.9440625e-06 1.5507296e-06 -507.89563 0 279634 -507.89563 -507.89563 5.1171013e-06 5.1036031e-06 5.5980574e-06 4.6496433e-06 -507.89563 0 Loop time of 1.30831 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.894008402 -507.89563498 -507.89563498 Force two-norm initial, final = 0.511094 7.02095e-09 Force max component initial, final = 0.431208 4.41825e-09 Final line search alpha, max atom move = 1 4.41825e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.162 | 1.162 | 1.162 | 0.0 | 88.82 Neigh | 0.039275 | 0.039275 | 0.039275 | 0.0 | 3.00 Comm | 0.026894 | 0.026894 | 0.026894 | 0.0 | 2.06 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.05 Other | | 0.07931 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279634 -507.95718 -507.95718 -187.8441 259.10839 -318.43656 -504.20413 -507.95718 0 279700 -507.95852 -507.95852 -21.719219 -3.8172622 -46.076357 -15.264038 -507.95852 0 279800 -507.95855 -507.95855 -1.9541029 -5.3180008 -1.20633 0.66202198 -507.95855 0 279900 -507.95855 -507.95855 0.0025171226 0.26549219 0.0077473374 -0.26568816 -507.95855 0 280000 -507.95855 -507.95855 0.00010207274 -0.0028033698 0.002256368 0.00085321996 -507.95855 0 280100 -507.95855 -507.95855 -0.00023625518 -0.00010623559 -5.129531e-05 -0.00055123465 -507.95855 0 280101 -507.95855 -507.95855 6.7095324e-06 -8.9601449e-06 2.1202473e-06 2.6968495e-05 -507.95855 0 Loop time of 1.12268 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.957175878 -507.958553392 -507.958553392 Force two-norm initial, final = 0.539376 9.76164e-08 Force max component initial, final = 0.39792 2.78869e-08 Final line search alpha, max atom move = 1 2.78869e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97786 | 0.97786 | 0.97786 | 0.0 | 87.10 Neigh | 0.052674 | 0.052674 | 0.052674 | 0.0 | 4.69 Comm | 0.023891 | 0.023891 | 0.023891 | 0.0 | 2.13 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.05 Other | | 0.06754 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280101 -508.02044 -508.02044 -25.469491 556.19554 -347.97786 -284.62615 -508.02044 0 280200 -508.02099 -508.02099 -1.0051995 -0.51690711 0.53479166 -3.033483 -508.02099 0 280300 -508.021 -508.021 0.074185793 -1.6844834 0.84629413 1.0607467 -508.021 0 280400 -508.021 -508.021 -0.2480377 -0.38326335 -0.14967029 -0.21117947 -508.021 0 280451 -508.021 -508.021 0.07481524 0.070046618 0.043412306 0.1109868 -508.021 0 Loop time of 0.835097 on 1 procs for 350 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.020435264 -508.020995875 -508.020995875 Force two-norm initial, final = 0.573862 0.000109798 Force max component initial, final = 0.438872 8.7582e-05 Final line search alpha, max atom move = 1 8.7582e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73246 | 0.73246 | 0.73246 | 0.0 | 87.71 Neigh | 0.032392 | 0.032392 | 0.032392 | 0.0 | 3.88 Comm | 0.017678 | 0.017678 | 0.017678 | 0.0 | 2.12 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.06 Other | | 0.05201 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280451 -508.07052 -508.07052 21.71547 660.57986 -365.70966 -229.72379 -508.07052 0 280500 -508.07091 -508.07091 -10.051728 -12.020073 -20.389557 2.2544467 -508.07091 0 280600 -508.07092 -508.07092 3.3110301 5.1711116 4.913796 -0.1518173 -508.07092 0 280700 -508.07092 -508.07092 -0.078976187 1.8799529 -1.2744627 -0.84241871 -508.07092 0 280800 -508.07092 -508.07092 -0.52813613 -1.4922025 0.43819205 -0.53039795 -508.07092 0 280900 -508.07092 -508.07092 0.013145386 0.14181393 -0.051101603 -0.051276171 -508.07092 0 281000 -508.07092 -508.07092 0.00037947447 0.00020124599 0.0026976736 -0.0017604962 -508.07092 0 281100 -508.07092 -508.07092 0.00031241155 0.0008795528 -5.7278348e-05 0.00011496019 -508.07092 0 281200 -508.07092 -508.07092 1.3177968e-07 -1.8813853e-05 1.9926031e-05 -7.16839e-07 -508.07092 0 281269 -508.07092 -508.07092 -9.0162922e-09 -2.2206969e-08 -2.3021028e-09 -2.5398044e-09 -508.07092 0 Loop time of 1.88353 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.070517872 -508.070920966 -508.070920966 Force two-norm initial, final = 0.627574 2.06362e-11 Force max component initial, final = 0.521212 1.75159e-11 Final line search alpha, max atom move = 1 1.75159e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6971 | 1.6971 | 1.6971 | 0.0 | 90.10 Neigh | 0.028316 | 0.028316 | 0.028316 | 0.0 | 1.50 Comm | 0.038297 | 0.038297 | 0.038297 | 0.0 | 2.03 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.05 Other | | 0.1186 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281269 -508.10299 -508.10299 -0.394944 637.66146 -366.97169 -271.8746 -508.10299 0 281300 -508.10343 -508.10343 -10.755331 -22.21896 7.1374107 -17.184445 -508.10343 0 281400 -508.10346 -508.10346 0.023425703 2.0309457 -1.2979084 -0.66276021 -508.10346 0 281500 -508.10346 -508.10346 -0.0050717847 0.10055438 0.094659584 -0.21042932 -508.10346 0 281600 -508.10346 -508.10346 -1.8222745e-05 -7.1788155e-05 0.00028198625 -0.00026486633 -508.10346 0 281700 -508.10346 -508.10346 1.7908642e-07 1.5005359e-07 2.1869159e-07 1.6851408e-07 -508.10346 0 281800 -508.10346 -508.10346 3.5327011e-09 1.0172928e-08 7.7126689e-09 -7.2874934e-09 -508.10346 0 281900 -508.10346 -508.10346 5.9496063e-09 3.8076666e-09 9.2227564e-09 4.8183961e-09 -508.10346 0 281915 -508.10346 -508.10346 1.1057427e-09 5.9172749e-09 -2.7618878e-09 1.6184097e-10 -508.10346 0 Loop time of 1.46306 on 1 procs for 646 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.102994853 -508.103457944 -508.103457944 Force two-norm initial, final = 0.623784 5.38223e-12 Force max component initial, final = 0.503118 4.66709e-12 Final line search alpha, max atom move = 1 4.66709e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3142 | 1.3142 | 1.3142 | 0.0 | 89.83 Neigh | 0.027119 | 0.027119 | 0.027119 | 0.0 | 1.85 Comm | 0.0299 | 0.0299 | 0.0299 | 0.0 | 2.04 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.05 Other | | 0.09093 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 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 : 281915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281915 -508.11697 -508.11697 -5.037314 586.83013 -346.38511 -255.55696 -508.11697 0 282000 -508.11736 -508.11736 -11.052902 -20.303169 -10.304207 -2.5513283 -508.11736 0 282100 -508.11736 -508.11736 0.46859141 0.71597766 0.28827627 0.40152031 -508.11736 0 282200 -508.11737 -508.11737 -0.16744282 -0.10514557 -0.61540865 0.21822575 -508.11737 0 282300 -508.11737 -508.11737 -0.011848903 -0.037149882 -0.022283457 0.02388663 -508.11737 0 282400 -508.11737 -508.11737 -2.1863045e-05 0.00085750694 -0.00011837035 -0.00080472573 -508.11737 0 282500 -508.11737 -508.11737 1.5815055e-07 2.6297829e-08 1.6623116e-07 2.8192268e-07 -508.11737 0 282600 -508.11737 -508.11737 -1.9377572e-09 8.1264863e-09 -1.292355e-08 -1.0162074e-09 -508.11737 0 282616 -508.11737 -508.11737 -8.2085177e-10 1.9546968e-09 -1.3061357e-09 -3.1111164e-09 -508.11737 0 Loop time of 1.6776 on 1 procs for 701 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.116965834 -508.117365071 -508.117365071 Force two-norm initial, final = 0.578178 5.31404e-12 Force max component initial, final = 0.462991 2.4548e-12 Final line search alpha, max atom move = 1 2.4548e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4728 | 1.4728 | 1.4728 | 0.0 | 87.79 Neigh | 0.064851 | 0.064851 | 0.064851 | 0.0 | 3.87 Comm | 0.035686 | 0.035686 | 0.035686 | 0.0 | 2.13 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.05 Other | | 0.1033 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 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 : 282616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282616 -508.1118 -508.1118 42.20077 535.45888 -302.39231 -106.46426 -508.1118 0 282700 -508.11193 -508.11193 0.62606021 0.96543388 1.0512602 -0.13851348 -508.11193 0 282800 -508.11193 -508.11193 0.50722955 -0.32369355 0.3592242 1.486158 -508.11193 0 282900 -508.11193 -508.11193 -0.001107735 0.00045453517 0.0078380053 -0.011615745 -508.11193 0 283000 -508.11193 -508.11193 -1.6996175e-05 -0.00017142231 0.00011266773 7.7660566e-06 -508.11193 0 283100 -508.11193 -508.11193 1.1358196e-07 7.1722485e-08 1.7863167e-07 9.0391719e-08 -508.11193 0 283200 -508.11193 -508.11193 1.543906e-08 1.2053759e-08 7.7197037e-09 2.6543719e-08 -508.11193 0 283234 -508.11193 -508.11193 4.3870188e-09 1.3581981e-08 6.5993243e-09 -7.0202484e-09 -508.11193 0 Loop time of 1.41751 on 1 procs for 618 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.111796937 -508.111931374 -508.111931374 Force two-norm initial, final = 0.493127 1.35232e-11 Force max component initial, final = 0.422438 1.07125e-11 Final line search alpha, max atom move = 1 1.07125e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2849 | 1.2849 | 1.2849 | 0.0 | 90.65 Neigh | 0.012934 | 0.012934 | 0.012934 | 0.0 | 0.91 Comm | 0.028477 | 0.028477 | 0.028477 | 0.0 | 2.01 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.05 Other | | 0.09028 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37122 ave 37122 max 37122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37122 Ave neighs/atom = 320.017 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283234 -508.08669 -508.08669 116.95392 435.53937 -236.48046 151.80285 -508.08669 0 283300 -508.08694 -508.08694 0.68694553 -1.1203238 -3.9494482 7.1306087 -508.08694 0 283400 -508.08695 -508.08695 0.43224691 -0.063232352 0.48210713 0.87786595 -508.08695 0 283500 -508.08695 -508.08695 0.19764558 -0.045077063 0.087000985 0.55101283 -508.08695 0 283600 -508.08695 -508.08695 -0.11322784 -0.15063576 -0.24171574 0.052667985 -508.08695 0 283700 -508.08695 -508.08695 0.10247226 -0.13527213 0.15143415 0.29125475 -508.08695 0 283800 -508.08695 -508.08695 0.0017262461 0.0056497875 0.00067525661 -0.0011463058 -508.08695 0 283900 -508.08695 -508.08695 -0.00049340809 -0.00056083585 -0.00047667331 -0.00044271511 -508.08695 0 284000 -508.08695 -508.08695 -7.195167e-06 1.3925083e-05 -1.6168038e-05 -1.9342546e-05 -508.08695 0 284100 -508.08695 -508.08695 -3.173458e-09 -7.2579559e-09 1.0144306e-08 -1.2406724e-08 -508.08695 0 284166 -508.08695 -508.08695 1.4719126e-09 1.1565961e-09 -2.1967519e-09 5.4558937e-09 -508.08695 0 Loop time of 2.14352 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.086686021 -508.086949571 -508.086949571 Force two-norm initial, final = 0.413799 5.66721e-12 Force max component initial, final = 0.34361 4.3045e-12 Final line search alpha, max atom move = 1 4.3045e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9382 | 1.9382 | 1.9382 | 0.0 | 90.42 Neigh | 0.025101 | 0.025101 | 0.025101 | 0.0 | 1.17 Comm | 0.043378 | 0.043378 | 0.043378 | 0.0 | 2.02 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.05 Other | | 0.1354 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37126 ave 37126 max 37126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37126 Ave neighs/atom = 320.052 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 : 284166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284166 -508.04322 -508.04322 171.14412 259.57504 -172.91107 426.7684 -508.04322 0 284200 -508.04435 -508.04435 -17.076249 13.785209 -34.188549 -30.825407 -508.04435 0 284300 -508.04442 -508.04442 6.289308 2.3739862 10.249795 6.2441425 -508.04442 0 284400 -508.04442 -508.04442 4.1388454 3.1862999 3.9418524 5.2883838 -508.04442 0 284500 -508.04442 -508.04442 -1.0928053 -2.3846167 -0.20194712 -0.69185218 -508.04442 0 284600 -508.04442 -508.04442 -0.028971589 0.043737591 -0.0011346323 -0.12951773 -508.04442 0 284700 -508.04442 -508.04442 -0.0014958543 -0.00058298151 -0.0026565594 -0.001248022 -508.04442 0 284800 -508.04442 -508.04442 6.5018401e-07 -7.4965123e-06 1.5369994e-06 7.9100649e-06 -508.04442 0 284900 -508.04442 -508.04442 -7.8326207e-08 1.6038814e-08 -4.7144428e-08 -2.0387301e-07 -508.04442 0 285000 -508.04442 -508.04442 -2.4122365e-08 -2.8090201e-08 -3.3518611e-08 -1.0758282e-08 -508.04442 0 285100 -508.04442 -508.04442 -8.3990417e-09 -8.6037419e-09 -8.1047355e-09 -8.4886478e-09 -508.04442 0 285147 -508.04442 -508.04442 7.3896173e-09 9.8890962e-09 1.3523371e-08 -1.2436154e-09 -508.04442 0 Loop time of 2.27499 on 1 procs for 981 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.043216662 -508.044424754 -508.044424754 Force two-norm initial, final = 0.440543 1.33061e-11 Force max component initial, final = 0.336727 1.06732e-11 Final line search alpha, max atom move = 1 1.06732e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0127 | 2.0127 | 2.0127 | 0.0 | 88.47 Neigh | 0.07356 | 0.07356 | 0.07356 | 0.0 | 3.23 Comm | 0.04737 | 0.04737 | 0.04737 | 0.0 | 2.08 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.05 Other | | 0.1399 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37130 ave 37130 max 37130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37130 Ave neighs/atom = 320.086 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 : 285147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285147 -507.98486 -507.98486 164.5267 37.940494 -153.71669 609.35629 -507.98486 0 285200 -507.98689 -507.98689 -44.296597 -66.230346 -25.167268 -41.492176 -507.98689 0 285300 -507.98695 -507.98695 -1.1473492 -1.6051971 -1.50847 -0.32838054 -507.98695 0 285400 -507.98695 -507.98695 -0.86185799 -1.7560129 -0.01954318 -0.81001787 -507.98695 0 285500 -507.98695 -507.98695 0.023926318 0.25029827 -0.37817045 0.19965113 -507.98695 0 285600 -507.98695 -507.98695 -0.00019348768 -0.00019190244 -0.00015943599 -0.00022912461 -507.98695 0 285700 -507.98695 -507.98695 -9.5469671e-07 -6.6486942e-06 4.9667286e-06 -1.1821245e-06 -507.98695 0 285800 -507.98695 -507.98695 1.2597153e-08 -2.1912067e-09 5.4887576e-08 -1.4904911e-08 -507.98695 0 285810 -507.98695 -507.98695 3.2012161e-08 5.6241327e-09 1.0581099e-08 7.983125e-08 -507.98695 0 Loop time of 1.49556 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 = -507.984859712 -507.986947174 -507.986947174 Force two-norm initial, final = 0.531262 6.39494e-11 Force max component initial, final = 0.48089 6.2997e-11 Final line search alpha, max atom move = 1 6.2997e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3082 | 1.3082 | 1.3082 | 0.0 | 87.47 Neigh | 0.064783 | 0.064783 | 0.064783 | 0.0 | 4.33 Comm | 0.031651 | 0.031651 | 0.031651 | 0.0 | 2.12 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.05 Other | | 0.09 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37146 ave 37146 max 37146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37146 Ave neighs/atom = 320.224 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285810 -507.91292 -507.91292 113.37159 -184.17554 -155.69706 679.98739 -507.91292 0 285900 -507.91519 -507.91519 14.521765 8.3002847 0.49733369 34.767675 -507.91519 0 286000 -507.9152 -507.9152 -0.42204366 -3.7847574 0.88780897 1.6308175 -507.9152 0 286100 -507.9152 -507.9152 1.5742403 1.1632533 2.4091482 1.1503193 -507.9152 0 286200 -507.9152 -507.9152 0.0074240857 0.0014586658 -0.017785395 0.038598987 -507.9152 0 286300 -507.9152 -507.9152 0.013381728 0.028697848 0.0089070478 0.0025402886 -507.9152 0 286400 -507.9152 -507.9152 -0.00013538649 0.00050631841 -0.00023466536 -0.00067781251 -507.9152 0 286500 -507.9152 -507.9152 8.1747916e-07 1.3830372e-06 3.8590565e-06 -2.7896563e-06 -507.9152 0 286600 -507.9152 -507.9152 -9.2859548e-09 -1.0424854e-08 -1.5206733e-08 -2.2262779e-09 -507.9152 0 286687 -507.9152 -507.9152 9.1338119e-11 -1.424038e-11 1.5693986e-09 -1.2811439e-09 -507.9152 0 Loop time of 2.05247 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.912916701 -507.915199216 -507.915199216 Force two-norm initial, final = 0.603655 3.31983e-12 Force max component initial, final = 0.536754 1.23907e-12 Final line search alpha, max atom move = 1 1.23907e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8237 | 1.8237 | 1.8237 | 0.0 | 88.85 Neigh | 0.057986 | 0.057986 | 0.057986 | 0.0 | 2.83 Comm | 0.042627 | 0.042627 | 0.042627 | 0.0 | 2.08 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.05 Other | | 0.1269 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37158 ave 37158 max 37158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37158 Ave neighs/atom = 320.328 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286687 -507.82668 -507.82668 65.38616 -343.896 -144.90165 684.95613 -507.82668 0 286700 -507.82846 -507.82846 -297.68719 -154.35174 -447.48453 -291.22531 -507.82846 0 286800 -507.82879 -507.82879 -1.1924669 -0.021803949 -7.5281097 3.972513 -507.82879 0 286900 -507.8288 -507.8288 0.17263916 0.10752173 0.10927594 0.30111983 -507.8288 0 287000 -507.8288 -507.8288 0.1828481 0.22118226 0.13611403 0.191248 -507.8288 0 287100 -507.8288 -507.8288 -0.078222955 -0.089351818 -0.070446448 -0.0748706 -507.8288 0 287200 -507.8288 -507.8288 0.0058855079 0.0069913716 0.00017424326 0.010490909 -507.8288 0 287300 -507.8288 -507.8288 -6.2624702e-06 2.8949284e-06 -2.9558579e-06 -1.8726481e-05 -507.8288 0 287400 -507.8288 -507.8288 -4.9064112e-06 -1.1978193e-05 -2.6346214e-06 -1.0641928e-07 -507.8288 0 287500 -507.8288 -507.8288 -5.3542855e-08 -7.1408442e-08 -5.0150869e-08 -3.9069254e-08 -507.8288 0 287543 -507.8288 -507.8288 5.3328944e-10 5.930273e-10 4.2828147e-10 5.7855955e-10 -507.8288 0 Loop time of 1.94514 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.826675693 -507.828797534 -507.828797534 Force two-norm initial, final = 0.646242 1.80513e-12 Force max component initial, final = 0.540782 4.80505e-13 Final line search alpha, max atom move = 1 4.80505e-13 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7495 | 1.7495 | 1.7495 | 0.0 | 89.94 Neigh | 0.033529 | 0.033529 | 0.033529 | 0.0 | 1.72 Comm | 0.039423 | 0.039423 | 0.039423 | 0.0 | 2.03 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.05 Other | | 0.1215 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37290 ave 37290 max 37290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37290 Ave neighs/atom = 321.466 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287543 -507.72704 -507.72704 43.271951 -453.76598 -125.44541 709.02724 -507.72704 0 287600 -507.72923 -507.72923 -0.89466423 -14.107502 -33.199848 44.623357 -507.72923 0 287700 -507.72929 -507.72929 3.7472823 -0.68996993 6.8086006 5.1232161 -507.72929 0 287800 -507.72929 -507.72929 -1.7841558 -3.2243943 -1.0823431 -1.0457301 -507.72929 0 287900 -507.72929 -507.72929 -0.026274922 0.027706571 -0.13561345 0.02908211 -507.72929 0 288000 -507.72929 -507.72929 0.014387655 0.017996114 0.012679645 0.012487205 -507.72929 0 288100 -507.72929 -507.72929 0.00022667049 0.00026393398 0.00017799843 0.00023807905 -507.72929 0 288200 -507.72929 -507.72929 1.1303269e-06 1.1144462e-06 1.1625027e-06 1.1140317e-06 -507.72929 0 288300 -507.72929 -507.72929 -3.8511583e-09 -3.6522514e-08 3.3667932e-08 -8.6988926e-09 -507.72929 0 288400 -507.72929 -507.72929 5.2215971e-10 -4.7249223e-09 -2.4079752e-08 3.0371153e-08 -507.72929 0 288408 -507.72929 -507.72929 -2.7666696e-09 4.1714385e-09 -3.0430612e-09 -9.4283862e-09 -507.72929 0 Loop time of 2.03783 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.727043268 -507.729290094 -507.729290094 Force two-norm initial, final = 0.701421 1.56944e-11 Force max component initial, final = 0.559873 7.44382e-12 Final line search alpha, max atom move = 1 7.44382e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8133 | 1.8133 | 1.8133 | 0.0 | 88.98 Neigh | 0.052157 | 0.052157 | 0.052157 | 0.0 | 2.56 Comm | 0.042544 | 0.042544 | 0.042544 | 0.0 | 2.09 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.05 Other | | 0.1286 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 288408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288408 -507.61994 -507.61994 75.077433 -499.81801 -97.412057 822.46236 -507.61994 0 288500 -507.62315 -507.62315 -7.2643564 1.6250313 -17.584957 -5.8331433 -507.62315 0 288600 -507.62317 -507.62317 0.55943531 3.4779375 -4.1073204 2.3076889 -507.62317 0 288700 -507.62317 -507.62317 -1.4641446 -0.25657615 -2.3553918 -1.7804658 -507.62317 0 288800 -507.62317 -507.62317 -0.047848709 -0.37426859 0.20100585 0.029716618 -507.62317 0 288900 -507.62317 -507.62317 0.024389894 -0.00039647475 0.071794596 0.0017715595 -507.62317 0 289000 -507.62317 -507.62317 -0.00031001678 -7.8401973e-05 -0.00012992387 -0.00072172449 -507.62317 0 289100 -507.62317 -507.62317 -2.3185949e-05 -2.5491075e-05 -9.3660787e-06 -3.4700693e-05 -507.62317 0 289200 -507.62317 -507.62317 1.6120477e-10 5.4171219e-08 -1.0127766e-07 4.7590054e-08 -507.62317 0 289300 -507.62317 -507.62317 3.6352984e-09 -9.4105964e-10 4.6127329e-09 7.2342218e-09 -507.62317 0 289301 -507.62317 -507.62317 -3.1106666e-09 -5.1469407e-09 -3.1045248e-09 -1.0805343e-09 -507.62317 0 Loop time of 2.09501 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.619937511 -507.62316758 -507.62316758 Force two-norm initial, final = 0.799248 5.79487e-12 Force max component initial, final = 0.649545 4.06661e-12 Final line search alpha, max atom move = 1 4.06661e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8744 | 1.8744 | 1.8744 | 0.0 | 89.47 Neigh | 0.044255 | 0.044255 | 0.044255 | 0.0 | 2.11 Comm | 0.043255 | 0.043255 | 0.043255 | 0.0 | 2.06 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.05 Other | | 0.1319 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289301 -507.51665 -507.51665 99.229787 -516.08128 -87.364763 901.1354 -507.51665 0 289400 -507.52073 -507.52073 -2.9698138 -0.98087079 -3.0229844 -4.9055861 -507.52073 0 289500 -507.52073 -507.52073 0.41045486 0.46031882 0.25318419 0.51786158 -507.52073 0 289600 -507.52073 -507.52073 -0.16591783 -0.23759393 0.028555013 -0.28871458 -507.52073 0 289700 -507.52073 -507.52073 0.013850245 0.019024098 0.019628383 0.0028982556 -507.52073 0 289800 -507.52073 -507.52073 -2.0471041e-06 -1.5079457e-06 -2.6705086e-06 -1.962858e-06 -507.52073 0 289900 -507.52073 -507.52073 3.6609919e-10 -2.6090866e-09 2.698732e-09 1.0086522e-09 -507.52073 0 289952 -507.52073 -507.52073 7.9820406e-09 4.1832475e-09 8.1933939e-09 1.156948e-08 -507.52073 0 Loop time of 1.53506 on 1 procs for 651 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.516646688 -507.520733643 -507.520733643 Force two-norm initial, final = 0.864396 1.17141e-11 Force max component initial, final = 0.711844 9.13836e-12 Final line search alpha, max atom move = 1 9.13836e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3534 | 1.3534 | 1.3534 | 0.0 | 88.17 Neigh | 0.053496 | 0.053496 | 0.053496 | 0.0 | 3.48 Comm | 0.032611 | 0.032611 | 0.032611 | 0.0 | 2.12 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.05 Other | | 0.09457 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289952 -507.42335 -507.42335 3.8124376 -598.48774 -128.8622 738.78726 -507.42335 0 290000 -507.42625 -507.42625 -28.24787 -57.95252 -8.8512204 -17.939869 -507.42625 0 290100 -507.42635 -507.42635 -5.1988678 -7.6414654 9.758267 -17.713405 -507.42635 0 290200 -507.42636 -507.42636 -2.6754025 -2.876947 -3.1579142 -1.9913463 -507.42636 0 290300 -507.42636 -507.42636 -0.56241806 0.90654186 -1.6933574 -0.90043863 -507.42636 0 290400 -507.42636 -507.42636 0.047882936 -0.60906139 0.067533405 0.68517679 -507.42636 0 290500 -507.42636 -507.42636 0.0002402072 -0.0057261655 0.0003985899 0.0060481972 -507.42636 0 290600 -507.42636 -507.42636 -5.023998e-05 -0.0036319368 0.0012372502 0.0022439666 -507.42636 0 290700 -507.42636 -507.42636 -8.2547805e-07 3.9362094e-05 1.936254e-05 -6.1201069e-05 -507.42636 0 290800 -507.42636 -507.42636 1.5069842e-08 2.4745928e-08 2.9995731e-09 1.7464025e-08 -507.42636 0 290863 -507.42636 -507.42636 -5.4859448e-09 5.9270471e-09 -9.6986972e-09 -1.2686184e-08 -507.42636 0 Loop time of 2.14358 on 1 procs for 911 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.423347847 -507.426358931 -507.426358931 Force two-norm initial, final = 0.792835 1.38306e-11 Force max component initial, final = 0.58377 1.00232e-11 Final line search alpha, max atom move = 1 1.00232e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8532 | 1.8532 | 1.8532 | 0.0 | 86.45 Neigh | 0.11261 | 0.11261 | 0.11261 | 0.0 | 5.25 Comm | 0.046969 | 0.046969 | 0.046969 | 0.0 | 2.19 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.05 Other | | 0.1296 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 135 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 : 290863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290863 -507.33911 -507.33911 -63.487494 -597.20212 -162.4854 569.22504 -507.33911 0 290900 -507.34101 -507.34101 -1.7576798 2.7949575 4.6691316 -12.737129 -507.34101 0 291000 -507.3411 -507.3411 -2.389718 -4.4781512 -3.4195852 0.72858245 -507.3411 0 291100 -507.3411 -507.3411 1.0201326 0.71796223 -2.0976732 4.4401089 -507.3411 0 291200 -507.3411 -507.3411 2.0239975 1.1610762 1.8239522 3.0869643 -507.3411 0 291300 -507.3411 -507.3411 0.01320699 0.086728218 0.0083555281 -0.055462775 -507.3411 0 291383 -507.3411 -507.3411 -0.017744831 -0.026475038 -0.019754354 -0.0070050999 -507.3411 0 Loop time of 1.19973 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.339111779 -507.341097333 -507.341097333 Force two-norm initial, final = 0.691805 3.99461e-05 Force max component initial, final = 0.471994 2.09311e-05 Final line search alpha, max atom move = 1 2.09311e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0667 | 1.0667 | 1.0667 | 0.0 | 88.91 Neigh | 0.032407 | 0.032407 | 0.032407 | 0.0 | 2.70 Comm | 0.025129 | 0.025129 | 0.025129 | 0.0 | 2.09 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.05 Other | | 0.07481 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291383 -507.26627 -507.26627 -79.075273 -506.18179 -174.47611 443.43208 -507.26627 0 291400 -507.26739 -507.26739 32.026669 91.642386 -26.847976 31.285597 -507.26739 0 291500 -507.26755 -507.26755 -2.2464911 -3.1885418 -2.2966591 -1.2542724 -507.26755 0 291600 -507.26755 -507.26755 -0.10469569 0.81884169 0.087622626 -1.2205514 -507.26755 0 291700 -507.26755 -507.26755 -0.80448911 -0.96358222 -0.9430838 -0.5068013 -507.26755 0 291800 -507.26755 -507.26755 -0.25247219 -0.19576906 -0.31539537 -0.24625213 -507.26755 0 291815 -507.26755 -507.26755 -0.002660123 0.0053182941 -0.0037423639 -0.0095562993 -507.26755 0 Loop time of 1.01682 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.266270941 -507.267546232 -507.267546232 Force two-norm initial, final = 0.57105 1.3299e-05 Force max component initial, final = 0.400115 7.55314e-06 Final line search alpha, max atom move = 1 7.55314e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88651 | 0.88651 | 0.88651 | 0.0 | 87.18 Neigh | 0.045256 | 0.045256 | 0.045256 | 0.0 | 4.45 Comm | 0.022068 | 0.022068 | 0.022068 | 0.0 | 2.17 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.05 Other | | 0.06237 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 291815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291815 -507.20806 -507.20806 -48.259031 -341.82604 -158.13878 355.18772 -507.20806 0 291900 -507.20885 -507.20885 14.119201 19.383728 5.4717228 17.502151 -507.20885 0 292000 -507.20885 -507.20885 0.029394946 -0.042135035 0.12338934 0.0069305292 -507.20885 0 292100 -507.20885 -507.20885 0.00068132904 -0.010824006 0.014278285 -0.0014102925 -507.20885 0 292156 -507.20885 -507.20885 -0.00016367962 -0.0048462527 0.0050423117 -0.0006870979 -507.20885 0 Loop time of 0.810949 on 1 procs for 341 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.208061966 -507.20885242 -507.20885242 Force two-norm initial, final = 0.426887 5.57324e-06 Force max component initial, final = 0.280792 3.98652e-06 Final line search alpha, max atom move = 1 3.98652e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70889 | 0.70889 | 0.70889 | 0.0 | 87.41 Neigh | 0.034037 | 0.034037 | 0.034037 | 0.0 | 4.20 Comm | 0.01743 | 0.01743 | 0.01743 | 0.0 | 2.15 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.05 Other | | 0.05012 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 292156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292156 -507.1671 -507.1671 2.6211177 -153.09639 -120.44894 281.40869 -507.1671 0 292200 -507.16752 -507.16752 1.6001304 1.712226 3.1132854 -0.025120321 -507.16752 0 292300 -507.16753 -507.16753 0.70802398 0.44346377 1.0724015 0.60820665 -507.16753 0 292400 -507.16753 -507.16753 0.067350175 0.081689655 0.044098326 0.076262545 -507.16753 0 292500 -507.16753 -507.16753 2.9657069e-05 5.9602114e-06 0.00026544823 -0.00018243724 -507.16753 0 292600 -507.16753 -507.16753 3.294375e-08 2.4756121e-07 -1.6382391e-07 1.5093954e-08 -507.16753 0 292650 -507.16753 -507.16753 3.0804512e-09 -2.1918685e-09 -4.6774646e-10 1.1900969e-08 -507.16753 0 Loop time of 1.14272 on 1 procs for 494 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.167095229 -507.167533052 -507.167533052 Force two-norm initial, final = 0.284445 1.71939e-11 Force max component initial, final = 0.22249 9.40916e-12 Final line search alpha, max atom move = 1 9.40916e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0222 | 1.0222 | 1.0222 | 0.0 | 89.45 Neigh | 0.024315 | 0.024315 | 0.024315 | 0.0 | 2.13 Comm | 0.023737 | 0.023737 | 0.023737 | 0.0 | 2.08 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.05 Other | | 0.07177 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 292650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292650 -507.14431 -507.14431 30.623894 -27.455124 -70.26952 189.59633 -507.14431 0 292700 -507.14446 -507.14446 7.1241836 -12.193865 12.694286 20.87213 -507.14446 0 292800 -507.14447 -507.14447 -0.45083625 -1.565752 -1.5354586 1.7487019 -507.14447 0 292900 -507.14447 -507.14447 0.62669019 0.81721886 2.3746491 -1.3117974 -507.14447 0 293000 -507.14447 -507.14447 0.24764916 0.74374546 -0.33593645 0.33513847 -507.14447 0 293100 -507.14447 -507.14447 0.0056052725 0.0088818292 -0.0023959532 0.010329942 -507.14447 0 293200 -507.14447 -507.14447 1.4954173e-06 2.1482449e-05 3.6194198e-06 -2.0615617e-05 -507.14447 0 293300 -507.14447 -507.14447 -4.6573081e-09 3.4080226e-08 -5.6028174e-08 7.9760242e-09 -507.14447 0 293400 -507.14447 -507.14447 1.0029519e-08 1.0525633e-08 3.4141116e-09 1.6148813e-08 -507.14447 0 293480 -507.14447 -507.14447 2.0168284e-10 1.271171e-09 -2.4943654e-09 1.8282429e-09 -507.14447 0 Loop time of 1.84322 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 = -507.144306977 -507.144467887 -507.144467887 Force two-norm initial, final = 0.168852 4.08624e-12 Force max component initial, final = 0.149917 1.97254e-12 Final line search alpha, max atom move = 1 1.97254e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6692 | 1.6692 | 1.6692 | 0.0 | 90.56 Neigh | 0.019358 | 0.019358 | 0.019358 | 0.0 | 1.05 Comm | 0.037128 | 0.037128 | 0.037128 | 0.0 | 2.01 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.05 Other | | 0.1164 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 293480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293480 -507.13895 -507.13895 35.576561 43.50755 -14.64962 77.871752 -507.13895 0 293500 -507.13896 -507.13896 6.2105506 3.1471471 7.8007764 7.6837282 -507.13896 0 293600 -507.13896 -507.13896 -0.85585509 -1.0842239 -0.50103056 -0.98231087 -507.13896 0 293700 -507.13896 -507.13896 -0.38296488 -0.64476316 0.070935926 -0.57506741 -507.13896 0 293800 -507.13896 -507.13896 -0.26633191 -0.20923346 -0.24671168 -0.34305058 -507.13896 0 293900 -507.13896 -507.13896 -0.0066787782 0.15463726 -0.13418863 -0.040484964 -507.13896 0 294000 -507.13896 -507.13896 -8.3181147e-05 -9.1708092e-05 -8.2952159e-05 -7.4883191e-05 -507.13896 0 294100 -507.13896 -507.13896 -1.5536277e-05 -1.7945019e-05 -1.417876e-05 -1.4485053e-05 -507.13896 0 294200 -507.13896 -507.13896 -2.251642e-09 -5.6418746e-10 -3.8995849e-09 -2.2911536e-09 -507.13896 0 294251 -507.13896 -507.13896 2.5095304e-09 2.0078015e-09 2.0464889e-09 3.4743006e-09 -507.13896 0 Loop time of 1.71421 on 1 procs for 771 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.138946752 -507.138963539 -507.138963539 Force two-norm initial, final = 0.0726807 4.25608e-12 Force max component initial, final = 0.0615803 2.74749e-12 Final line search alpha, max atom move = 1 2.74749e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5616 | 1.5616 | 1.5616 | 0.0 | 91.09 Neigh | 0.0062761 | 0.0062761 | 0.0062761 | 0.0 | 0.37 Comm | 0.034502 | 0.034502 | 0.034502 | 0.0 | 2.01 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.06 Other | | 0.1108 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 294251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294251 -507.15151 -507.15151 34.444531 110.60653 39.669398 -46.942329 -507.15151 0 294300 -507.15157 -507.15157 -4.2355934 -3.6978999 -1.5743715 -7.4345088 -507.15157 0 294400 -507.15157 -507.15157 1.5433688 0.49150892 1.3638433 2.7747543 -507.15157 0 294500 -507.15157 -507.15157 -1.0123497 -1.1812816 -0.34413088 -1.5116367 -507.15157 0 294600 -507.15157 -507.15157 1.1988182 0.63785197 1.5582849 1.4003177 -507.15157 0 294700 -507.15157 -507.15157 0.0019145414 -0.0027038073 -0.0043050089 0.01275244 -507.15157 0 294800 -507.15157 -507.15157 -6.271148e-07 3.0516461e-07 3.4920319e-06 -5.6785409e-06 -507.15157 0 294900 -507.15157 -507.15157 1.0460756e-07 9.0429259e-08 3.2155017e-07 -9.815675e-08 -507.15157 0 294929 -507.15157 -507.15157 1.5360131e-08 2.1704212e-08 1.6823597e-08 7.5525841e-09 -507.15157 0 Loop time of 1.53932 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.151509762 -507.151569685 -507.151569685 Force two-norm initial, final = 0.106596 2.92831e-11 Force max component initial, final = 0.0874705 1.71636e-11 Final line search alpha, max atom move = 1 1.71636e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.393 | 1.393 | 1.393 | 0.0 | 90.49 Neigh | 0.015506 | 0.015506 | 0.015506 | 0.0 | 1.01 Comm | 0.031146 | 0.031146 | 0.031146 | 0.0 | 2.02 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.06 Other | | 0.09869 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294929 -507.18404 -507.18404 33.72867 196.85246 85.815211 -181.48166 -507.18404 0 295000 -507.18434 -507.18434 -1.6824411 -1.4462856 0.28496507 -3.8860028 -507.18434 0 295100 -507.18434 -507.18434 -0.11874758 0.39361535 -0.72242231 -0.027435774 -507.18434 0 295200 -507.18434 -507.18434 0.014081724 -0.063446529 0.090146761 0.015544942 -507.18434 0 295300 -507.18434 -507.18434 -0.0097828956 -0.011034717 -0.0088906473 -0.009423323 -507.18434 0 295400 -507.18434 -507.18434 -1.37783e-06 2.057082e-05 6.0292264e-06 -3.0733536e-05 -507.18434 0 295500 -507.18434 -507.18434 -7.9446296e-09 -9.6706685e-09 -8.7748738e-09 -5.3883466e-09 -507.18434 0 295538 -507.18434 -507.18434 2.3683455e-09 -2.6282139e-09 1.6037081e-10 9.5728795e-09 -507.18434 0 Loop time of 1.37857 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.1840357 -507.184342296 -507.184342296 Force two-norm initial, final = 0.235012 1.23912e-11 Force max component initial, final = 0.155674 7.57049e-12 Final line search alpha, max atom move = 1 7.57049e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2332 | 1.2332 | 1.2332 | 0.0 | 89.45 Neigh | 0.028669 | 0.028669 | 0.028669 | 0.0 | 2.08 Comm | 0.028453 | 0.028453 | 0.028453 | 0.0 | 2.06 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.05 Other | | 0.08738 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 295538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295538 -507.2371 -507.2371 54.14956 346.45559 118.55933 -302.56624 -507.2371 0 295600 -507.23779 -507.23779 -6.2016069 -4.0832124 -5.1164655 -9.4051429 -507.23779 0 295700 -507.2378 -507.2378 2.5533385 2.2035116 3.368041 2.088463 -507.2378 0 295800 -507.23781 -507.23781 -1.9793247 -2.4382081 -1.9724297 -1.5273365 -507.23781 0 295900 -507.23781 -507.23781 -0.42857276 -0.35290717 -0.65165141 -0.2811597 -507.23781 0 296000 -507.23781 -507.23781 0.023624666 -0.091659423 0.059492231 0.10304119 -507.23781 0 296100 -507.23781 -507.23781 0.0016589187 0.00022189044 0.0049314239 -0.00017655832 -507.23781 0 296200 -507.23781 -507.23781 0.00058979598 0.00062956387 0.00058856526 0.0005512588 -507.23781 0 296300 -507.23781 -507.23781 -7.8042486e-06 -6.7749034e-06 -6.5768003e-06 -1.0061042e-05 -507.23781 0 296397 -507.23781 -507.23781 1.0778266e-08 1.7557687e-08 5.1541929e-09 9.6229187e-09 -507.23781 0 Loop time of 1.982 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 = -507.237103111 -507.237805711 -507.237805711 Force two-norm initial, final = 0.391818 1.92629e-11 Force max component initial, final = 0.27396 1.38811e-11 Final line search alpha, max atom move = 1 1.38811e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7514 | 1.7514 | 1.7514 | 0.0 | 88.36 Neigh | 0.061899 | 0.061899 | 0.061899 | 0.0 | 3.12 Comm | 0.042279 | 0.042279 | 0.042279 | 0.0 | 2.13 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.05 Other | | 0.1252 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 296397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296397 -507.30912 -507.30912 66.849371 489.09253 132.36039 -420.90481 -507.30912 0 296400 -507.30938 -507.30938 -182.84587 -334.39123 409.33537 -623.48174 -507.30938 0 296500 -507.31036 -507.31036 1.1101011 -3.6153721 -2.0761722 9.0218475 -507.31036 0 296600 -507.31036 -507.31036 0.35940763 -0.7608377 -0.16373588 2.0027965 -507.31036 0 296700 -507.31036 -507.31036 -0.14701551 -0.10816699 -0.17570634 -0.1571732 -507.31036 0 296800 -507.31036 -507.31036 2.6516814e-05 -0.0026333065 0.0029823246 -0.00026946765 -507.31036 0 296900 -507.31036 -507.31036 1.152646e-07 -1.6388381e-06 -1.062159e-05 1.2606222e-05 -507.31036 0 297000 -507.31036 -507.31036 9.7524095e-09 3.8370799e-10 5.1499163e-08 -2.2625642e-08 -507.31036 0 297079 -507.31036 -507.31036 -5.5634441e-09 -3.3665581e-09 -4.6853683e-09 -8.6384058e-09 -507.31036 0 Loop time of 1.56112 on 1 procs for 682 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.309121433 -507.310360416 -507.310360416 Force two-norm initial, final = 0.540812 1.16328e-11 Force max component initial, final = 0.386707 6.83056e-12 Final line search alpha, max atom move = 1 6.83056e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3755 | 1.3755 | 1.3755 | 0.0 | 88.11 Neigh | 0.053259 | 0.053259 | 0.053259 | 0.0 | 3.41 Comm | 0.033443 | 0.033443 | 0.033443 | 0.0 | 2.14 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.05 Other | | 0.09788 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297079 -507.39724 -507.39724 48.575951 576.12757 123.37532 -553.77504 -507.39724 0 297100 -507.39896 -507.39896 48.810584 147.54859 -51.85762 50.740784 -507.39896 0 297200 -507.3992 -507.3992 0.61509576 -15.966222 1.635008 16.176501 -507.3992 0 297300 -507.3992 -507.3992 0.056329321 -0.38023973 0.14164641 0.40758129 -507.3992 0 297400 -507.3992 -507.3992 -0.0042502981 -0.069406145 0.038324945 0.018330306 -507.3992 0 297500 -507.3992 -507.3992 -2.6101453e-06 -0.000110523 9.8914375e-05 3.7781873e-06 -507.3992 0 297600 -507.3992 -507.3992 -6.2773408e-09 1.3498581e-09 -9.9336963e-10 -1.9188511e-08 -507.3992 0 297700 -507.3992 -507.3992 -3.9248625e-09 -2.2413886e-08 -6.1956769e-09 1.6834975e-08 -507.3992 0 297777 -507.3992 -507.3992 -2.9482123e-10 -8.8816421e-10 1.1030375e-09 -1.0993369e-09 -507.3992 0 Loop time of 1.55173 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.397235646 -507.399201059 -507.399201059 Force two-norm initial, final = 0.6644 1.91719e-12 Force max component initial, final = 0.455458 8.71911e-13 Final line search alpha, max atom move = 1 8.71911e-13 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3602 | 1.3602 | 1.3602 | 0.0 | 87.65 Neigh | 0.0607 | 0.0607 | 0.0607 | 0.0 | 3.91 Comm | 0.033858 | 0.033858 | 0.033858 | 0.0 | 2.18 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.05 Other | | 0.09602 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 297777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297777 -507.49865 -507.49865 -7.0494424 592.08066 102.92124 -716.15023 -507.49865 0 297800 -507.50121 -507.50121 -1.1952144 -56.256955 107.95271 -55.281401 -507.50121 0 297900 -507.50162 -507.50162 13.872485 -21.239703 18.153796 44.703363 -507.50162 0 298000 -507.50162 -507.50162 0.081562649 1.0918072 -0.15092487 -0.69619433 -507.50162 0 298100 -507.50162 -507.50162 0.041692192 -0.02382414 0.37933029 -0.23042958 -507.50162 0 298200 -507.50162 -507.50162 -0.006649523 -0.02158893 0.061089869 -0.059449508 -507.50162 0 298300 -507.50162 -507.50162 -1.44709e-05 -0.0002751806 0.00013418923 9.7578672e-05 -507.50162 0 298400 -507.50162 -507.50162 8.7441287e-06 1.2734736e-05 9.7345843e-06 3.7630658e-06 -507.50162 0 298500 -507.50162 -507.50162 -6.6213164e-08 1.0788219e-07 -2.3347846e-07 -7.3043224e-08 -507.50162 0 298600 -507.50162 -507.50162 -3.0356807e-09 -2.1093837e-09 -3.7085521e-09 -3.2891063e-09 -507.50162 0 298634 -507.50162 -507.50162 5.644917e-10 -3.770424e-09 7.7469807e-09 -2.2830816e-09 -507.50162 0 Loop time of 1.92949 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 = -507.49865027 -507.501623367 -507.501623367 Force two-norm initial, final = 0.770447 7.33825e-12 Force max component initial, final = 0.566051 6.12229e-12 Final line search alpha, max atom move = 1 6.12229e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6978 | 1.6978 | 1.6978 | 0.0 | 87.99 Neigh | 0.067952 | 0.067952 | 0.067952 | 0.0 | 3.52 Comm | 0.041782 | 0.041782 | 0.041782 | 0.0 | 2.17 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.05 Other | | 0.1207 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298634 -507.61236 -507.61236 -111.97984 514.24235 73.840647 -924.02251 -507.61236 0 298700 -507.61642 -507.61642 -122.00571 -145.92794 -101.48247 -118.60672 -507.61642 0 298800 -507.61663 -507.61663 -57.245941 -76.668558 -75.117571 -19.951694 -507.61663 0 298900 -507.61667 -507.61667 -7.6167418 -10.995318 -12.270814 0.41590688 -507.61667 0 299000 -507.61667 -507.61667 1.8753925 5.0071935 5.4730345 -4.8540506 -507.61667 0 299100 -507.61667 -507.61667 0.59006276 0.92301738 0.81292152 0.034249375 -507.61667 0 299200 -507.61667 -507.61667 0.5976869 0.68586052 0.94379051 0.16340968 -507.61667 0 299300 -507.61667 -507.61667 -0.087613623 -0.035797839 -0.15350708 -0.073535952 -507.61667 0 299397 -507.61667 -507.61667 -0.18220786 -0.12148588 -0.24032824 -0.18480947 -507.61667 0 Loop time of 2.098 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.612356972 -507.616671803 -507.616671803 Force two-norm initial, final = 0.876132 0.000261513 Force max component initial, final = 0.730179 0.000189864 Final line search alpha, max atom move = 1 0.000189864 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5737 | 1.5737 | 1.5737 | 0.0 | 75.01 Neigh | 0.35166 | 0.35166 | 0.35166 | 0.0 | 16.76 Comm | 0.056417 | 0.056417 | 0.056417 | 0.0 | 2.69 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.05 Other | | 0.1151 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 410 Dangerous builds = 350 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299397 -507.73705 -507.73705 -135.16068 478.58553 75.649726 -959.71731 -507.73705 0 299400 -507.73814 -507.73814 -561.89747 -1712.9952 528.96968 -501.66688 -507.73814 0 299500 -507.74087 -507.74087 -1.9452301 -18.140553 -30.947644 43.252507 -507.74087 0 299600 -507.74097 -507.74097 3.1263833 -0.8807625 -0.35014362 10.610056 -507.74097 0 299700 -507.74097 -507.74097 0.24166274 -0.28874968 0.37724886 0.63648905 -507.74097 0 299800 -507.74097 -507.74097 -0.033912361 0.10767827 0.21141632 -0.42083168 -507.74097 0 299900 -507.74097 -507.74097 -0.019822072 -0.03280276 -0.017751239 -0.0089122188 -507.74097 0 300000 -507.74097 -507.74097 -0.00010642147 0.00026883679 -0.0013507412 0.00076263997 -507.74097 0 300100 -507.74097 -507.74097 -2.3272856e-05 -6.7637468e-07 5.6354178e-05 -0.00012549637 -507.74097 0 300200 -507.74097 -507.74097 9.0306627e-08 2.5629943e-09 -1.5391686e-07 4.2227375e-07 -507.74097 0 300300 -507.74097 -507.74097 -1.4853941e-09 -2.9676761e-09 -4.5519628e-09 3.0634565e-09 -507.74097 0 300400 -507.74097 -507.74097 -1.6583362e-08 -1.1693311e-08 -2.1824364e-08 -1.623241e-08 -507.74097 0 300450 -507.74097 -507.74097 1.2254887e-09 1.6368432e-09 9.4543365e-10 1.0941892e-09 -507.74097 0 Loop time of 2.39547 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.737054189 -507.740970973 -507.740970973 Force two-norm initial, final = 0.885813 2.21003e-12 Force max component initial, final = 0.758138 1.29245e-12 Final line search alpha, max atom move = 1 1.29245e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0846 | 2.0846 | 2.0846 | 0.0 | 87.02 Neigh | 0.1065 | 0.1065 | 0.1065 | 0.0 | 4.45 Comm | 0.053013 | 0.053013 | 0.053013 | 0.0 | 2.21 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 0.05 Other | | 0.1498 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 300450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300450 -507.86094 -507.86094 -67.453183 486.14215 115.3738 -803.8755 -507.86094 0 300500 -507.86328 -507.86328 -70.506202 -30.809242 -89.264209 -91.445156 -507.86328 0 300600 -507.86343 -507.86343 24.574908 30.838249 38.778375 4.1080999 -507.86343 0 300700 -507.86345 -507.86345 1.2208802 3.3097441 6.5113196 -6.1584232 -507.86345 0 300800 -507.86346 -507.86346 -1.0579917 -2.3148029 -3.1197327 2.2605605 -507.86346 0 300900 -507.86346 -507.86346 -0.70915265 -1.3944505 -0.48489359 -0.24811389 -507.86346 0 301000 -507.86346 -507.86346 -0.14994768 -0.24770583 -0.0035268403 -0.19861036 -507.86346 0 301100 -507.86346 -507.86346 -0.016515704 -0.033139043 -0.0010642035 -0.015343866 -507.86346 0 301200 -507.86346 -507.86346 -0.001440367 -0.0014867261 -0.0014661219 -0.001368253 -507.86346 0 301300 -507.86346 -507.86346 -7.3487374e-07 -6.914126e-07 -6.9706956e-07 -8.1613907e-07 -507.86346 0 301400 -507.86346 -507.86346 4.5259233e-09 7.9470464e-09 -5.7748496e-10 6.2082085e-09 -507.86346 0 301416 -507.86346 -507.86346 -6.9247302e-09 -7.3118833e-09 -8.0232173e-09 -5.4390899e-09 -507.86346 0 Loop time of 2.37792 on 1 procs for 966 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.86093761 -507.863456794 -507.863456794 Force two-norm initial, final = 0.775657 9.96954e-12 Force max component initial, final = 0.634861 6.33556e-12 Final line search alpha, max atom move = 1 6.33556e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.949 | 1.949 | 1.949 | 0.0 | 81.96 Neigh | 0.22775 | 0.22775 | 0.22775 | 0.0 | 9.58 Comm | 0.057666 | 0.057666 | 0.057666 | 0.0 | 2.43 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.05 Other | | 0.142 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37286 ave 37286 max 37286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37286 Ave neighs/atom = 321.431 Neighbor list builds = 269 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301416 -507.97343 -507.97343 -77.190445 387.7899 141.14746 -760.50869 -507.97343 0 301500 -507.97555 -507.97555 -22.307914 -20.20461 -17.388891 -29.33024 -507.97555 0 301600 -507.97562 -507.97562 -0.92087654 -8.255545 -1.0951123 6.5880276 -507.97562 0 301700 -507.97563 -507.97563 5.305367 7.6246721 4.6136021 3.6778267 -507.97563 0 301800 -507.97563 -507.97563 0.057257951 -0.050124735 0.22943416 -0.0075355676 -507.97563 0 301900 -507.97563 -507.97563 -0.0075400851 -0.011550083 -0.0073421337 -0.0037280391 -507.97563 0 302000 -507.97563 -507.97563 0.0065025026 -0.012210634 0.016114746 0.015603396 -507.97563 0 302100 -507.97563 -507.97563 0.00011760439 0.0005176701 0.00024193856 -0.00040679548 -507.97563 0 302200 -507.97563 -507.97563 6.7596931e-08 4.8776481e-07 -3.4789324e-07 6.2919228e-08 -507.97563 0 302300 -507.97563 -507.97563 5.5942735e-09 7.9872364e-09 2.3692255e-09 6.4263585e-09 -507.97563 0 302349 -507.97563 -507.97563 -6.4125874e-10 8.6814832e-10 -1.4533163e-09 -1.3386082e-09 -507.97563 0 Loop time of 2.21244 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.973430858 -507.975626907 -507.975626907 Force two-norm initial, final = 0.709652 3.62639e-12 Force max component initial, final = 0.60052 1.14743e-12 Final line search alpha, max atom move = 1 1.14743e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8967 | 1.8967 | 1.8967 | 0.0 | 85.73 Neigh | 0.12604 | 0.12604 | 0.12604 | 0.0 | 5.70 Comm | 0.050588 | 0.050588 | 0.050588 | 0.0 | 2.29 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.05 Other | | 0.1377 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37234 ave 37234 max 37234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37234 Ave neighs/atom = 320.983 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 : 302349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302349 -508.07189 -508.07189 -148.09819 200.49769 155.59412 -800.38638 -508.07189 0 302400 -508.07414 -508.07414 20.797172 -18.409878 52.835017 27.966376 -508.07414 0 302500 -508.07426 -508.07426 26.668862 18.442445 13.237317 48.326824 -508.07426 0 302600 -508.07428 -508.07428 -8.9675472 -8.5736122 -2.1648971 -16.164132 -508.07428 0 302700 -508.07428 -508.07428 0.23764931 0.35540346 0.29852647 0.059018001 -508.07428 0 302800 -508.07428 -508.07428 0.56703346 0.58077672 0.53590256 0.58442111 -508.07428 0 302857 -508.07428 -508.07428 -0.069109304 -0.15923509 0.012155529 -0.060248348 -508.07428 0 Loop time of 1.31716 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.071887724 -508.074283191 -508.074283191 Force two-norm initial, final = 0.691164 0.000142528 Force max component initial, final = 0.631921 0.000125683 Final line search alpha, max atom move = 1 0.000125683 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.024 | 1.024 | 1.024 | 0.0 | 77.74 Neigh | 0.18254 | 0.18254 | 0.18254 | 0.0 | 13.86 Comm | 0.034308 | 0.034308 | 0.034308 | 0.0 | 2.60 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.04 Other | | 0.0756 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 Neighbor list builds = 218 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 : 302857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302857 -508.15606 -508.15606 -242.58252 -68.444273 152.48553 -811.78883 -508.15606 0 302900 -508.15839 -508.15839 -33.618461 -4.1512702 -51.191483 -45.51263 -508.15839 0 303000 -508.15847 -508.15847 5.5852594 18.897211 1.2446771 -3.3861105 -508.15847 0 303100 -508.15847 -508.15847 -0.015580115 0.16072047 -1.7842414 1.5767805 -508.15847 0 303200 -508.15847 -508.15847 -2.024704 -1.4104848 -1.6734093 -2.990218 -508.15847 0 303300 -508.15847 -508.15847 0.00029047446 0.0016207531 -0.0022183127 0.001468983 -508.15847 0 303400 -508.15847 -508.15847 3.3893458e-06 1.6336898e-06 2.0925358e-05 -1.2391011e-05 -508.15847 0 303500 -508.15847 -508.15847 1.4385249e-08 -1.0838018e-08 5.2476917e-08 1.5168474e-09 -508.15847 0 Loop time of 1.47631 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.156059091 -508.158473182 -508.158473182 Force two-norm initial, final = 0.682063 4.49906e-11 Force max component initial, final = 0.640808 4.14121e-11 Final line search alpha, max atom move = 1 4.14121e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2601 | 1.2601 | 1.2601 | 0.0 | 85.36 Neigh | 0.090656 | 0.090656 | 0.090656 | 0.0 | 6.14 Comm | 0.033712 | 0.033712 | 0.033712 | 0.0 | 2.28 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.05 Other | | 0.09091 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 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 : 303500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303500 -508.22456 -508.22456 -289.7377 -332.27953 156.53346 -693.46702 -508.22456 0 303600 -508.22625 -508.22625 -1.6864609 25.554982 -25.728288 -4.8860771 -508.22625 0 303700 -508.22626 -508.22626 -2.0923704 -2.8837611 -1.1760243 -2.2173258 -508.22626 0 303800 -508.22626 -508.22626 -0.8304584 -0.66886399 -0.9175149 -0.9049963 -508.22626 0 303900 -508.22626 -508.22626 0.014708266 0.028434796 -0.024326537 0.040016541 -508.22626 0 304000 -508.22626 -508.22626 -0.096817078 -0.085533115 -0.071053673 -0.13386444 -508.22626 0 304100 -508.22626 -508.22626 -0.0032899888 -0.0059039555 -0.0042076749 0.00024166386 -508.22626 0 304200 -508.22626 -508.22626 -0.0021752385 -0.0054661734 -0.003549045 0.0024895028 -508.22626 0 304300 -508.22626 -508.22626 2.5084982e-06 1.160451e-05 -1.1622246e-05 7.5432305e-06 -508.22626 0 304400 -508.22626 -508.22626 1.1865881e-08 -6.9095974e-09 2.710944e-08 1.5397801e-08 -508.22626 0 304479 -508.22626 -508.22626 -2.6955649e-08 2.8279514e-08 -4.9545698e-08 -5.9600762e-08 -508.22626 0 Loop time of 2.17036 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.224564231 -508.226262512 -508.226262512 Force two-norm initial, final = 0.639897 6.58044e-11 Force max component initial, final = 0.547282 4.70371e-11 Final line search alpha, max atom move = 1 4.70371e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9391 | 1.9391 | 1.9391 | 0.0 | 89.35 Neigh | 0.044358 | 0.044358 | 0.044358 | 0.0 | 2.04 Comm | 0.045811 | 0.045811 | 0.045811 | 0.0 | 2.11 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.05 Other | | 0.1397 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 304479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304479 -508.27267 -508.27267 -226.9647 -506.55314 213.95889 -388.29985 -508.27267 0 304500 -508.27317 -508.27317 -120.63391 -172.02057 -109.65297 -80.228208 -508.27317 0 304600 -508.27322 -508.27322 -2.3529338 -2.8178901 -2.3013621 -1.9395493 -508.27322 0 304700 -508.27322 -508.27322 -1.1842093 0.042374348 -0.7966693 -2.7983331 -508.27322 0 304800 -508.27322 -508.27322 -0.035505814 0.14780028 -0.093128027 -0.16118969 -508.27322 0 304900 -508.27322 -508.27322 -7.2461541e-05 -0.00098671488 0.00055144276 0.0002178875 -508.27322 0 305000 -508.27322 -508.27322 -3.6732051e-06 -4.0063803e-05 4.5658142e-05 -1.6613954e-05 -508.27322 0 305100 -508.27322 -508.27322 -5.6787459e-08 4.1846666e-07 2.4130241e-07 -8.3013145e-07 -508.27322 0 305200 -508.27322 -508.27322 -1.8900055e-08 -1.9708928e-08 -7.9760474e-09 -2.9015189e-08 -508.27322 0 305300 -508.27322 -508.27322 -2.3184023e-09 -4.2751005e-10 -6.4408239e-09 -8.6872987e-11 -508.27322 0 305310 -508.27322 -508.27322 1.0800719e-08 1.2963558e-08 9.2539522e-09 1.0184647e-08 -508.27322 0 Loop time of 1.92122 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.272673766 -508.273221091 -508.273221091 Force two-norm initial, final = 0.538483 1.50885e-11 Force max component initial, final = 0.399679 1.02289e-11 Final line search alpha, max atom move = 1 1.02289e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7157 | 1.7157 | 1.7157 | 0.0 | 89.30 Neigh | 0.038453 | 0.038453 | 0.038453 | 0.0 | 2.00 Comm | 0.040788 | 0.040788 | 0.040788 | 0.0 | 2.12 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.05 Other | | 0.125 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 Neighbor list builds = 45 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 : 305310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305310 -508.29488 -508.29488 -89.986577 -564.60405 297.13774 -2.4934213 -508.29488 0 305400 -508.295 -508.295 -0.70828663 -1.8203274 -1.2540393 0.94950674 -508.295 0 305500 -508.295 -508.295 -0.21884245 -0.17102165 -1.2419966 0.75649086 -508.295 0 305600 -508.295 -508.295 -0.70228954 -0.32730705 -0.73553359 -1.044028 -508.295 0 305700 -508.295 -508.295 -0.070108467 -0.58149524 0.095289007 0.27588083 -508.295 0 305800 -508.295 -508.295 -0.010611826 -0.13199807 -0.0900078 0.19017039 -508.295 0 305900 -508.295 -508.295 0.00059767938 0.028540419 -0.075715073 0.048967692 -508.295 0 306000 -508.295 -508.295 0.0002684266 0.006629247 -0.0079339399 0.0021099727 -508.295 0 306100 -508.295 -508.295 8.6676476e-06 3.3013654e-06 1.6036728e-05 6.6648494e-06 -508.295 0 306200 -508.295 -508.295 -7.1452832e-10 -4.859011e-09 5.897299e-10 2.1256962e-09 -508.295 0 306263 -508.295 -508.295 2.3064796e-09 9.0145254e-09 5.5279733e-09 -7.62306e-09 -508.295 0 Loop time of 2.10574 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.294883771 -508.295002609 -508.295002609 Force two-norm initial, final = 0.504051 1.03712e-11 Force max component initial, final = 0.445415 7.11302e-12 Final line search alpha, max atom move = 1 7.11302e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9189 | 1.9189 | 1.9189 | 0.0 | 91.12 Neigh | 0.0047512 | 0.0047512 | 0.0047512 | 0.0 | 0.23 Comm | 0.04278 | 0.04278 | 0.04278 | 0.0 | 2.03 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.06 Other | | 0.138 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306263 -508.29001 -508.29001 28.784206 -549.03814 350.77323 284.61753 -508.29001 0 306300 -508.29037 -508.29037 -18.875906 4.8003698 -4.1462606 -57.281826 -508.29037 0 306400 -508.29038 -508.29038 1.8927542 3.0674097 2.2035683 0.40728458 -508.29038 0 306500 -508.29038 -508.29038 0.052286098 0.050423758 -0.25462955 0.36106409 -508.29038 0 306600 -508.29038 -508.29038 -0.11937875 -0.12992409 -0.076123556 -0.15208862 -508.29038 0 306700 -508.29038 -508.29038 -2.8863477e-05 2.7705738e-05 -9.9408502e-05 -1.4887668e-05 -508.29038 0 306800 -508.29038 -508.29038 2.9503831e-06 3.4111494e-06 2.8667093e-06 2.5732905e-06 -508.29038 0 306900 -508.29038 -508.29038 1.5820121e-08 1.3244013e-08 1.3727826e-08 2.0488524e-08 -508.29038 0 307000 -508.29038 -508.29038 -1.1883352e-08 -1.1836986e-08 -1.330681e-08 -1.0506259e-08 -508.29038 0 307025 -508.29038 -508.29038 3.7793886e-09 8.8734757e-09 3.4312655e-09 -9.6657549e-10 -508.29038 0 Loop time of 1.68626 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.290011503 -508.290378746 -508.290378746 Force two-norm initial, final = 0.565981 7.70478e-12 Force max component initial, final = 0.433114 7.002e-12 Final line search alpha, max atom move = 1 7.002e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5255 | 1.5255 | 1.5255 | 0.0 | 90.47 Neigh | 0.01489 | 0.01489 | 0.01489 | 0.0 | 0.88 Comm | 0.035478 | 0.035478 | 0.035478 | 0.0 | 2.10 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.05 Other | | 0.1093 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307025 -508.2217 -508.2217 190.89831 92.492052 -18.589788 498.79267 -508.2217 0 307100 -508.22236 -508.22236 -1.1089058 -0.48249969 -3.3773994 0.53318176 -508.22236 0 307200 -508.22237 -508.22237 -0.28902537 -1.6243975 0.74414602 0.013175405 -508.22237 0 307300 -508.22237 -508.22237 0.14380714 0.12609641 0.18717185 0.11815316 -508.22237 0 307400 -508.22237 -508.22237 0.00028572262 -0.0074783154 0.012486904 -0.0041514206 -508.22237 0 307500 -508.22237 -508.22237 3.0511937e-06 1.7281076e-06 1.7288358e-06 5.6966377e-06 -508.22237 0 307600 -508.22237 -508.22237 6.2754156e-09 1.093856e-08 2.9613616e-09 4.9263247e-09 -508.22237 0 307671 -508.22237 -508.22237 -6.8265962e-09 -1.7440822e-09 -1.6821029e-08 -1.9146769e-09 -508.22237 0 Loop time of 1.45957 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.221698282 -508.222365342 -508.222365342 Force two-norm initial, final = 0.414906 1.41438e-11 Force max component initial, final = 0.393486 1.32718e-11 Final line search alpha, max atom move = 1 1.32718e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2976 | 1.2976 | 1.2976 | 0.0 | 88.90 Neigh | 0.036597 | 0.036597 | 0.036597 | 0.0 | 2.51 Comm | 0.031192 | 0.031192 | 0.031192 | 0.0 | 2.14 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.05 Other | | 0.09329 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 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 : 307671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307671 -508.18643 -508.18643 14.014486 -578.05762 261.88074 358.22034 -508.18643 0 307700 -508.18686 -508.18686 -7.0759474 23.648214 -6.0856341 -38.790422 -508.18686 0 307800 -508.18689 -508.18689 2.4432751 1.1553712 2.5499893 3.6244649 -508.18689 0 307900 -508.18689 -508.18689 -0.10137664 -0.10755922 -0.10412276 -0.092447948 -508.18689 0 308000 -508.18689 -508.18689 0.00052278089 0.00094443799 -0.0002207756 0.00084468029 -508.18689 0 308100 -508.18689 -508.18689 -1.0761661e-05 -4.5899237e-06 -1.7491871e-05 -1.0203189e-05 -508.18689 0 308200 -508.18689 -508.18689 -2.305726e-09 -3.7889018e-09 -3.6058403e-09 4.7756417e-10 -508.18689 0 308224 -508.18689 -508.18689 -1.2952227e-09 -5.0930822e-10 -2.1146751e-09 -1.2616848e-09 -508.18689 0 Loop time of 1.25174 on 1 procs for 553 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.186434837 -508.186889403 -508.186889403 Force two-norm initial, final = 0.581452 2.8208e-12 Force max component initial, final = 0.456072 1.66818e-12 Final line search alpha, max atom move = 1 1.66818e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1254 | 1.1254 | 1.1254 | 0.0 | 89.90 Neigh | 0.01918 | 0.01918 | 0.01918 | 0.0 | 1.53 Comm | 0.026124 | 0.026124 | 0.026124 | 0.0 | 2.09 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.05 Other | | 0.08031 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308224 -508.12743 -508.12743 26.069281 -573.96265 264.73771 387.43278 -508.12743 0 308300 -508.12791 -508.12791 -7.8427117 2.2540902 -33.042763 7.260538 -508.12791 0 308400 -508.12792 -508.12792 1.1068335 2.366386 1.321629 -0.36751437 -508.12792 0 308500 -508.12792 -508.12792 0.162476 -0.23497575 -0.20794913 0.93035289 -508.12792 0 308600 -508.12792 -508.12792 -0.049065766 -0.14922928 0.022191251 -0.020159272 -508.12792 0 308700 -508.12792 -508.12792 -0.0032597997 -0.00013934991 -0.003014907 -0.0066251423 -508.12792 0 308800 -508.12792 -508.12792 -7.8144483e-06 2.5322547e-06 -7.7663704e-06 -1.8209229e-05 -508.12792 0 308900 -508.12792 -508.12792 -7.3723416e-08 -7.7005955e-08 -4.1952808e-08 -1.0221149e-07 -508.12792 0 309000 -508.12792 -508.12792 -4.666996e-09 4.4419673e-09 -1.6848191e-08 -1.5947639e-09 -508.12792 0 309076 -508.12792 -508.12792 6.5796823e-09 5.4652447e-09 5.631009e-09 8.6427932e-09 -508.12792 0 Loop time of 1.92287 on 1 procs for 852 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.12742898 -508.127915298 -508.127915298 Force two-norm initial, final = 0.591964 9.93447e-12 Force max component initial, final = 0.452849 6.81826e-12 Final line search alpha, max atom move = 1 6.81826e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7237 | 1.7237 | 1.7237 | 0.0 | 89.64 Neigh | 0.034649 | 0.034649 | 0.034649 | 0.0 | 1.80 Comm | 0.040149 | 0.040149 | 0.040149 | 0.0 | 2.09 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.05 Other | | 0.1232 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37466 ave 37466 max 37466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37466 Ave neighs/atom = 322.983 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309076 -508.04919 -508.04919 89.557746 -481.87376 262.97216 487.57484 -508.04919 0 309100 -508.04989 -508.04989 76.931108 83.685144 34.0572 113.05098 -508.04989 0 309200 -508.04994 -508.04994 9.2261794 12.241239 8.2715328 7.1657662 -508.04994 0 309300 -508.04994 -508.04994 -0.79812217 -1.3463065 -1.8491331 0.80107314 -508.04994 0 309400 -508.04994 -508.04994 -0.37206658 -1.01868 0.087305517 -0.18482525 -508.04994 0 309500 -508.04994 -508.04994 0.0096724289 -0.013249028 -0.13072277 0.17298909 -508.04994 0 309600 -508.04994 -508.04994 7.7137251e-05 0.00016611541 0.00028328191 -0.00021798557 -508.04994 0 309700 -508.04994 -508.04994 0.00039419498 0.00031339303 0.00044180662 0.00042738528 -508.04994 0 309800 -508.04994 -508.04994 -1.7627707e-07 -4.7952357e-08 -1.855084e-07 -2.9537045e-07 -508.04994 0 309900 -508.04994 -508.04994 -3.1351677e-08 -2.1238204e-07 8.6714068e-08 3.1612939e-08 -508.04994 0 310000 -508.04994 -508.04994 -2.3981906e-08 -7.0386235e-08 9.1439147e-08 -9.299863e-08 -508.04994 0 310100 -508.04994 -508.04994 -5.4150494e-09 -6.1875418e-09 -9.3657136e-09 -6.9189295e-10 -508.04994 0 310113 -508.04994 -508.04994 8.977468e-09 5.105075e-09 6.7636183e-09 1.5063711e-08 -508.04994 0 Loop time of 2.32257 on 1 procs for 1037 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.04919067 -508.04994442 -508.04994442 Force two-norm initial, final = 0.591314 1.45284e-11 Force max component initial, final = 0.384698 1.18842e-11 Final line search alpha, max atom move = 1 1.18842e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0993 | 2.0993 | 2.0993 | 0.0 | 90.39 Neigh | 0.024379 | 0.024379 | 0.024379 | 0.0 | 1.05 Comm | 0.04757 | 0.04757 | 0.04757 | 0.0 | 2.05 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.05 Other | | 0.1498 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310113 -507.96345 -507.96345 235.14104 -250.43596 255.25923 700.59986 -507.96345 0 310200 -507.96508 -507.96508 -5.6319582 -34.9536 3.9848063 14.072919 -507.96508 0 310300 -507.96509 -507.96509 -2.0179836 -2.7890082 -4.9526985 1.6877558 -507.96509 0 310400 -507.96509 -507.96509 -0.49209562 -3.8111525 1.8426342 0.4922315 -507.96509 0 310500 -507.96509 -507.96509 0.092087986 0.08745622 0.10617935 0.082628388 -507.96509 0 310600 -507.96509 -507.96509 -0.001914179 -0.0019989005 -0.0013253624 -0.0024182742 -507.96509 0 310700 -507.96509 -507.96509 -2.1032036e-07 -0.00010393505 3.2410672e-05 7.0893422e-05 -507.96509 0 310800 -507.96509 -507.96509 2.8642027e-06 2.6741661e-06 4.9504902e-06 9.6795182e-07 -507.96509 0 310900 -507.96509 -507.96509 -6.613261e-08 -3.8761554e-08 -1.3119835e-07 -2.8437931e-08 -507.96509 0 310911 -507.96509 -507.96509 9.1357509e-11 -3.1817786e-09 4.8870079e-09 -1.4311568e-09 -507.96509 0 Loop time of 1.80597 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.963448998 -507.965087507 -507.965087507 Force two-norm initial, final = 0.64552 7.03161e-12 Force max component initial, final = 0.552812 3.85649e-12 Final line search alpha, max atom move = 1 3.85649e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6231 | 1.6231 | 1.6231 | 0.0 | 89.87 Neigh | 0.02855 | 0.02855 | 0.02855 | 0.0 | 1.58 Comm | 0.037348 | 0.037348 | 0.037348 | 0.0 | 2.07 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.05 Other | | 0.1158 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310911 -507.88579 -507.88579 297.40385 -85.311046 221.27015 756.25244 -507.88579 0 311000 -507.88771 -507.88771 -13.948511 19.650503 -24.223628 -37.272409 -507.88771 0 311100 -507.88774 -507.88774 0.8316264 2.0387401 -3.0024328 3.4585719 -507.88774 0 311200 -507.88774 -507.88774 -1.9840614 -2.4858678 -0.47760912 -2.9887072 -507.88774 0 311300 -507.88774 -507.88774 -0.012670226 0.012099874 0.052028258 -0.10213881 -507.88774 0 311400 -507.88774 -507.88774 -0.014995055 -0.011406862 -0.026370683 -0.0072076191 -507.88774 0 311500 -507.88774 -507.88774 0.00032198169 -0.00074024644 0.00056517699 0.0011410145 -507.88774 0 311600 -507.88774 -507.88774 5.1299986e-06 1.2798673e-05 2.8568671e-06 -2.655444e-07 -507.88774 0 311700 -507.88774 -507.88774 -4.0618782e-09 2.5096713e-08 -1.1958188e-08 -2.5324159e-08 -507.88774 0 311746 -507.88774 -507.88774 4.647154e-09 6.2969929e-09 5.977224e-09 1.6672452e-09 -507.88774 0 Loop time of 1.96487 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.885794594 -507.887738798 -507.887738798 Force two-norm initial, final = 0.654133 8.71461e-12 Force max component initial, final = 0.596831 4.97092e-12 Final line search alpha, max atom move = 1 4.97092e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6888 | 1.6888 | 1.6888 | 0.0 | 85.95 Neigh | 0.1106 | 0.1106 | 0.1106 | 0.0 | 5.63 Comm | 0.044059 | 0.044059 | 0.044059 | 0.0 | 2.24 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.05 Other | | 0.1202 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 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 : 311746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311746 -507.82315 -507.82315 258.16942 -17.676146 174.1589 618.02551 -507.82315 0 311800 -507.82442 -507.82442 -10.480331 -12.19757 -5.7353161 -13.508108 -507.82442 0 311900 -507.82444 -507.82444 0.86779707 -0.2938995 3.1532867 -0.25599597 -507.82444 0 312000 -507.82444 -507.82444 1.4545713 0.6951825 3.0384248 0.63010669 -507.82444 0 312100 -507.82444 -507.82444 -0.014224441 -0.034536239 -0.0068873533 -0.0012497303 -507.82444 0 312171 -507.82444 -507.82444 0.016939939 -0.074330038 0.068260266 0.05688959 -507.82444 0 Loop time of 1.01068 on 1 procs for 425 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.823147626 -507.824444099 -507.824444099 Force two-norm initial, final = 0.52945 9.61356e-05 Force max component initial, final = 0.487857 5.86874e-05 Final line search alpha, max atom move = 1 5.86874e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88447 | 0.88447 | 0.88447 | 0.0 | 87.51 Neigh | 0.040103 | 0.040103 | 0.040103 | 0.0 | 3.97 Comm | 0.021861 | 0.021861 | 0.021861 | 0.0 | 2.16 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.05 Other | | 0.0636 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312171 -507.77777 -507.77777 197.33584 34.024957 120.32083 437.66174 -507.77777 0 312200 -507.77835 -507.77835 -27.703129 34.957176 -93.573112 -24.493453 -507.77835 0 312300 -507.7784 -507.7784 1.4503885 1.5255936 1.6810912 1.1444807 -507.7784 0 312400 -507.7784 -507.7784 -0.83527288 -0.56906384 -2.2094681 0.27271334 -507.7784 0 312500 -507.7784 -507.7784 0.029009611 0.028961557 0.031565645 0.02650163 -507.7784 0 312600 -507.7784 -507.7784 4.0814029e-07 3.920549e-06 8.6346284e-08 -2.7824744e-06 -507.7784 0 312700 -507.7784 -507.7784 -6.0716888e-09 1.572532e-08 -2.5885292e-08 -8.0550951e-09 -507.7784 0 312773 -507.7784 -507.7784 2.0707475e-09 6.6507441e-10 1.0548754e-08 -5.0015863e-09 -507.7784 0 Loop time of 1.42847 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.777765773 -507.778399815 -507.778399815 Force two-norm initial, final = 0.37371 1.02242e-11 Force max component initial, final = 0.345556 8.33012e-12 Final line search alpha, max atom move = 1 8.33012e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2691 | 1.2691 | 1.2691 | 0.0 | 88.84 Neigh | 0.037075 | 0.037075 | 0.037075 | 0.0 | 2.60 Comm | 0.029907 | 0.029907 | 0.029907 | 0.0 | 2.09 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.05 Other | | 0.09158 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 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 : 312773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312773 -507.75049 -507.75049 86.124929 -6.02721 49.130452 215.27154 -507.75049 0 312800 -507.75062 -507.75062 2.9812571 -25.489722 5.1877106 29.245783 -507.75062 0 312900 -507.75063 -507.75063 -2.2023972 -0.9951628 -4.6035191 -1.0085098 -507.75063 0 313000 -507.75063 -507.75063 1.9089451 2.0296116 3.1418145 0.5554093 -507.75063 0 313100 -507.75063 -507.75063 0.33819637 -0.58518265 0.1392177 1.4605541 -507.75063 0 313200 -507.75063 -507.75063 -0.13725815 -0.19096955 -0.12041632 -0.1003886 -507.75063 0 313300 -507.75063 -507.75063 -6.46592e-06 -1.8781999e-05 -2.2035248e-05 2.1419487e-05 -507.75063 0 313400 -507.75063 -507.75063 -3.5639838e-07 6.80095e-08 -2.6871984e-06 1.5499937e-06 -507.75063 0 313500 -507.75063 -507.75063 -6.3700299e-10 -1.7123498e-08 4.8978568e-09 1.0314632e-08 -507.75063 0 313503 -507.75063 -507.75063 -3.6295049e-10 -2.3783317e-10 -1.452294e-09 6.0127569e-10 -507.75063 0 Loop time of 1.67697 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 = -507.750493336 -507.750632591 -507.750632591 Force two-norm initial, final = 0.179912 2.48436e-12 Force max component initial, final = 0.169997 1.14694e-12 Final line search alpha, max atom move = 1 1.14694e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.512 | 1.512 | 1.512 | 0.0 | 90.16 Neigh | 0.02205 | 0.02205 | 0.02205 | 0.0 | 1.31 Comm | 0.034435 | 0.034435 | 0.034435 | 0.0 | 2.05 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.05 Other | | 0.1074 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313503 -507.74116 -507.74116 -27.210399 -40.612636 -29.211982 -11.806578 -507.74116 0 313600 -507.74119 -507.74119 2.1142475 -2.2720021 1.4609488 7.1537958 -507.74119 0 313700 -507.74119 -507.74119 0.00095769803 -0.1403494 -0.5767391 0.7199616 -507.74119 0 313800 -507.74119 -507.74119 -0.11466791 -0.54325008 -0.088792673 0.28803902 -507.74119 0 313900 -507.74119 -507.74119 0.10898975 0.13838185 0.10722212 0.081365291 -507.74119 0 314000 -507.74119 -507.74119 -0.0001368064 9.7755765e-05 -0.0010066827 0.00049850771 -507.74119 0 314089 -507.74119 -507.74119 1.7903073e-05 -9.983631e-05 -5.2210241e-06 0.00015876655 -507.74119 0 Loop time of 1.31642 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.74115903 -507.741192358 -507.741192358 Force two-norm initial, final = 0.0489316 1.61989e-07 Force max component initial, final = 0.0320737 1.25383e-07 Final line search alpha, max atom move = 1 1.25383e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2001 | 1.2001 | 1.2001 | 0.0 | 91.16 Neigh | 0.005059 | 0.005059 | 0.005059 | 0.0 | 0.38 Comm | 0.026176 | 0.026176 | 0.026176 | 0.0 | 1.99 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.05 Other | | 0.08429 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314089 -507.7509 -507.7509 -137.55277 -73.360188 -105.8531 -233.44503 -507.7509 0 314100 -507.7512 -507.7512 18.180377 -6.178368 32.896764 27.822734 -507.7512 0 314200 -507.75125 -507.75125 0.16014058 6.9434108 -8.1547137 1.6917247 -507.75125 0 314300 -507.75125 -507.75125 -0.15515187 -0.28936747 -0.28726343 0.11117529 -507.75125 0 314377 -507.75125 -507.75125 0.064567228 -0.043554803 0.22208597 0.015170521 -507.75125 0 Loop time of 0.675014 on 1 procs for 288 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.75090033 -507.751254232 -507.751254232 Force two-norm initial, final = 0.226122 0.000249424 Force max component initial, final = 0.184358 0.000175366 Final line search alpha, max atom move = 1 0.000175366 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59262 | 0.59262 | 0.59262 | 0.0 | 87.79 Neigh | 0.025523 | 0.025523 | 0.025523 | 0.0 | 3.78 Comm | 0.014462 | 0.014462 | 0.014462 | 0.0 | 2.14 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.05 Other | | 0.042 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314377 -507.78059 -507.78059 -198.95952 -11.900811 -169.76678 -415.21096 -507.78059 0 314400 -507.78147 -507.78147 1.2805523 -13.59592 50.763106 -33.325529 -507.78147 0 314500 -507.78153 -507.78153 0.83546692 0.53198802 0.012149803 1.9622629 -507.78153 0 314600 -507.78153 -507.78153 0.0022216082 0.36098831 -0.4554472 0.10112372 -507.78153 0 314700 -507.78153 -507.78153 0.0020333476 0.037349207 -0.030563383 -0.00068578138 -507.78153 0 314800 -507.78153 -507.78153 -0.00051015392 -0.0045439433 -0.0057905904 0.0088040719 -507.78153 0 314900 -507.78153 -507.78153 -8.3332809e-08 -4.6387081e-06 -1.2956665e-06 5.6843762e-06 -507.78153 0 315000 -507.78153 -507.78153 3.2922468e-09 1.0853167e-08 -7.9355262e-09 6.9590999e-09 -507.78153 0 315061 -507.78153 -507.78153 8.5527381e-09 3.378049e-09 1.0494738e-08 1.1785427e-08 -507.78153 0 Loop time of 1.613 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 = -507.780585597 -507.781534728 -507.781534728 Force two-norm initial, final = 0.377982 1.3507e-11 Force max component initial, final = 0.32786 9.30563e-12 Final line search alpha, max atom move = 1 9.30563e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4279 | 1.4279 | 1.4279 | 0.0 | 88.53 Neigh | 0.048457 | 0.048457 | 0.048457 | 0.0 | 3.00 Comm | 0.033951 | 0.033951 | 0.033951 | 0.0 | 2.10 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.05 Other | | 0.1017 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 315061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315061 -507.82899 -507.82899 -231.43141 91.557248 -227.75892 -558.09256 -507.82899 0 315100 -507.83051 -507.83051 27.714219 40.97106 33.48923 8.6823676 -507.83051 0 315200 -507.83063 -507.83063 -3.5663382 -2.8941233 -1.6916535 -6.1132378 -507.83063 0 315300 -507.83063 -507.83063 1.3112066 1.5550525 -0.84692603 3.2254931 -507.83063 0 315400 -507.83063 -507.83063 -0.94263217 -0.092805981 0.78600661 -3.5210971 -507.83063 0 315500 -507.83063 -507.83063 0.0036224185 0.0045755575 0.0032720104 0.0030196875 -507.83063 0 315600 -507.83063 -507.83063 3.7140313e-07 -2.9142209e-06 -3.8494274e-07 4.4133731e-06 -507.83063 0 315700 -507.83063 -507.83063 1.8330449e-08 -7.4374552e-08 -1.262401e-08 1.4198991e-07 -507.83063 0 315800 -507.83063 -507.83063 -8.4441734e-09 -1.0030312e-08 -1.6785093e-08 1.4828855e-09 -507.83063 0 315815 -507.83063 -507.83063 4.8888971e-09 -1.8818364e-09 -2.9560238e-10 1.684413e-08 -507.83063 0 Loop time of 1.82638 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.828991859 -507.830630237 -507.830630237 Force two-norm initial, final = 0.510843 1.39031e-11 Force max component initial, final = 0.440593 1.32975e-11 Final line search alpha, max atom move = 1 1.32975e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5534 | 1.5534 | 1.5534 | 0.0 | 85.05 Neigh | 0.12157 | 0.12157 | 0.12157 | 0.0 | 6.66 Comm | 0.040921 | 0.040921 | 0.040921 | 0.0 | 2.24 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.05 Other | | 0.1094 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 315815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315815 -507.89261 -507.89261 -203.20114 244.88744 -276.95454 -577.53631 -507.89261 0 315900 -507.89424 -507.89424 7.1973751 -25.813377 19.273961 28.131542 -507.89424 0 316000 -507.89427 -507.89427 -3.1829031 0.11033926 -0.76496757 -8.8940811 -507.89427 0 316100 -507.89427 -507.89427 -1.3393574 -1.4271746 -1.4490522 -1.1418453 -507.89427 0 316200 -507.89427 -507.89427 0.0045323439 -0.0018968618 0.0098138388 0.0056800547 -507.89427 0 316300 -507.89427 -507.89427 0.00043450451 0.00018991555 0.00026831515 0.00084528283 -507.89427 0 316400 -507.89427 -507.89427 3.4764791e-05 5.4487533e-05 5.9323862e-05 -9.5170238e-06 -507.89427 0 316500 -507.89427 -507.89427 -1.2625354e-08 -5.1104957e-07 6.6668714e-07 -1.9351364e-07 -507.89427 0 316600 -507.89427 -507.89427 1.7221797e-09 1.0070179e-08 6.839236e-09 -1.1742876e-08 -507.89427 0 316680 -507.89427 -507.89427 4.9869226e-09 2.8213116e-09 -5.9924779e-10 1.2738704e-08 -507.89427 0 Loop time of 2.03926 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 = -507.892605138 -507.894271754 -507.894271754 Force two-norm initial, final = 0.569487 1.20797e-11 Force max component initial, final = 0.45583 1.00544e-11 Final line search alpha, max atom move = 1 1.00544e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8113 | 1.8113 | 1.8113 | 0.0 | 88.82 Neigh | 0.056931 | 0.056931 | 0.056931 | 0.0 | 2.79 Comm | 0.042629 | 0.042629 | 0.042629 | 0.0 | 2.09 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.05 Other | | 0.1271 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316680 -507.9591 -507.9591 -38.603062 536.67885 -290.69496 -361.79307 -507.9591 0 316700 -507.95976 -507.95976 1.7517274 16.344225 -12.733904 1.6448613 -507.95976 0 316800 -507.95983 -507.95983 -7.741716 -7.9949888 -3.7805469 -11.449612 -507.95983 0 316900 -507.95983 -507.95983 0.056224682 0.44789495 0.11573975 -0.39496066 -507.95983 0 317000 -507.95983 -507.95983 -0.29902104 -0.32621866 -0.060972647 -0.50987181 -507.95983 0 317100 -507.95983 -507.95983 0.32782776 0.78754769 0.24961232 -0.053676719 -507.95983 0 317200 -507.95983 -507.95983 8.0398082e-05 0.0025589135 0.0077170885 -0.010034808 -507.95983 0 317300 -507.95983 -507.95983 -1.6475101e-06 1.2383181e-05 2.5114185e-07 -1.7576853e-05 -507.95983 0 317400 -507.95983 -507.95983 7.3583496e-08 -4.2890296e-06 4.5227874e-06 -1.3007362e-08 -507.95983 0 317500 -507.95983 -507.95983 -1.8733162e-08 -5.8396895e-08 -5.4848157e-09 7.6822243e-09 -507.95983 0 317578 -507.95983 -507.95983 8.7890145e-10 -2.4072061e-09 7.9674226e-10 4.2471682e-09 -507.95983 0 Loop time of 2.08481 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.959103426 -507.959832435 -507.959832435 Force two-norm initial, final = 0.571934 4.89868e-12 Force max component initial, final = 0.423494 3.35174e-12 Final line search alpha, max atom move = 1 3.35174e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8528 | 1.8528 | 1.8528 | 0.0 | 88.87 Neigh | 0.058346 | 0.058346 | 0.058346 | 0.0 | 2.80 Comm | 0.04342 | 0.04342 | 0.04342 | 0.0 | 2.08 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.05 Other | | 0.129 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 317578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317578 -508.01427 -508.01427 44.364841 672.46198 -283.05669 -256.31077 -508.01427 0 317600 -508.01466 -508.01466 -19.155601 -20.210222 -31.248944 -6.0076379 -508.01466 0 317700 -508.01469 -508.01469 5.8410494 9.5467579 8.5299466 -0.5535563 -508.01469 0 317800 -508.01469 -508.01469 -3.0579789 -3.4722931 -5.3850203 -0.31662332 -508.01469 0 317900 -508.01469 -508.01469 1.2080952 0.89741633 -0.2833252 3.0101943 -508.01469 0 318000 -508.01469 -508.01469 0.24003534 0.057445163 0.32282781 0.33983303 -508.01469 0 318100 -508.01469 -508.01469 -0.00026578095 -6.9082595e-05 0.00014412242 -0.00087238268 -508.01469 0 318200 -508.01469 -508.01469 0.00012747122 0.00027642395 -7.4408406e-05 0.00018039811 -508.01469 0 318300 -508.01469 -508.01469 7.2994485e-09 -4.197359e-08 5.0568392e-08 1.3303543e-08 -508.01469 0 318400 -508.01469 -508.01469 1.3886552e-08 3.1944891e-09 1.6465076e-08 2.200009e-08 -508.01469 0 318500 -508.01469 -508.01469 -1.9073209e-10 -2.479755e-09 2.8317041e-09 -9.2414527e-10 -508.01469 0 318528 -508.01469 -508.01469 -2.7792432e-09 -4.199869e-09 -5.4347218e-09 1.2968612e-09 -508.01469 0 Loop time of 2.24138 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.014274187 -508.014693889 -508.014693889 Force two-norm initial, final = 0.615173 5.73353e-12 Force max component initial, final = 0.530604 4.28899e-12 Final line search alpha, max atom move = 1 4.28899e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9775 | 1.9775 | 1.9775 | 0.0 | 88.23 Neigh | 0.077252 | 0.077252 | 0.077252 | 0.0 | 3.45 Comm | 0.047284 | 0.047284 | 0.047284 | 0.0 | 2.11 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.05 Other | | 0.1379 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 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 : 318528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318528 -508.05307 -508.05307 47.510883 665.09975 -264.38377 -258.18333 -508.05307 0 318600 -508.05348 -508.05348 1.3990738 -9.2070427 14.295627 -0.89136266 -508.05348 0 318700 -508.05348 -508.05348 1.186448 0.42041395 1.783136 1.3557941 -508.05348 0 318800 -508.05348 -508.05348 1.3788138 1.1084459 1.5358803 1.4921152 -508.05348 0 318900 -508.05348 -508.05348 0.13004172 0.14527188 0.107142 0.13771127 -508.05348 0 319000 -508.05348 -508.05348 0.012878504 0.085102982 -0.13810448 0.09163701 -508.05348 0 319100 -508.05348 -508.05348 0.012959758 -0.00097344038 0.054956159 -0.015103444 -508.05348 0 319200 -508.05348 -508.05348 0.0018442726 0.00050278089 -0.0026453215 0.0076753585 -508.05348 0 319300 -508.05348 -508.05348 -7.1506394e-05 2.2434272e-05 -0.00015226288 -8.4690571e-05 -508.05348 0 319400 -508.05348 -508.05348 -8.5776203e-08 -6.096154e-08 -1.2561796e-07 -7.0749108e-08 -508.05348 0 319500 -508.05348 -508.05348 -5.0366183e-08 -4.5328997e-09 -5.2793386e-08 -9.3772263e-08 -508.05348 0 319530 -508.05348 -508.05348 7.4110901e-09 6.1554668e-09 7.7324792e-09 8.3453242e-09 -508.05348 0 Loop time of 2.29782 on 1 procs for 1002 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.053072916 -508.053481495 -508.053481495 Force two-norm initial, final = 0.604539 1.1883e-11 Force max component initial, final = 0.524787 6.58559e-12 Final line search alpha, max atom move = 1 6.58559e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.07 | 2.07 | 2.07 | 0.0 | 90.09 Neigh | 0.035631 | 0.035631 | 0.035631 | 0.0 | 1.55 Comm | 0.046885 | 0.046885 | 0.046885 | 0.0 | 2.04 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.05 Other | | 0.1439 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319530 -508.07481 -508.07481 54.053635 615.69246 -230.36369 -223.16787 -508.07481 0 319600 -508.07513 -508.07513 -12.677503 -8.987124 -22.748887 -6.2964966 -508.07513 0 319700 -508.07514 -508.07514 0.3274878 0.23739285 0.42164273 0.32342781 -508.07514 0 319800 -508.07514 -508.07514 -0.099461431 -0.20641474 -0.071430733 -0.020538816 -508.07514 0 319900 -508.07514 -508.07514 -0.13273934 -0.15611863 -0.14673476 -0.095364636 -508.07514 0 320000 -508.07514 -508.07514 2.6634853e-05 2.4597999e-05 3.101531e-05 2.4291251e-05 -508.07514 0 320100 -508.07514 -508.07514 -3.2643945e-08 -5.2096375e-09 -1.0450046e-08 -8.2272151e-08 -508.07514 0 320200 -508.07514 -508.07514 1.4589663e-08 9.9168869e-09 8.3761028e-09 2.5475999e-08 -508.07514 0 320210 -508.07514 -508.07514 -6.6445853e-10 4.6946639e-09 -3.1407688e-10 -6.3739626e-09 -508.07514 0 Loop time of 1.54588 on 1 procs for 680 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.074807428 -508.075138109 -508.075138109 Force two-norm initial, final = 0.551031 7.2628e-12 Force max component initial, final = 0.485793 5.02978e-12 Final line search alpha, max atom move = 1 5.02978e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3955 | 1.3955 | 1.3955 | 0.0 | 90.27 Neigh | 0.020768 | 0.020768 | 0.020768 | 0.0 | 1.34 Comm | 0.031321 | 0.031321 | 0.031321 | 0.0 | 2.03 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.05 Other | | 0.09737 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320210 -508.07949 -508.07949 97.758661 556.31758 -182.38773 -80.65387 -508.07949 0 320300 -508.0796 -508.0796 -0.90085327 0.12778628 -0.34603553 -2.4843106 -508.0796 0 320400 -508.0796 -508.0796 2.0576465 2.3198483 -0.42628844 4.2793798 -508.0796 0 320500 -508.0796 -508.0796 2.2918987 2.6669182 0.19384521 4.0149328 -508.0796 0 320600 -508.0796 -508.0796 -0.060958977 -0.093630913 -0.13391454 0.044668527 -508.0796 0 320700 -508.0796 -508.0796 0.022260004 0.040459347 0.019219789 0.0071008754 -508.0796 0 320800 -508.0796 -508.0796 -0.00076004925 -0.0037904174 -0.002304831 0.0038151007 -508.0796 0 320900 -508.0796 -508.0796 0.00088399721 -0.00017373535 0.0037787656 -0.00095303866 -508.0796 0 321000 -508.0796 -508.0796 6.228284e-08 4.4106878e-08 8.115571e-08 6.1585932e-08 -508.0796 0 321100 -508.0796 -508.0796 3.7070963e-09 1.7850797e-09 1.1742643e-08 -2.4064341e-09 -508.0796 0 321200 -508.0796 -508.0796 2.4448552e-08 1.6567516e-08 4.0854952e-08 1.5923186e-08 -508.0796 0 321300 -508.0796 -508.0796 5.4299105e-09 -8.1006601e-10 2.144223e-08 -4.3424331e-09 -508.0796 0 321400 -508.0796 -508.0796 -2.9321155e-11 4.975666e-09 -1.9406588e-09 -3.1229707e-09 -508.0796 0 321438 -508.0796 -508.0796 -1.3738403e-10 1.3436361e-09 -2.5305356e-09 7.7474738e-10 -508.0796 0 Loop time of 2.81716 on 1 procs for 1228 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.07948906 -508.079599503 -508.079599503 Force two-norm initial, final = 0.466944 3.37444e-12 Force max component initial, final = 0.438937 1.99696e-12 Final line search alpha, max atom move = 1 1.99696e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5536 | 2.5536 | 2.5536 | 0.0 | 90.65 Neigh | 0.025311 | 0.025311 | 0.025311 | 0.0 | 0.90 Comm | 0.056829 | 0.056829 | 0.056829 | 0.0 | 2.02 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 0.05 Other | | 0.1797 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37122 ave 37122 max 37122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37122 Ave neighs/atom = 320.017 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321438 -508.06665 -508.06665 146.40757 439.93825 -137.36506 136.64952 -508.06665 0 321500 -508.06683 -508.06683 -0.91774799 9.1001763 -8.5464932 -3.3069271 -508.06683 0 321600 -508.06683 -508.06683 0.84101142 0.77226392 0.50548364 1.2452867 -508.06683 0 321700 -508.06683 -508.06683 -0.84783598 -1.3657024 -0.36477242 -0.81303311 -508.06683 0 321800 -508.06683 -508.06683 0.16402685 0.014612402 -0.2889393 0.76640746 -508.06683 0 321900 -508.06683 -508.06683 0.0058011702 0.0085341558 0.0095812897 -0.00071193481 -508.06683 0 322000 -508.06683 -508.06683 -5.9829029e-06 -1.6059962e-05 -7.8066706e-07 -1.1080801e-06 -508.06683 0 322100 -508.06683 -508.06683 2.508888e-08 3.4880938e-08 2.2550448e-08 1.7835254e-08 -508.06683 0 322163 -508.06683 -508.06683 -5.5745871e-09 -5.2899699e-09 -6.8208499e-09 -4.6129416e-09 -508.06683 0 Loop time of 1.63301 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.066650302 -508.06682933 -508.06682933 Force two-norm initial, final = 0.382478 1.02681e-11 Force max component initial, final = 0.347125 5.38307e-12 Final line search alpha, max atom move = 1 5.38307e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4881 | 1.4881 | 1.4881 | 0.0 | 91.13 Neigh | 0.0072432 | 0.0072432 | 0.0072432 | 0.0 | 0.44 Comm | 0.032677 | 0.032677 | 0.032677 | 0.0 | 2.00 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.05 Other | | 0.1039 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37142 ave 37142 max 37142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37142 Ave neighs/atom = 320.19 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322163 -508.03665 -508.03665 155.67757 237.81877 -120.79353 350.00746 -508.03665 0 322200 -508.03737 -508.03737 42.93234 40.446586 59.034748 29.315686 -508.03737 0 322300 -508.03742 -508.03742 -2.0067126 -5.894132 -9.6727553 9.5467495 -508.03742 0 322400 -508.03743 -508.03743 -0.0074417332 0.11877498 -0.17612132 0.035021143 -508.03743 0 322500 -508.03743 -508.03743 0.018157925 0.027121439 0.024632276 0.0027200591 -508.03743 0 322600 -508.03743 -508.03743 -8.1931712e-06 -1.0306026e-05 -1.0032742e-05 -4.2407461e-06 -508.03743 0 322683 -508.03743 -508.03743 1.3937222e-08 4.6283598e-08 -5.1566059e-09 6.8467381e-10 -508.03743 0 Loop time of 1.28245 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.036649345 -508.037427455 -508.037427455 Force two-norm initial, final = 0.364959 4.47202e-11 Force max component initial, final = 0.2762 3.65273e-11 Final line search alpha, max atom move = 1 3.65273e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0621 | 1.0621 | 1.0621 | 0.0 | 82.82 Neigh | 0.11502 | 0.11502 | 0.11502 | 0.0 | 8.97 Comm | 0.029945 | 0.029945 | 0.029945 | 0.0 | 2.33 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.05 Other | | 0.07467 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37146 ave 37146 max 37146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37146 Ave neighs/atom = 320.224 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 : 322683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322683 -507.99088 -507.99088 135.58278 8.5739428 -128.6945 526.86889 -507.99088 0 322700 -507.99213 -507.99213 -182.7149 -76.538222 -205.96459 -265.64189 -507.99213 0 322800 -507.99242 -507.99242 -0.4814183 -1.8500752 -0.80426886 1.2100891 -507.99242 0 322900 -507.99242 -507.99242 -0.91370671 0.14713264 -3.7427961 0.8545433 -507.99242 0 323000 -507.99242 -507.99242 0.16308347 0.15045761 0.36412386 -0.025331048 -507.99242 0 323100 -507.99242 -507.99242 -0.021378589 0.031297104 -0.2195166 0.12408373 -507.99242 0 323200 -507.99242 -507.99242 -0.023992633 -0.025215444 -0.010010959 -0.036751496 -507.99242 0 323300 -507.99242 -507.99242 0.0036579651 0.01854258 -0.031854869 0.024286185 -507.99242 0 323400 -507.99242 -507.99242 0.0073478926 0.011700861 -0.0002173559 0.010560172 -507.99242 0 323500 -507.99242 -507.99242 -5.0952935e-05 -0.00039021721 0.00022290489 1.4453511e-05 -507.99242 0 323600 -507.99242 -507.99242 6.2706054e-10 -1.4124166e-09 -9.7106499e-09 1.3004248e-08 -507.99242 0 323686 -507.99242 -507.99242 1.0044831e-09 4.613703e-09 6.5727415e-09 -8.1729951e-09 -507.99242 0 Loop time of 2.31964 on 1 procs for 1003 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.990884423 -507.992421221 -507.992421221 Force two-norm initial, final = 0.456895 1.0335e-11 Force max component initial, final = 0.415839 6.45027e-12 Final line search alpha, max atom move = 1 6.45027e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0706 | 2.0706 | 2.0706 | 0.0 | 89.26 Neigh | 0.053857 | 0.053857 | 0.053857 | 0.0 | 2.32 Comm | 0.04892 | 0.04892 | 0.04892 | 0.0 | 2.11 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.05 Other | | 0.1448 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37154 ave 37154 max 37154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37154 Ave neighs/atom = 320.293 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 : 323686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323686 -507.93046 -507.93046 97.713583 -194.99048 -130.27003 618.40126 -507.93046 0 323700 -507.93204 -507.93204 -14.849375 -82.955359 -5.8896952 44.296928 -507.93204 0 323800 -507.93233 -507.93233 -5.5084911 -6.0751597 -6.9081532 -3.5421604 -507.93233 0 323900 -507.93233 -507.93233 0.70719333 1.7462646 1.9975535 -1.6222381 -507.93233 0 324000 -507.93233 -507.93233 0.080637224 -1.1809612 -0.38167743 1.8045503 -507.93233 0 324100 -507.93233 -507.93233 -0.02577882 0.032705437 0.063365807 -0.1734077 -507.93233 0 324200 -507.93233 -507.93233 0.0052133097 0.017474922 -0.031626178 0.029791186 -507.93233 0 324300 -507.93233 -507.93233 -7.6345331e-06 0.00029376338 0.00027485291 -0.00059151989 -507.93233 0 324400 -507.93233 -507.93233 -5.0173894e-08 -1.1762307e-05 -1.2620577e-05 2.4232362e-05 -507.93233 0 324500 -507.93233 -507.93233 1.2287578e-08 1.7557884e-08 1.022225e-08 9.0825992e-09 -507.93233 0 324583 -507.93233 -507.93233 -2.4919702e-10 3.6193606e-09 -1.2584131e-08 8.2171794e-09 -507.93233 0 Loop time of 2.11459 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.930455676 -507.932330118 -507.932330118 Force two-norm initial, final = 0.552116 1.25984e-11 Force max component initial, final = 0.488177 9.93583e-12 Final line search alpha, max atom move = 1 9.93583e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8725 | 1.8725 | 1.8725 | 0.0 | 88.55 Neigh | 0.06462 | 0.06462 | 0.06462 | 0.0 | 3.06 Comm | 0.044167 | 0.044167 | 0.044167 | 0.0 | 2.09 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.05 Other | | 0.132 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37178 ave 37178 max 37178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37178 Ave neighs/atom = 320.5 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324583 -507.85506 -507.85506 45.809159 -355.58361 -127.93514 620.94622 -507.85506 0 324600 -507.8566 -507.8566 37.76302 -194.59455 -15.72993 323.61354 -507.8566 0 324700 -507.8568 -507.8568 0.60820138 0.31628213 1.3734681 0.13485389 -507.8568 0 324800 -507.8568 -507.8568 -0.72954445 0.17409382 -0.70271023 -1.6600169 -507.8568 0 324900 -507.8568 -507.8568 0.19965041 0.28432395 0.15364097 0.16098633 -507.8568 0 325000 -507.8568 -507.8568 0.0077278794 0.036290727 -0.025784096 0.012677007 -507.8568 0 325085 -507.8568 -507.8568 -9.2669886e-06 -3.1379196e-05 -2.2416269e-05 2.5994499e-05 -507.8568 0 Loop time of 1.18383 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 = -507.855059455 -507.856803347 -507.856803347 Force two-norm initial, final = 0.600618 3.71437e-08 Force max component initial, final = 0.49027 2.4783e-08 Final line search alpha, max atom move = 1 2.4783e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0365 | 1.0365 | 1.0365 | 0.0 | 87.55 Neigh | 0.048765 | 0.048765 | 0.048765 | 0.0 | 4.12 Comm | 0.025276 | 0.025276 | 0.025276 | 0.0 | 2.14 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.05 Other | | 0.07257 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325085 -507.76484 -507.76484 3.6510221 -484.88299 -119.33776 615.17382 -507.76484 0 325100 -507.76629 -507.76629 -15.625394 -5.2063081 4.7122 -46.382075 -507.76629 0 325200 -507.76653 -507.76653 -0.98418286 -1.320313 -0.67315922 -0.95907638 -507.76653 0 325300 -507.76653 -507.76653 -1.8957116 -1.0578717 -4.374051 -0.25521221 -507.76653 0 325400 -507.76653 -507.76653 -0.045049396 0.021284521 -0.10652745 -0.049905256 -507.76653 0 325500 -507.76653 -507.76653 0.0059181323 0.0050703191 0.0062093611 0.0064747167 -507.76653 0 325600 -507.76653 -507.76653 8.5657652e-07 4.3174679e-07 1.2841532e-06 8.5382954e-07 -507.76653 0 325700 -507.76653 -507.76653 1.4218357e-08 1.9643303e-08 8.7088344e-09 1.4302935e-08 -507.76653 0 325758 -507.76653 -507.76653 2.7707605e-09 6.1225089e-09 3.7854665e-09 -1.595694e-09 -507.76653 0 Loop time of 1.54862 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.764838822 -507.766528264 -507.766528264 Force two-norm initial, final = 0.649771 6.44174e-12 Force max component initial, final = 0.485775 4.8362e-12 Final line search alpha, max atom move = 1 4.8362e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3605 | 1.3605 | 1.3605 | 0.0 | 87.85 Neigh | 0.05951 | 0.05951 | 0.05951 | 0.0 | 3.84 Comm | 0.032676 | 0.032676 | 0.032676 | 0.0 | 2.11 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.05 Other | | 0.09499 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325758 -507.66392 -507.66392 18.478139 -547.42201 -97.679456 700.53588 -507.66392 0 325800 -507.66614 -507.66614 -30.220717 -41.199753 -33.41268 -16.049716 -507.66614 0 325900 -507.66622 -507.66622 -1.151986 -1.7881502 0.030850703 -1.6986585 -507.66622 0 326000 -507.66622 -507.66622 0.46625014 1.1091634 0.048695112 0.24089193 -507.66622 0 326100 -507.66622 -507.66622 0.8142055 0.34638976 0.57848523 1.5177415 -507.66622 0 326200 -507.66622 -507.66622 0.0091521969 -0.00024745923 -0.0029437061 0.030647756 -507.66622 0 326300 -507.66622 -507.66622 0.0014882829 -0.0011092442 0.0077789435 -0.0022048508 -507.66622 0 326400 -507.66622 -507.66622 1.9785476e-06 1.5450546e-08 -3.6370756e-07 6.2838999e-06 -507.66622 0 326500 -507.66622 -507.66622 1.2301013e-06 4.0787962e-07 1.9498529e-06 1.3325713e-06 -507.66622 0 326600 -507.66622 -507.66622 4.2935136e-09 -5.5531615e-09 1.6056049e-08 2.3776532e-09 -507.66622 0 326700 -507.66622 -507.66622 2.035304e-09 1.6091063e-09 2.7010598e-09 1.7957459e-09 -507.66622 0 326730 -507.66622 -507.66622 7.5579114e-10 -1.1355297e-09 1.2273723e-09 2.1755308e-09 -507.66622 0 Loop time of 2.17854 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 = -507.663921405 -507.666224595 -507.666224595 Force two-norm initial, final = 0.734325 4.00258e-12 Force max component initial, final = 0.55324 1.71783e-12 Final line search alpha, max atom move = 1 1.71783e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9631 | 1.9631 | 1.9631 | 0.0 | 90.11 Neigh | 0.032957 | 0.032957 | 0.032957 | 0.0 | 1.51 Comm | 0.044176 | 0.044176 | 0.044176 | 0.0 | 2.03 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.05 Other | | 0.1369 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 326730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326730 -507.56236 -507.56236 75.596078 -532.52865 -82.37394 841.69083 -507.56236 0 326800 -507.56579 -507.56579 -4.8938213 -7.5902333 -7.6824722 0.59124151 -507.56579 0 326900 -507.56584 -507.56584 0.93146125 1.9686701 -0.84013949 1.6658531 -507.56584 0 327000 -507.56584 -507.56584 -1.5914805 -1.926304 -2.5476399 -0.30049754 -507.56584 0 327100 -507.56585 -507.56585 0.15520943 0.32134746 -0.15325555 0.29753638 -507.56585 0 327200 -507.56585 -507.56585 0.0014802645 -8.9804482e-05 0.0014804862 0.0030501119 -507.56585 0 327300 -507.56585 -507.56585 1.0573253e-05 4.5341578e-05 -1.1841507e-05 -1.780312e-06 -507.56585 0 327400 -507.56585 -507.56585 7.3298324e-12 -1.2889729e-08 6.8560793e-09 6.0556395e-09 -507.56585 0 327481 -507.56585 -507.56585 3.4387269e-09 1.534969e-09 8.8073043e-09 -2.6092407e-11 -507.56585 0 Loop time of 1.7116 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.56235632 -507.565845083 -507.565845083 Force two-norm initial, final = 0.825876 9.09753e-12 Force max component initial, final = 0.664818 6.95768e-12 Final line search alpha, max atom move = 1 6.95768e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5107 | 1.5107 | 1.5107 | 0.0 | 88.26 Neigh | 0.059325 | 0.059325 | 0.059325 | 0.0 | 3.47 Comm | 0.036075 | 0.036075 | 0.036075 | 0.0 | 2.11 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.05 Other | | 0.1045 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 327481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327481 -507.46979 -507.46979 19.347379 -581.82637 -121.11359 760.9821 -507.46979 0 327500 -507.47246 -507.47246 4.8507252 -87.406619 56.451975 45.506819 -507.47246 0 327600 -507.4728 -507.4728 -10.075319 -26.732829 -3.7290972 0.23597044 -507.4728 0 327700 -507.47281 -507.47281 -1.750213 -0.54372871 -3.1430099 -1.5639005 -507.47281 0 327800 -507.47281 -507.47281 0.32014081 0.83808917 1.1902609 -1.0679277 -507.47281 0 327900 -507.47281 -507.47281 -0.067905343 0.033587637 0.0037015681 -0.24100523 -507.47281 0 327910 -507.47281 -507.47281 -0.023176114 -0.022166949 -0.019419814 -0.027941578 -507.47281 0 Loop time of 1.03528 on 1 procs for 429 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.46979483 -507.472806548 -507.472806548 Force two-norm initial, final = 0.796447 5.33344e-05 Force max component initial, final = 0.601222 2.2073e-05 Final line search alpha, max atom move = 1 2.2073e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87723 | 0.87723 | 0.87723 | 0.0 | 84.73 Neigh | 0.073659 | 0.073659 | 0.073659 | 0.0 | 7.11 Comm | 0.023226 | 0.023226 | 0.023226 | 0.0 | 2.24 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.05 Other | | 0.06056 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327910 -507.38674 -507.38674 -46.259562 -579.96187 -155.34649 596.52968 -507.38674 0 328000 -507.38875 -507.38875 -1.1860675 -1.2908587 -1.1010568 -1.166287 -507.38875 0 328100 -507.38875 -507.38875 -3.1623439 -6.1483878 -3.2337948 -0.10484894 -507.38875 0 328200 -507.38875 -507.38875 -0.55067243 -1.2504245 -1.190899 0.78930621 -507.38875 0 328300 -507.38875 -507.38875 -0.75145131 -0.009258975 -0.84596964 -1.3991253 -507.38875 0 328400 -507.38875 -507.38875 -0.01079213 -0.011533748 -0.017338961 -0.0035036824 -507.38875 0 328405 -507.38875 -507.38875 0.0060965314 0.0046432366 0.0065627179 0.0070836398 -507.38875 0 Loop time of 1.19963 on 1 procs for 495 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.386742019 -507.388751057 -507.388751057 Force two-norm initial, final = 0.695532 8.67188e-06 Force max component initial, final = 0.471397 5.59707e-06 Final line search alpha, max atom move = 1 5.59707e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0494 | 1.0494 | 1.0494 | 0.0 | 87.48 Neigh | 0.048965 | 0.048965 | 0.048965 | 0.0 | 4.08 Comm | 0.025668 | 0.025668 | 0.025668 | 0.0 | 2.14 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.05 Other | | 0.07482 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328405 -507.31465 -507.31465 -54.059432 -476.69742 -157.66784 472.18697 -507.31465 0 328500 -507.31596 -507.31596 3.490709 6.730042 7.2246223 -3.4825372 -507.31596 0 328600 -507.31597 -507.31597 -0.33287766 -0.1265097 1.0201825 -1.8923057 -507.31597 0 328700 -507.31597 -507.31597 0.02467926 0.63499718 -1.1546068 0.59364737 -507.31597 0 328800 -507.31597 -507.31597 -0.082106943 0.1626103 -0.048362013 -0.36056912 -507.31597 0 328900 -507.31597 -507.31597 -0.36961812 -0.40412965 -0.36266176 -0.34206296 -507.31597 0 329000 -507.31597 -507.31597 -0.079885074 -0.039813316 -0.33951871 0.1396768 -507.31597 0 329100 -507.31597 -507.31597 -0.029370476 -0.1605266 -0.024801736 0.097216911 -507.31597 0 329200 -507.31597 -507.31597 0.00014786954 0.00095390886 1.350533e-05 -0.00052380558 -507.31597 0 329300 -507.31597 -507.31597 -7.0297232e-06 -7.179764e-06 -6.6323395e-06 -7.2770662e-06 -507.31597 0 329400 -507.31597 -507.31597 -8.0668891e-08 -2.2466077e-07 3.0466457e-07 -3.2201048e-07 -507.31597 0 329496 -507.31597 -507.31597 -1.4315912e-08 -1.3504535e-08 -2.270676e-08 -6.7364391e-09 -507.31597 0 Loop time of 2.57077 on 1 procs for 1091 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.314653022 -507.31597082 -507.31597082 Force two-norm initial, final = 0.566729 2.27987e-11 Force max component initial, final = 0.376757 1.79477e-11 Final line search alpha, max atom move = 1 1.79477e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2831 | 2.2831 | 2.2831 | 0.0 | 88.81 Neigh | 0.070389 | 0.070389 | 0.070389 | 0.0 | 2.74 Comm | 0.053826 | 0.053826 | 0.053826 | 0.0 | 2.09 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.02 Modify | 0.0013387 | 0.0013387 | 0.0013387 | 0.0 | 0.05 Other | | 0.1616 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 329496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329496 -507.25669 -507.25669 -21.02164 -308.26773 -136.9023 382.10512 -507.25669 0 329500 -507.25719 -507.25719 446.5945 702.99458 156.33399 480.45492 -507.25719 0 329600 -507.25753 -507.25753 0.51029417 -0.263222 -0.46847488 2.2625794 -507.25753 0 329700 -507.25753 -507.25753 0.75310121 3.7960085 -1.4059531 -0.13075183 -507.25753 0 329800 -507.25753 -507.25753 0.27893777 0.19270478 0.2041372 0.43997134 -507.25753 0 329900 -507.25753 -507.25753 0.00023472932 0.00023464259 0.00023114707 0.00023839831 -507.25753 0 330000 -507.25753 -507.25753 -4.6880606e-09 1.223319e-07 6.1530325e-08 -1.979264e-07 -507.25753 0 330100 -507.25753 -507.25753 -9.9235701e-10 -2.4652012e-10 1.3448824e-09 -4.0754333e-09 -507.25753 0 330174 -507.25753 -507.25753 9.7182886e-10 -2.8664646e-10 2.9918876e-09 2.1024544e-10 -507.25753 0 Loop time of 1.56959 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 = -507.256693713 -507.257527534 -507.257527534 Force two-norm initial, final = 0.421395 2.83726e-12 Force max component initial, final = 0.302032 2.36515e-12 Final line search alpha, max atom move = 1 2.36515e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4101 | 1.4101 | 1.4101 | 0.0 | 89.84 Neigh | 0.025998 | 0.025998 | 0.025998 | 0.0 | 1.66 Comm | 0.032716 | 0.032716 | 0.032716 | 0.0 | 2.08 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.05 Other | | 0.09982 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330174 -507.21554 -507.21554 26.513394 -124.3081 -100.02616 303.87444 -507.21554 0 330200 -507.21597 -507.21597 16.83895 26.842737 -0.58826588 24.26238 -507.21597 0 330300 -507.21601 -507.21601 -7.3911742 -4.0873533 -14.63967 -3.4464995 -507.21601 0 330400 -507.21601 -507.21601 2.0601122 2.7948263 1.069928 2.3155823 -507.21601 0 330500 -507.21601 -507.21601 0.21513189 -0.14831944 1.0764798 -0.28276474 -507.21601 0 330600 -507.21601 -507.21601 0.012916649 0.01403334 0.005810009 0.018906599 -507.21601 0 330700 -507.21601 -507.21601 0.0017616036 0.0021444108 0.0012795384 0.0018608616 -507.21601 0 330800 -507.21601 -507.21601 0.00033625062 0.00012266681 0.00045238452 0.00043370052 -507.21601 0 330900 -507.21601 -507.21601 9.5644767e-07 8.1032758e-07 6.7162843e-07 1.387387e-06 -507.21601 0 331000 -507.21601 -507.21601 -9.7107192e-09 3.3654028e-09 -7.8843717e-09 -2.4613189e-08 -507.21601 0 331001 -507.21601 -507.21601 -6.3144765e-11 -5.9001736e-09 -1.0639039e-09 6.7746432e-09 -507.21601 0 Loop time of 1.89407 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 = -507.215537868 -507.216007236 -507.216007236 Force two-norm initial, final = 0.285826 1.28617e-11 Force max component initial, final = 0.240224 5.3556e-12 Final line search alpha, max atom move = 1 5.3556e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7112 | 1.7112 | 1.7112 | 0.0 | 90.34 Neigh | 0.021555 | 0.021555 | 0.021555 | 0.0 | 1.14 Comm | 0.038665 | 0.038665 | 0.038665 | 0.0 | 2.04 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.05 Other | | 0.1214 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331001 -507.19219 -507.19219 46.312771 -11.379582 -55.003618 205.32151 -507.19219 0 331100 -507.19236 -507.19236 0.51616083 0.0084875944 1.9424801 -0.40248515 -507.19236 0 331200 -507.19237 -507.19237 -1.2365851 -2.4697788 -0.58130071 -0.65867586 -507.19237 0 331300 -507.19237 -507.19237 0.58224172 0.1877537 1.4362453 0.12272616 -507.19237 0 331400 -507.19237 -507.19237 0.021673882 -0.17543855 0.3555942 -0.11513401 -507.19237 0 331500 -507.19237 -507.19237 0.0032464856 0.018295705 -0.016971224 0.0084149759 -507.19237 0 331600 -507.19237 -507.19237 0.00014729725 0.00015227525 0.00012152567 0.00016809083 -507.19237 0 331700 -507.19237 -507.19237 4.2877652e-06 -7.7950223e-06 1.3622709e-05 7.0356087e-06 -507.19237 0 331769 -507.19237 -507.19237 -1.4851121e-08 -1.47759e-06 1.5055212e-06 -7.2484591e-08 -507.19237 0 Loop time of 1.70992 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 = -507.192190999 -507.192365827 -507.192365827 Force two-norm initial, final = 0.175908 1.67447e-09 Force max component initial, final = 0.162335 1.19044e-09 Final line search alpha, max atom move = 1 1.19044e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5496 | 1.5496 | 1.5496 | 0.0 | 90.63 Neigh | 0.015196 | 0.015196 | 0.015196 | 0.0 | 0.89 Comm | 0.034842 | 0.034842 | 0.034842 | 0.0 | 2.04 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.05 Other | | 0.1091 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331769 -507.18595 -507.18595 40.186185 43.667822 -7.9468474 84.837581 -507.18595 0 331800 -507.18596 -507.18596 -1.8746211 -7.0993089 -0.021394359 1.49684 -507.18596 0 331900 -507.18597 -507.18597 -1.6943198 -2.9884397 -0.52288236 -1.5716375 -507.18597 0 332000 -507.18597 -507.18597 0.17705854 0.28984632 0.061355219 0.17997409 -507.18597 0 332100 -507.18597 -507.18597 0.10860579 0.061579271 0.11415516 0.15008294 -507.18597 0 332200 -507.18597 -507.18597 0.00018792127 0.00035316207 0.0001491681 6.143365e-05 -507.18597 0 332300 -507.18597 -507.18597 -3.486004e-08 -5.4546895e-08 -2.9691561e-08 -2.0341663e-08 -507.18597 0 332400 -507.18597 -507.18597 -9.9799813e-09 -1.6678815e-08 -1.3535223e-08 2.7409386e-10 -507.18597 0 332434 -507.18597 -507.18597 1.104689e-08 7.375987e-09 1.2906879e-08 1.2857804e-08 -507.18597 0 Loop time of 1.5043 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.185948789 -507.185967675 -507.185967675 Force two-norm initial, final = 0.0769371 1.74621e-11 Force max component initial, final = 0.0670823 1.02062e-11 Final line search alpha, max atom move = 1 1.02062e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3709 | 1.3709 | 1.3709 | 0.0 | 91.13 Neigh | 0.0050488 | 0.0050488 | 0.0050488 | 0.0 | 0.34 Comm | 0.0301 | 0.0301 | 0.0301 | 0.0 | 2.00 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.05 Other | | 0.09726 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 332434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332434 -507.19735 -507.19735 27.523267 94.437924 36.823807 -48.691932 -507.19735 0 332500 -507.19741 -507.19741 2.7386106 1.5821546 9.3514381 -2.717761 -507.19741 0 332600 -507.19741 -507.19741 1.2076645 0.76484499 0.18828498 2.6698634 -507.19741 0 332700 -507.19741 -507.19741 0.36381971 1.1796705 0.29038957 -0.37860097 -507.19741 0 332800 -507.19741 -507.19741 -0.0090008908 0.0083223369 -0.021984256 -0.013340754 -507.19741 0 332900 -507.19741 -507.19741 -0.047463344 -0.027824788 -0.040395021 -0.074170224 -507.19741 0 333000 -507.19741 -507.19741 -0.010462309 -0.0064041905 -0.012853497 -0.012129241 -507.19741 0 333100 -507.19741 -507.19741 -0.0016625052 -0.00076338029 -0.0022743028 -0.0019498326 -507.19741 0 333200 -507.19741 -507.19741 -1.1098993e-06 1.0369041e-06 -5.7879555e-07 -3.7878064e-06 -507.19741 0 333300 -507.19741 -507.19741 -7.2047548e-09 -3.2821466e-08 4.7956288e-09 6.411573e-09 -507.19741 0 333344 -507.19741 -507.19741 -9.9461774e-09 -1.9475852e-08 -7.5957984e-09 -2.7668821e-09 -507.19741 0 Loop time of 2.05458 on 1 procs for 910 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.197348737 -507.197413387 -507.197413387 Force two-norm initial, final = 0.0967687 1.68398e-11 Force max component initial, final = 0.0746769 1.54e-11 Final line search alpha, max atom move = 1 1.54e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8681 | 1.8681 | 1.8681 | 0.0 | 90.93 Neigh | 0.011067 | 0.011067 | 0.011067 | 0.0 | 0.54 Comm | 0.041568 | 0.041568 | 0.041568 | 0.0 | 2.02 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.05 Other | | 0.1325 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 333344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333344 -507.22841 -507.22841 19.301363 170.67672 75.219447 -187.99208 -507.22841 0 333400 -507.22873 -507.22873 -7.6216711 -5.3860363 -7.3459267 -10.13305 -507.22873 0 333500 -507.22873 -507.22873 -1.1591398 -2.0508908 -2.6845802 1.2580516 -507.22873 0 333600 -507.22873 -507.22873 -0.35900565 -0.1370023 -2.0265729 1.0865582 -507.22873 0 333700 -507.22873 -507.22873 -0.49890706 -1.2599477 -0.29768244 0.060908952 -507.22873 0 333800 -507.22873 -507.22873 0.018991252 0.023089099 0.01051986 0.023364798 -507.22873 0 333900 -507.22873 -507.22873 0.00028047077 -0.00023043072 0.00090898538 0.00016285764 -507.22873 0 334000 -507.22873 -507.22873 7.0668646e-08 9.143213e-07 -1.0898992e-06 3.8758385e-07 -507.22873 0 334100 -507.22873 -507.22873 -1.0833465e-08 -7.2950703e-08 5.5781532e-08 -1.5331225e-08 -507.22873 0 334167 -507.22873 -507.22873 3.4687344e-09 1.7879756e-08 2.6321924e-09 -1.0105745e-08 -507.22873 0 Loop time of 1.85124 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.228407061 -507.228731055 -507.228731055 Force two-norm initial, final = 0.223505 1.98299e-11 Force max component initial, final = 0.148652 1.41366e-11 Final line search alpha, max atom move = 1 1.41366e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6707 | 1.6707 | 1.6707 | 0.0 | 90.25 Neigh | 0.023718 | 0.023718 | 0.023718 | 0.0 | 1.28 Comm | 0.037693 | 0.037693 | 0.037693 | 0.0 | 2.04 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.05 Other | | 0.118 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334167 -507.27963 -507.27963 38.412489 318.51237 104.76468 -308.03959 -507.27963 0 334200 -507.28031 -507.28031 -10.037908 -22.816377 -5.0416614 -2.2556872 -507.28031 0 334300 -507.28036 -507.28036 1.4573363 2.6996746 0.79587331 0.8764609 -507.28036 0 334400 -507.28036 -507.28036 0.0027509382 -0.022324976 0.10603537 -0.075457576 -507.28036 0 334500 -507.28036 -507.28036 0.0037498087 0.0064984793 0.0097004102 -0.0049494633 -507.28036 0 334600 -507.28036 -507.28036 -6.5828614e-07 -6.2804452e-05 2.066187e-05 4.0167724e-05 -507.28036 0 334700 -507.28036 -507.28036 -3.5089821e-07 -4.8063505e-07 -3.0196293e-07 -2.7009664e-07 -507.28036 0 334751 -507.28036 -507.28036 -1.5585935e-08 -4.9659305e-08 -8.91241e-09 1.181391e-08 -507.28036 0 Loop time of 1.33025 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.279633371 -507.280358516 -507.280358516 Force two-norm initial, final = 0.377366 4.80961e-11 Force max component initial, final = 0.251837 3.92566e-11 Final line search alpha, max atom move = 1 3.92566e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1758 | 1.1758 | 1.1758 | 0.0 | 88.39 Neigh | 0.04192 | 0.04192 | 0.04192 | 0.0 | 3.15 Comm | 0.028575 | 0.028575 | 0.028575 | 0.0 | 2.15 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.05 Other | | 0.0831 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334751 -507.34939 -507.34939 56.369825 467.65099 121.92632 -420.46783 -507.34939 0 334800 -507.35057 -507.35057 31.650965 17.284386 44.987936 32.680572 -507.35057 0 334900 -507.35063 -507.35063 -0.082711165 -0.79426196 -1.2002164 1.7463448 -507.35063 0 335000 -507.35063 -507.35063 -0.035940268 -0.14225243 1.1535873 -1.1191557 -507.35063 0 335100 -507.35063 -507.35063 -0.11384741 0.068886281 -0.25633991 -0.15408859 -507.35063 0 335200 -507.35063 -507.35063 -0.0026875322 0.0093969943 -0.0087611976 -0.0086983934 -507.35063 0 335300 -507.35063 -507.35063 -0.0024137975 -0.0017627193 -0.0020932924 -0.0033853808 -507.35063 0 335400 -507.35063 -507.35063 -7.308723e-05 0.00046572548 -0.0008888523 0.00020386513 -507.35063 0 335500 -507.35063 -507.35063 7.8445617e-07 -7.4805842e-05 7.6922441e-05 2.3677008e-07 -507.35063 0 335600 -507.35063 -507.35063 1.9696007e-08 3.3437119e-08 9.2614726e-09 1.6389429e-08 -507.35063 0 335700 -507.35063 -507.35063 1.0335537e-08 1.6694409e-08 1.3965722e-08 3.4648131e-10 -507.35063 0 335800 -507.35063 -507.35063 1.0982232e-09 -3.758607e-10 1.2094695e-09 2.4610608e-09 -507.35063 0 335809 -507.35063 -507.35063 -9.5586761e-10 -1.9474528e-10 -6.1766245e-10 -2.0551951e-09 -507.35063 0 Loop time of 2.37887 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.349387721 -507.350632242 -507.350632242 Force two-norm initial, final = 0.526983 2.14608e-12 Force max component initial, final = 0.369712 1.6249e-12 Final line search alpha, max atom move = 1 1.6249e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1397 | 2.1397 | 2.1397 | 0.0 | 89.95 Neigh | 0.03414 | 0.03414 | 0.03414 | 0.0 | 1.44 Comm | 0.049224 | 0.049224 | 0.049224 | 0.0 | 2.07 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.06 Other | | 0.1541 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335809 -507.43488 -507.43488 48.553601 567.43749 122.89658 -544.67326 -507.43488 0 335900 -507.43679 -507.43679 14.886827 -0.27221613 38.015284 6.9174142 -507.43679 0 336000 -507.4368 -507.4368 3.1130905 5.096317 1.3568444 2.88611 -507.4368 0 336100 -507.4368 -507.4368 -2.6484512 -2.7712203 -1.7575125 -3.4166209 -507.4368 0 336200 -507.4368 -507.4368 -0.033031647 -0.029938645 -0.034263542 -0.034892755 -507.4368 0 336300 -507.4368 -507.4368 -1.7694435e-05 0.00014272253 -5.0159871e-05 -0.00014564596 -507.4368 0 336400 -507.4368 -507.4368 -7.3595505e-07 1.5616652e-07 -1.478103e-06 -8.8592868e-07 -507.4368 0 336500 -507.4368 -507.4368 1.2243597e-08 -9.9150484e-10 4.6012641e-08 -8.2903461e-09 -507.4368 0 336600 -507.4368 -507.4368 -4.5383874e-09 -8.0132169e-09 -1.2427453e-08 6.8255079e-09 -507.4368 0 336610 -507.4368 -507.4368 3.3880893e-09 1.9816544e-09 7.8696271e-09 3.1298625e-10 -507.4368 0 Loop time of 1.77468 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.434876903 -507.436801528 -507.436801528 Force two-norm initial, final = 0.654085 6.83547e-12 Force max component initial, final = 0.448535 6.21992e-12 Final line search alpha, max atom move = 1 6.21992e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5659 | 1.5659 | 1.5659 | 0.0 | 88.24 Neigh | 0.0592 | 0.0592 | 0.0592 | 0.0 | 3.34 Comm | 0.037985 | 0.037985 | 0.037985 | 0.0 | 2.14 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.05 Other | | 0.1105 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336610 -507.5335 -507.5335 -8.725004 579.61817 99.851329 -705.64451 -507.5335 0 336700 -507.5363 -507.5363 -46.222867 -41.290426 -28.488918 -68.889256 -507.5363 0 336800 -507.5364 -507.5364 -24.915877 -38.141895 -23.983867 -12.62187 -507.5364 0 336900 -507.53641 -507.53641 -3.2143099 -4.082791 -2.9277425 -2.6323963 -507.53641 0 337000 -507.53641 -507.53641 1.5816218 2.3127358 1.3895059 1.0426237 -507.53641 0 337069 -507.53641 -507.53641 0.023547817 0.023163349 0.049744928 -0.0022648271 -507.53641 0 Loop time of 1.22342 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.533504024 -507.5364091 -507.5364091 Force two-norm initial, final = 0.756889 7.14188e-05 Force max component initial, final = 0.557685 3.93079e-05 Final line search alpha, max atom move = 1 3.93079e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92569 | 0.92569 | 0.92569 | 0.0 | 75.66 Neigh | 0.19809 | 0.19809 | 0.19809 | 0.0 | 16.19 Comm | 0.032267 | 0.032267 | 0.032267 | 0.0 | 2.64 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.05 Other | | 0.06669 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 232 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 : 337069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337069 -507.6443 -507.6443 -106.08625 505.0157 62.569217 -885.84366 -507.6443 0 337100 -507.64764 -507.64764 -84.78491 -87.986592 -5.8862353 -160.4819 -507.64764 0 337200 -507.64811 -507.64811 52.412189 36.508565 33.760757 86.967246 -507.64811 0 337300 -507.64818 -507.64818 6.9288655 11.527734 10.069807 -0.81094528 -507.64818 0 337400 -507.64818 -507.64818 -3.4989798 -3.2390306 -2.4015052 -4.8564035 -507.64818 0 337500 -507.64818 -507.64818 -0.062273673 -0.18710262 -0.18917991 0.18946151 -507.64818 0 337600 -507.64818 -507.64818 0.20025467 0.29903574 0.36781885 -0.06609059 -507.64818 0 337700 -507.64818 -507.64818 0.030787594 -0.068487889 -0.037004509 0.19785518 -507.64818 0 337800 -507.64818 -507.64818 -0.037493893 -0.073459047 -0.1250715 0.086048863 -507.64818 0 337900 -507.64818 -507.64818 -5.3106776e-06 -2.9508023e-05 2.7294411e-05 -1.371842e-05 -507.64818 0 338000 -507.64818 -507.64818 -5.3023606e-08 -4.1458302e-08 -7.5914503e-09 -1.1002107e-07 -507.64818 0 338100 -507.64818 -507.64818 4.6841523e-09 2.1632516e-08 -1.5521406e-08 7.941347e-09 -507.64818 0 338200 -507.64818 -507.64818 1.3804022e-09 1.1699579e-09 1.9205726e-09 1.0506762e-09 -507.64818 0 338201 -507.64818 -507.64818 -2.8204135e-10 -2.3154596e-09 1.6998163e-09 -2.3048076e-10 -507.64818 0 Loop time of 2.70121 on 1 procs for 1132 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.64430021 -507.648180579 -507.648180579 Force two-norm initial, final = 0.843586 2.74947e-12 Force max component initial, final = 0.699932 1.82865e-12 Final line search alpha, max atom move = 1 1.82865e-12 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2518 | 2.2518 | 2.2518 | 0.0 | 83.36 Neigh | 0.22127 | 0.22127 | 0.22127 | 0.0 | 8.19 Comm | 0.063948 | 0.063948 | 0.063948 | 0.0 | 2.37 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.05 Other | | 0.1626 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 262 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338201 -507.76282 -507.76282 -70.793231 526.65754 79.459652 -818.49688 -507.76282 0 338300 -507.76563 -507.76563 -11.807318 -4.6516485 -16.003864 -14.766442 -507.76563 0 338400 -507.76565 -507.76565 2.1653425 1.1966318 2.0049047 3.2944909 -507.76565 0 338500 -507.76565 -507.76565 0.24378897 -0.40060174 -0.58149203 1.7134607 -507.76565 0 338600 -507.76565 -507.76565 -0.11633303 -0.092232774 -0.28550997 0.028743671 -507.76565 0 338700 -507.76565 -507.76565 0.0011049038 0.0064358466 -0.00055993203 -0.0025612032 -507.76565 0 338800 -507.76565 -507.76565 0.00050273086 0.00075019221 0.00029454001 0.00046346037 -507.76565 0 338900 -507.76565 -507.76565 3.8383876e-06 1.7128546e-05 -2.2331742e-05 1.6718359e-05 -507.76565 0 339000 -507.76565 -507.76565 1.9831328e-08 -7.9985003e-09 2.851962e-08 3.8972863e-08 -507.76565 0 339028 -507.76565 -507.76565 1.5315501e-08 2.7772848e-08 6.7732016e-09 1.1400453e-08 -507.76565 0 Loop time of 1.8647 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.762821805 -507.765648046 -507.765648046 Force two-norm initial, final = 0.80084 2.4631e-11 Force max component initial, final = 0.646527 2.19287e-11 Final line search alpha, max atom move = 1 2.19287e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6533 | 1.6533 | 1.6533 | 0.0 | 88.66 Neigh | 0.050443 | 0.050443 | 0.050443 | 0.0 | 2.71 Comm | 0.040894 | 0.040894 | 0.040894 | 0.0 | 2.19 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.05 Other | | 0.1189 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339028 -507.87583 -507.87583 -16.450485 517.24465 117.18479 -683.7809 -507.87583 0 339100 -507.87768 -507.87768 -13.180207 -26.943916 -17.735893 5.1391881 -507.87768 0 339200 -507.8777 -507.8777 -0.9318504 -2.0463688 -0.44324956 -0.3059328 -507.8777 0 339300 -507.8777 -507.8777 -0.53881045 -0.42559855 -0.91982497 -0.27100783 -507.8777 0 339400 -507.8777 -507.8777 -1.867036 -1.1220299 -3.0670989 -1.4119792 -507.8777 0 339500 -507.8777 -507.8777 0.072425466 0.056045347 0.05450006 0.10673099 -507.8777 0 339600 -507.8777 -507.8777 -0.00038802664 -0.00021971565 -0.00056058131 -0.00038378295 -507.8777 0 339700 -507.8777 -507.8777 9.5189187e-07 -2.0817317e-06 5.3553193e-06 -4.1791205e-07 -507.8777 0 339800 -507.8777 -507.8777 -2.2848536e-09 1.2045895e-08 2.1528548e-08 -4.0429004e-08 -507.8777 0 339900 -507.8777 -507.8777 4.8086135e-09 -1.990571e-08 6.4616162e-08 -3.0284612e-08 -507.8777 0 339904 -507.8777 -507.8777 -2.4275575e-08 -2.2800727e-08 -1.7677814e-08 -3.2348184e-08 -507.8777 0 Loop time of 1.99821 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.875829319 -507.877699233 -507.877699233 Force two-norm initial, final = 0.705894 3.52028e-11 Force max component initial, final = 0.540011 2.55515e-11 Final line search alpha, max atom move = 1 2.55515e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7512 | 1.7512 | 1.7512 | 0.0 | 87.64 Neigh | 0.075912 | 0.075912 | 0.075912 | 0.0 | 3.80 Comm | 0.043511 | 0.043511 | 0.043511 | 0.0 | 2.18 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.05 Other | | 0.1263 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339904 -507.97609 -507.97609 -45.72597 395.33879 140.97816 -673.49486 -507.97609 0 340000 -507.97783 -507.97783 6.0640166 2.9496983 -21.670486 36.912838 -507.97783 0 340100 -507.97788 -507.97788 0.18693216 1.8106796 4.9044731 -6.1543562 -507.97788 0 340200 -507.97788 -507.97788 -0.88332631 -0.56959059 0.92453319 -3.0049215 -507.97788 0 340300 -507.97788 -507.97788 0.0033279536 0.85224958 -0.26135266 -0.58091306 -507.97788 0 340400 -507.97788 -507.97788 -5.6834858e-05 -0.012016275 -0.023681335 0.035527106 -507.97788 0 340500 -507.97788 -507.97788 -3.6833015e-05 -0.00018005312 1.4098676e-05 5.5455403e-05 -507.97788 0 340600 -507.97788 -507.97788 -1.7652583e-06 -2.0165516e-06 -1.6507906e-06 -1.6284328e-06 -507.97788 0 340700 -507.97788 -507.97788 -8.1019018e-08 -8.0553846e-08 -1.607434e-07 -1.7598106e-09 -507.97788 0 340743 -507.97788 -507.97788 -1.1248996e-08 -5.9142964e-09 -1.1147189e-08 -1.6685503e-08 -507.97788 0 Loop time of 2.02077 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.976087633 -507.977880606 -507.977880606 Force two-norm initial, final = 0.649436 1.66709e-11 Force max component initial, final = 0.531829 1.3178e-11 Final line search alpha, max atom move = 1 1.3178e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6631 | 1.6631 | 1.6631 | 0.0 | 82.30 Neigh | 0.187 | 0.187 | 0.187 | 0.0 | 9.25 Comm | 0.048605 | 0.048605 | 0.048605 | 0.0 | 2.41 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.05 Other | | 0.1208 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37230 ave 37230 max 37230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37230 Ave neighs/atom = 320.948 Neighbor list builds = 224 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 : 340743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340743 -508.06204 -508.06204 -115.97474 207.46699 154.34581 -709.73701 -508.06204 0 340800 -508.06388 -508.06388 4.0703104 -36.039147 67.953555 -19.703476 -508.06388 0 340900 -508.064 -508.064 -0.68010858 0.063325934 5.0156205 -7.1192722 -508.064 0 341000 -508.064 -508.064 1.069111 -0.18544649 -1.043862 4.4366415 -508.064 0 341100 -508.064 -508.064 0.093773411 0.094395478 0.056009124 0.13091563 -508.064 0 341200 -508.064 -508.064 0.013636927 0.013348738 0.013336636 0.014225405 -508.064 0 341300 -508.064 -508.064 3.1440131e-05 3.5139593e-05 0.00014204365 -8.2862844e-05 -508.064 0 341400 -508.064 -508.064 -2.2992919e-06 -8.4175911e-06 1.1139326e-06 4.0578288e-07 -508.064 0 341500 -508.064 -508.064 -2.7101307e-08 -1.7868292e-08 -4.4824725e-08 -1.8610905e-08 -508.064 0 341591 -508.064 -508.064 -1.6401032e-08 1.5660031e-08 -1.2188822e-08 -5.2674307e-08 -508.064 0 Loop time of 1.95421 on 1 procs for 848 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.062036937 -508.064000804 -508.064000804 Force two-norm initial, final = 0.621368 4.47816e-11 Force max component initial, final = 0.560381 4.15951e-11 Final line search alpha, max atom move = 1 4.15951e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6979 | 1.6979 | 1.6979 | 0.0 | 86.89 Neigh | 0.08898 | 0.08898 | 0.08898 | 0.0 | 4.55 Comm | 0.043178 | 0.043178 | 0.043178 | 0.0 | 2.21 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.05 Other | | 0.1229 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341591 -508.1332 -508.1332 -186.8504 -34.895468 156.89571 -682.55145 -508.1332 0 341600 -508.13447 -508.13447 -178.22117 -277.38665 134.42966 -391.70653 -508.13447 0 341700 -508.13497 -508.13497 1.2568574 2.8072544 1.9013409 -0.93802317 -508.13497 0 341800 -508.13497 -508.13497 3.5960532 4.4157094 3.4199281 2.9525222 -508.13497 0 341900 -508.13497 -508.13497 0.81554037 0.25871691 0.5342902 1.653614 -508.13497 0 342000 -508.13497 -508.13497 0.0019356741 0.014219076 0.003592369 -0.012004423 -508.13497 0 342100 -508.13497 -508.13497 0.0026078166 -0.00031817164 0.0033001272 0.0048414944 -508.13497 0 342200 -508.13497 -508.13497 1.0606774e-07 -3.68955e-06 2.3021156e-06 1.7056377e-06 -508.13497 0 342297 -508.13497 -508.13497 2.4200285e-08 3.1546553e-08 2.6492875e-08 1.4561428e-08 -508.13497 0 Loop time of 1.60673 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.133195371 -508.134969617 -508.134969617 Force two-norm initial, final = 0.57721 1.17537e-10 Force max component initial, final = 0.538829 2.58284e-11 Final line search alpha, max atom move = 1 2.58284e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4266 | 1.4266 | 1.4266 | 0.0 | 88.79 Neigh | 0.041772 | 0.041772 | 0.041772 | 0.0 | 2.60 Comm | 0.034181 | 0.034181 | 0.034181 | 0.0 | 2.13 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.05 Other | | 0.1031 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342297 -508.18769 -508.18769 -228.18717 -291.37596 143.64072 -536.82627 -508.18769 0 342300 -508.18784 -508.18784 162.52571 551.8658 -219.90004 155.61137 -508.18784 0 342400 -508.18875 -508.18875 4.3104203 0.11310578 -3.5567288 16.374884 -508.18875 0 342500 -508.18875 -508.18875 0.11365056 1.8359361 1.94298 -3.4379644 -508.18875 0 342600 -508.18875 -508.18875 2.715789 2.484534 2.9962969 2.6665363 -508.18875 0 342700 -508.18875 -508.18875 -0.10065186 0.41629843 0.04961022 -0.76786424 -508.18875 0 342800 -508.18875 -508.18875 -0.026334434 -0.027119453 -0.049093291 -0.0027905563 -508.18875 0 342900 -508.18875 -508.18875 -0.0021094299 -0.0025874362 -0.0062501861 0.0025093326 -508.18875 0 343000 -508.18875 -508.18875 0.00012004469 5.7751443e-05 5.276121e-05 0.00024962143 -508.18875 0 343100 -508.18875 -508.18875 -2.1136492e-08 -1.9079975e-08 -4.7198736e-09 -3.9609626e-08 -508.18875 0 343108 -508.18875 -508.18875 -5.4750129e-10 9.8556747e-09 -2.0893995e-09 -9.4087791e-09 -508.18875 0 Loop time of 1.88549 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.187691834 -508.188753205 -508.188753205 Force two-norm initial, final = 0.510942 3.01487e-11 Force max component initial, final = 0.423707 7.77815e-12 Final line search alpha, max atom move = 1 7.77815e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6364 | 1.6364 | 1.6364 | 0.0 | 86.79 Neigh | 0.087452 | 0.087452 | 0.087452 | 0.0 | 4.64 Comm | 0.041677 | 0.041677 | 0.041677 | 0.0 | 2.21 Output | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.03 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.05 Other | | 0.1185 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37198 Ave neighs/atom = 320.672 Neighbor list builds = 101 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343108 -508.22223 -508.22223 -205.76654 -489.15916 151.4579 -279.59838 -508.22223 0 343200 -508.22254 -508.22254 0.50348176 7.7753702 0.2383527 -6.5032776 -508.22254 0 343300 -508.22254 -508.22254 -2.1476803 -1.8622867 -1.7323449 -2.8484093 -508.22254 0 343400 -508.22254 -508.22254 1.2043751 2.1782164 1.3179945 0.11691441 -508.22254 0 343500 -508.22254 -508.22254 0.0015639576 -0.070620596 -0.030371843 0.10568431 -508.22254 0 343600 -508.22254 -508.22254 3.9953142e-05 -0.00024585165 0.00017460239 0.00019110868 -508.22254 0 343700 -508.22254 -508.22254 1.9529386e-07 -1.2083191e-07 1.7417082e-06 -1.0349947e-06 -508.22254 0 343800 -508.22254 -508.22254 3.7190136e-07 5.0874786e-07 3.6095881e-07 2.4599742e-07 -508.22254 0 343900 -508.22254 -508.22254 -2.8442466e-08 -3.3141707e-08 -5.2890678e-08 7.0498676e-10 -508.22254 0 343931 -508.22254 -508.22254 -2.099446e-09 -6.7656143e-09 2.1389658e-09 -1.6716896e-09 -508.22254 0 Loop time of 1.9066 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.222228114 -508.222544093 -508.222544093 Force two-norm initial, final = 0.464858 6.60882e-12 Force max component initial, final = 0.386012 5.33923e-12 Final line search alpha, max atom move = 1 5.33923e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6806 | 1.6806 | 1.6806 | 0.0 | 88.14 Neigh | 0.062356 | 0.062356 | 0.062356 | 0.0 | 3.27 Comm | 0.041012 | 0.041012 | 0.041012 | 0.0 | 2.15 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.05 Other | | 0.1215 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343931 -508.23387 -508.23387 -115.32445 -570.12632 194.82481 29.328175 -508.23387 0 344000 -508.23397 -508.23397 1.9211375 4.8454605 -5.7155586 6.6335107 -508.23397 0 344100 -508.23397 -508.23397 -0.44231889 0.24699181 -1.6848462 0.11089775 -508.23397 0 344200 -508.23397 -508.23397 -0.013147044 0.36750998 -0.5343707 0.12741959 -508.23397 0 344300 -508.23397 -508.23397 -0.040852221 -0.080617583 0.028554863 -0.070493942 -508.23397 0 344400 -508.23397 -508.23397 -0.00019314051 -0.00088373424 0.0011181667 -0.000813854 -508.23397 0 344500 -508.23397 -508.23397 -1.4933526e-05 -2.2007716e-05 -2.7755707e-05 4.9628448e-06 -508.23397 0 344600 -508.23397 -508.23397 1.1920725e-07 1.3533721e-06 -1.8864742e-06 8.9072392e-07 -508.23397 0 344679 -508.23397 -508.23397 1.2251017e-08 3.7524145e-08 -9.2024829e-09 8.4313877e-09 -508.23397 0 Loop time of 1.66098 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.233866043 -508.233968447 -508.233968447 Force two-norm initial, final = 0.476616 3.26329e-11 Force max component initial, final = 0.449843 2.9613e-11 Final line search alpha, max atom move = 1 2.9613e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5079 | 1.5079 | 1.5079 | 0.0 | 90.79 Neigh | 0.0095937 | 0.0095937 | 0.0095937 | 0.0 | 0.58 Comm | 0.033944 | 0.033944 | 0.033944 | 0.0 | 2.04 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.05 Other | | 0.1084 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 344679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344679 -508.22167 -508.22167 -22.810579 -574.2422 240.75894 265.05152 -508.22167 0 344700 -508.22196 -508.22196 0.34814462 5.4442506 -6.3322604 1.9324437 -508.22196 0 344800 -508.22199 -508.22199 -0.90580959 -0.87291846 -0.9947919 -0.8497184 -508.22199 0 344900 -508.22199 -508.22199 -0.91660289 -1.2433173 -2.2919809 0.78548955 -508.22199 0 345000 -508.22199 -508.22199 -1.3576658 -1.3552217 -1.5505495 -1.1672264 -508.22199 0 345100 -508.22199 -508.22199 0.42827233 0.3393721 1.8087486 -0.86330376 -508.22199 0 345200 -508.22199 -508.22199 -0.0090944677 -0.0023480827 -0.0087429851 -0.016192335 -508.22199 0 345300 -508.22199 -508.22199 -0.00027279985 -0.00040496458 -0.0002802823 -0.00013315266 -508.22199 0 345400 -508.22199 -508.22199 1.6812645e-06 0.00010063599 -0.00012123784 2.5645643e-05 -508.22199 0 345500 -508.22199 -508.22199 -3.7383619e-08 2.3286443e-08 -1.3724926e-07 1.8119559e-09 -508.22199 0 345527 -508.22199 -508.22199 1.1820639e-09 1.9692627e-09 5.2867081e-10 1.0482582e-09 -508.22199 0 Loop time of 1.85237 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.2216656 -508.22198806 -508.22198806 Force two-norm initial, final = 0.53842 3.1498e-12 Force max component initial, final = 0.453063 1.55412e-12 Final line search alpha, max atom move = 1 1.55412e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6801 | 1.6801 | 1.6801 | 0.0 | 90.70 Neigh | 0.012071 | 0.012071 | 0.012071 | 0.0 | 0.65 Comm | 0.038188 | 0.038188 | 0.038188 | 0.0 | 2.06 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.05 Other | | 0.1208 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345527 -508.15119 -508.15119 220.66697 100.73565 -13.995344 575.26061 -508.15119 0 345600 -508.15218 -508.15218 -5.4392964 -5.1028379 -20.214297 8.9992461 -508.15218 0 345700 -508.1522 -508.1522 2.2338775 2.0071449 2.306164 2.3883235 -508.1522 0 345800 -508.1522 -508.1522 -1.8055109 -2.8567539 -0.055982338 -2.5037963 -508.1522 0 345900 -508.1522 -508.1522 0.020462896 0.33457012 1.2125035 -1.485685 -508.1522 0 346000 -508.1522 -508.1522 0.0012304249 -0.034911142 0.013962973 0.024639444 -508.1522 0 346100 -508.1522 -508.1522 0.00051756579 0.00034947246 0.00073221887 0.00047100603 -508.1522 0 346200 -508.1522 -508.1522 3.6299258e-07 -9.8000815e-07 -2.0631554e-06 4.1321413e-06 -508.1522 0 346300 -508.1522 -508.1522 6.9727998e-08 7.8173621e-08 8.5581907e-08 4.5428465e-08 -508.1522 0 346400 -508.1522 -508.1522 -7.9142174e-08 -1.4286024e-07 -6.2124406e-08 -3.244188e-08 -508.1522 0 346500 -508.1522 -508.1522 -2.2965502e-09 -1.7714905e-10 -6.2198245e-09 -4.9267709e-10 -508.1522 0 346585 -508.1522 -508.1522 -1.0517213e-09 -2.162335e-09 -1.6151792e-09 6.2235029e-10 -508.1522 0 Loop time of 2.3822 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.151194928 -508.152202551 -508.152202551 Force two-norm initial, final = 0.479892 2.80891e-12 Force max component initial, final = 0.453865 1.7063e-12 Final line search alpha, max atom move = 1 1.7063e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1149 | 2.1149 | 2.1149 | 0.0 | 88.78 Neigh | 0.064256 | 0.064256 | 0.064256 | 0.0 | 2.70 Comm | 0.050317 | 0.050317 | 0.050317 | 0.0 | 2.11 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.05 Other | | 0.1512 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346585 -508.10935 -508.10935 -65.910716 -625.45658 142.52164 285.20278 -508.10935 0 346600 -508.10965 -508.10965 37.670239 17.174323 47.179955 48.656438 -508.10965 0 346700 -508.10968 -508.10968 -0.41501038 -1.3871064 -1.3286042 1.4706795 -508.10968 0 346800 -508.10968 -508.10968 2.0244659 2.1382141 1.8610216 2.0741621 -508.10968 0 346900 -508.10968 -508.10968 -0.012543945 -0.032004681 0.026456184 -0.032083339 -508.10968 0 347000 -508.10968 -508.10968 -0.0063079956 -0.0094429305 -0.0028854136 -0.0065956426 -508.10968 0 347100 -508.10968 -508.10968 -1.4362851e-07 1.7623336e-06 2.6662116e-06 -4.8594308e-06 -508.10968 0 347200 -508.10968 -508.10968 8.327247e-09 -1.5257812e-08 3.9098145e-08 1.1414077e-09 -508.10968 0 347269 -508.10968 -508.10968 -6.8795409e-09 -2.2186789e-09 -1.0311011e-08 -8.1089327e-09 -508.10968 0 Loop time of 1.546 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.109352178 -508.109684697 -508.109684697 Force two-norm initial, final = 0.558422 1.27211e-11 Force max component initial, final = 0.493546 8.13514e-12 Final line search alpha, max atom move = 1 8.13514e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3856 | 1.3856 | 1.3856 | 0.0 | 89.62 Neigh | 0.027905 | 0.027905 | 0.027905 | 0.0 | 1.80 Comm | 0.0323 | 0.0323 | 0.0323 | 0.0 | 2.09 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.05 Other | | 0.09922 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37454 ave 37454 max 37454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37454 Ave neighs/atom = 322.879 Neighbor list builds = 35 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 : 347269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347269 -508.04539 -508.04539 -37.556182 -607.73985 160.16799 334.90331 -508.04539 0 347300 -508.04578 -508.04578 -2.6834433 1.0342991 -3.5426194 -5.5420095 -508.04578 0 347400 -508.0458 -508.0458 0.060825793 0.26471389 0.37401816 -0.45625467 -508.0458 0 347500 -508.0458 -508.0458 0.051326392 -0.16214696 0.10985177 0.20627437 -508.0458 0 347600 -508.0458 -508.0458 -0.032002941 -0.055383172 -0.029163468 -0.011462182 -508.0458 0 347700 -508.0458 -508.0458 3.4148991e-05 0.00016557738 -0.00018957684 0.00012644644 -508.0458 0 347800 -508.0458 -508.0458 3.0034944e-08 3.1006168e-07 -1.1749836e-07 -1.0245849e-07 -508.0458 0 347900 -508.0458 -508.0458 -5.6429965e-09 -8.4057348e-09 -1.7472901e-09 -6.7759646e-09 -508.0458 0 347924 -508.0458 -508.0458 -5.7794743e-10 -2.9124786e-09 8.4807731e-10 3.3055894e-10 -508.0458 0 Loop time of 1.5196 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 = -508.04538522 -508.045799264 -508.045799264 Force two-norm initial, final = 0.567918 3.20289e-12 Force max component initial, final = 0.479555 2.29878e-12 Final line search alpha, max atom move = 1 2.29878e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3618 | 1.3618 | 1.3618 | 0.0 | 89.62 Neigh | 0.026507 | 0.026507 | 0.026507 | 0.0 | 1.74 Comm | 0.031616 | 0.031616 | 0.031616 | 0.0 | 2.08 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.05 Other | | 0.09865 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 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 : 347924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347924 -507.96498 -507.96498 63.13349 -480.51077 180.3394 489.57184 -507.96498 0 348000 -507.96582 -507.96582 3.59114 0.18566674 -3.8980127 14.485766 -507.96582 0 348100 -507.96582 -507.96582 -1.1982822 -1.8021472 -1.7506927 -0.042006872 -507.96582 0 348200 -507.96582 -507.96582 -0.51221 -0.34002144 -0.67279607 -0.52381249 -507.96582 0 348300 -507.96582 -507.96582 -0.40317547 1.7353749 -0.64549959 -2.2994017 -507.96582 0 348400 -507.96582 -507.96582 -0.020981433 -0.0091198654 -0.025149243 -0.028675191 -507.96582 0 348500 -507.96582 -507.96582 -0.0032991452 -0.0066970107 -0.0046051916 0.0014047667 -507.96582 0 348600 -507.96582 -507.96582 -4.4681174e-05 -0.00037542381 -0.00017840461 0.0004197849 -507.96582 0 348700 -507.96582 -507.96582 5.7436383e-08 -2.8386496e-07 3.2571094e-07 1.3046317e-07 -507.96582 0 348800 -507.96582 -507.96582 -1.2522231e-09 -5.5480093e-10 -4.5230822e-09 1.3212139e-09 -507.96582 0 348813 -507.96582 -507.96582 -6.5771497e-09 -6.0501219e-09 -9.4664251e-09 -4.2149022e-09 -507.96582 0 Loop time of 2.01453 on 1 procs for 889 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.964978321 -507.965821786 -507.965821786 Force two-norm initial, final = 0.573389 1.02493e-11 Force max component initial, final = 0.386308 7.46937e-12 Final line search alpha, max atom move = 1 7.46937e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8041 | 1.8041 | 1.8041 | 0.0 | 89.55 Neigh | 0.037732 | 0.037732 | 0.037732 | 0.0 | 1.87 Comm | 0.041893 | 0.041893 | 0.041893 | 0.0 | 2.08 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.06 Other | | 0.1294 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37454 ave 37454 max 37454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37454 Ave neighs/atom = 322.879 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348813 -507.88062 -507.88062 220.18343 -245.17374 187.99298 717.73106 -507.88062 0 348900 -507.88246 -507.88246 8.8199324 10.745319 8.0237029 7.6907752 -507.88246 0 349000 -507.88246 -507.88246 -1.4814461 -4.5039855 -1.0796189 1.139266 -507.88246 0 349100 -507.88246 -507.88246 0.31812024 0.113569 1.5100659 -0.66927418 -507.88246 0 349200 -507.88246 -507.88246 -0.0049431731 -0.0057525709 -0.011069936 0.0019929871 -507.88246 0 349300 -507.88246 -507.88246 5.2271173e-05 9.4333732e-05 3.0722202e-05 3.1757583e-05 -507.88246 0 349364 -507.88246 -507.88246 6.7548267e-06 8.3161975e-07 1.933254e-05 1.0032018e-07 -507.88246 0 Loop time of 1.3035 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.880624704 -507.882460164 -507.882460164 Force two-norm initial, final = 0.643677 1.5479e-08 Force max component initial, final = 0.56638 1.52577e-08 Final line search alpha, max atom move = 1 1.52577e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1369 | 1.1369 | 1.1369 | 0.0 | 87.22 Neigh | 0.055291 | 0.055291 | 0.055291 | 0.0 | 4.24 Comm | 0.028293 | 0.028293 | 0.028293 | 0.0 | 2.17 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.05 Other | | 0.08216 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 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 : 349364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349364 -507.80589 -507.80589 255.34822 -122.08453 164.93408 723.19512 -507.80589 0 349400 -507.80766 -507.80766 16.098765 5.5797361 19.264512 23.452048 -507.80766 0 349500 -507.80775 -507.80775 -3.9072075 1.1067898 -7.1711481 -5.6572641 -507.80775 0 349600 -507.80775 -507.80775 0.037270998 0.052758974 -1.7191565 1.7782105 -507.80775 0 349700 -507.80775 -507.80775 -0.31935944 0.40950603 -0.52300103 -0.84458331 -507.80775 0 349800 -507.80775 -507.80775 -0.00044603347 0.0019562261 -0.0040111123 0.00071678578 -507.80775 0 349900 -507.80775 -507.80775 -6.3028659e-07 -1.5768207e-06 3.4999426e-07 -6.6403333e-07 -507.80775 0 350000 -507.80775 -507.80775 -9.229337e-09 -1.1965609e-08 -2.1600221e-09 -1.3562379e-08 -507.80775 0 Loop time of 1.44009 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.805894686 -507.807752064 -507.807752064 Force two-norm initial, final = 0.6209 1.6529e-11 Force max component initial, final = 0.5708 1.07043e-11 Final line search alpha, max atom move = 1 1.07043e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2802 | 1.2802 | 1.2802 | 0.0 | 88.90 Neigh | 0.037864 | 0.037864 | 0.037864 | 0.0 | 2.63 Comm | 0.03065 | 0.03065 | 0.03065 | 0.0 | 2.13 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.05 Other | | 0.09047 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350000 -507.74556 -507.74556 234.22373 -29.146101 134.91155 596.90576 -507.74556 0 350100 -507.74681 -507.74681 10.682139 -2.9316802 10.395013 24.583084 -507.74681 0 350200 -507.74681 -507.74681 -0.04964115 -0.59816803 -0.33971866 0.78896324 -507.74681 0 350300 -507.74681 -507.74681 0.025191805 -0.0074794836 0.010995946 0.072058952 -507.74681 0 350400 -507.74681 -507.74681 5.608926e-05 -8.4269979e-05 0.00017180135 8.0736413e-05 -507.74681 0 350500 -507.74681 -507.74681 4.9436923e-05 2.1175236e-05 6.2300569e-05 6.4834965e-05 -507.74681 0 350600 -507.74681 -507.74681 3.7910899e-08 1.0268069e-08 3.6592348e-08 6.6872278e-08 -507.74681 0 350700 -507.74681 -507.74681 1.7000736e-09 -1.963847e-09 1.3732125e-09 5.6908555e-09 -507.74681 0 350749 -507.74681 -507.74681 -4.5163147e-09 1.0068667e-08 -8.998747e-09 -1.4618864e-08 -507.74681 0 Loop time of 1.66985 on 1 procs for 749 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.745564512 -507.746810133 -507.746810133 Force two-norm initial, final = 0.504998 1.58608e-11 Force max component initial, final = 0.47123 1.15411e-11 Final line search alpha, max atom move = 1 1.15411e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.492 | 1.492 | 1.492 | 0.0 | 89.35 Neigh | 0.036365 | 0.036365 | 0.036365 | 0.0 | 2.18 Comm | 0.034924 | 0.034924 | 0.034924 | 0.0 | 2.09 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.05 Other | | 0.1055 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350749 -507.70228 -507.70228 189.01744 39.626919 95.299671 432.12572 -507.70228 0 350800 -507.70289 -507.70289 4.0181961 26.981144 -5.9230286 -9.0035268 -507.70289 0 350900 -507.70291 -507.70291 6.8395827 8.315313 3.7644805 8.4389547 -507.70291 0 351000 -507.70291 -507.70291 3.7064418 3.6298813 2.8038967 4.6855475 -507.70291 0 351100 -507.70291 -507.70291 0.3928844 0.37758427 0.42803181 0.37303712 -507.70291 0 351200 -507.70291 -507.70291 -0.00078037572 -0.004136452 0.00061837044 0.0011769544 -507.70291 0 351300 -507.70291 -507.70291 -0.00080555593 -0.00061968464 -0.00083337436 -0.00096360879 -507.70291 0 351400 -507.70291 -507.70291 1.130429e-08 2.4343318e-07 -8.3202721e-09 -2.0120004e-07 -507.70291 0 351500 -507.70291 -507.70291 5.0503919e-09 1.1919535e-08 1.5243834e-08 -1.2012194e-08 -507.70291 0 351532 -507.70291 -507.70291 5.7644236e-08 1.8983874e-08 5.8795643e-08 9.5153192e-08 -507.70291 0 Loop time of 1.8124 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 = -507.702282856 -507.702908552 -507.702908552 Force two-norm initial, final = 0.364308 9.29177e-11 Force max component initial, final = 0.341218 7.51378e-11 Final line search alpha, max atom move = 1 7.51378e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6096 | 1.6096 | 1.6096 | 0.0 | 88.81 Neigh | 0.048823 | 0.048823 | 0.048823 | 0.0 | 2.69 Comm | 0.038529 | 0.038529 | 0.038529 | 0.0 | 2.13 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.05 Other | | 0.1143 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 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 : 351532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351532 -507.67692 -507.67692 90.255661 7.616007 40.752271 222.39871 -507.67692 0 351600 -507.67706 -507.67706 30.938981 29.852806 28.689578 34.274559 -507.67706 0 351700 -507.67707 -507.67707 -0.25158456 -1.3618858 -0.029513994 0.63664611 -507.67707 0 351800 -507.67707 -507.67707 0.20960991 0.24637017 0.085263838 0.29719572 -507.67707 0 351900 -507.67707 -507.67707 -0.00011763007 -6.618018e-05 -0.00016565328 -0.00012105673 -507.67707 0 352000 -507.67707 -507.67707 -1.0924222e-07 -1.5538215e-07 -1.6625036e-07 -6.0941535e-09 -507.67707 0 352100 -507.67707 -507.67707 1.3856171e-08 8.4891949e-09 2.0996577e-08 1.208274e-08 -507.67707 0 352123 -507.67707 -507.67707 -9.0711317e-10 -1.4527728e-08 -1.3546846e-09 1.3161073e-08 -507.67707 0 Loop time of 1.3233 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.676923076 -507.677067934 -507.677067934 Force two-norm initial, final = 0.183697 2.4015e-11 Force max component initial, final = 0.175643 1.14745e-11 Final line search alpha, max atom move = 1 1.14745e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1965 | 1.1965 | 1.1965 | 0.0 | 90.42 Neigh | 0.014889 | 0.014889 | 0.014889 | 0.0 | 1.13 Comm | 0.02694 | 0.02694 | 0.02694 | 0.0 | 2.04 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.05 Other | | 0.08409 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352123 -507.66922 -507.66922 -15.708381 -28.564082 -20.403967 1.8429062 -507.66922 0 352200 -507.66925 -507.66925 -1.0532564 1.3358364 -0.55366323 -3.9419422 -507.66925 0 352300 -507.66925 -507.66925 -0.81010158 -0.53157519 1.2357182 -3.1344478 -507.66925 0 352400 -507.66925 -507.66925 -0.53812918 0.68858567 -1.1527751 -1.1501981 -507.66925 0 352500 -507.66925 -507.66925 0.15371782 0.12102646 0.18083635 0.15929064 -507.66925 0 352600 -507.66925 -507.66925 4.1916146e-05 5.3101079e-05 7.7716656e-05 -5.0692974e-06 -507.66925 0 352632 -507.66925 -507.66925 1.2496179e-06 2.0316407e-07 1.1455568e-05 -7.9098787e-06 -507.66925 0 Loop time of 1.15271 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.66921501 -507.669246931 -507.669246931 Force two-norm initial, final = 0.0382889 7.85492e-08 Force max component initial, final = 0.022561 2.4666e-08 Final line search alpha, max atom move = 1 2.4666e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0426 | 1.0426 | 1.0426 | 0.0 | 90.45 Neigh | 0.012337 | 0.012337 | 0.012337 | 0.0 | 1.07 Comm | 0.023259 | 0.023259 | 0.023259 | 0.0 | 2.02 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.05 Other | | 0.07377 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 352632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352632 -507.68025 -507.68025 -122.06872 -61.540635 -82.941235 -221.7243 -507.68025 0 352700 -507.68059 -507.68059 4.2117712 2.3581147 4.9378579 5.339341 -507.68059 0 352800 -507.68059 -507.68059 -0.100866 0.062256508 -0.5404158 0.1755613 -507.68059 0 352900 -507.68059 -507.68059 -0.058367905 -0.050013365 0.0038680957 -0.12895844 -507.68059 0 353000 -507.68059 -507.68059 -0.21751705 0.065928364 -0.47986492 -0.23861459 -507.68059 0 353100 -507.68059 -507.68059 -0.00027465251 -0.00057349736 -0.00030810763 5.7647448e-05 -507.68059 0 353200 -507.68059 -507.68059 -6.9631067e-05 -0.00012337478 -2.8622537e-05 -5.6895881e-05 -507.68059 0 353300 -507.68059 -507.68059 -1.9065207e-07 1.7155809e-06 -1.4538617e-07 -2.142151e-06 -507.68059 0 353400 -507.68059 -507.68059 -2.5350008e-08 -2.1413462e-08 -3.2973754e-08 -2.1662807e-08 -507.68059 0 353500 -507.68059 -507.68059 1.0451288e-09 9.5172803e-10 -9.5385382e-11 2.2790437e-09 -507.68059 0 353528 -507.68059 -507.68059 1.4129886e-09 1.3539396e-09 5.5852668e-09 -2.7002404e-09 -507.68059 0 Loop time of 2.06376 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.680253099 -507.680594327 -507.680594327 Force two-norm initial, final = 0.208757 5.6333e-12 Force max component initial, final = 0.175123 4.41085e-12 Final line search alpha, max atom move = 1 4.41085e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8537 | 1.8537 | 1.8537 | 0.0 | 89.82 Neigh | 0.035346 | 0.035346 | 0.035346 | 0.0 | 1.71 Comm | 0.042268 | 0.042268 | 0.042268 | 0.0 | 2.05 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.05 Other | | 0.1311 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353528 -507.71079 -507.71079 -179.35459 5.7646142 -136.44562 -407.38275 -507.71079 0 353600 -507.71168 -507.71168 29.111078 28.929632 15.016671 43.38693 -507.71168 0 353700 -507.71171 -507.71171 -6.594682 -4.0061135 -0.30887957 -15.469053 -507.71171 0 353800 -507.71172 -507.71172 0.95400894 -1.86831 -2.1677181 6.8980549 -507.71172 0 353900 -507.71172 -507.71172 -0.29277122 -0.15713687 -0.27990834 -0.44126845 -507.71172 0 354000 -507.71172 -507.71172 -0.15203665 -0.16634821 -0.07486589 -0.21489586 -507.71172 0 354100 -507.71172 -507.71172 0.00054347196 0.0025766928 -0.0061625426 0.0052162656 -507.71172 0 354200 -507.71172 -507.71172 3.1253435e-05 3.1978415e-05 8.2832455e-05 -2.1050564e-05 -507.71172 0 354224 -507.71172 -507.71172 4.149461e-05 5.0769741e-05 4.2444982e-05 3.1269108e-05 -507.71172 0 Loop time of 1.71593 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.710793085 -507.711718725 -507.711718725 Force two-norm initial, final = 0.361888 6.28716e-08 Force max component initial, final = 0.321718 4.00861e-08 Final line search alpha, max atom move = 1 4.00861e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3996 | 1.3996 | 1.3996 | 0.0 | 81.56 Neigh | 0.17675 | 0.17675 | 0.17675 | 0.0 | 10.30 Comm | 0.040895 | 0.040895 | 0.040895 | 0.0 | 2.38 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.05 Other | | 0.09768 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 354224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354224 -507.75951 -507.75951 -199.05549 127.76402 -179.24723 -545.68326 -507.75951 0 354300 -507.76103 -507.76103 -40.01141 -33.355205 -66.267123 -20.411902 -507.76103 0 354400 -507.76108 -507.76108 1.3756648 -3.6617273 4.1939828 3.5947388 -507.76108 0 354500 -507.76109 -507.76109 0.451823 2.2621912 0.64778205 -1.5545042 -507.76109 0 354600 -507.76109 -507.76109 -0.28237805 -0.077953234 -0.036670694 -0.73251022 -507.76109 0 354700 -507.76109 -507.76109 -0.05110195 -0.078605452 4.8382894e-05 -0.07474878 -507.76109 0 354800 -507.76109 -507.76109 -0.16765802 -0.13449771 -0.061341482 -0.30713488 -507.76109 0 354900 -507.76109 -507.76109 -0.0069860263 -0.0029537062 -0.0033762983 -0.014628074 -507.76109 0 355000 -507.76109 -507.76109 3.7551676e-06 0.00034034045 -0.00016976177 -0.00015931318 -507.76109 0 355100 -507.76109 -507.76109 7.9002932e-08 1.2036256e-07 -6.416911e-09 1.2306315e-07 -507.76109 0 355150 -507.76109 -507.76109 1.8374229e-07 2.1262674e-07 6.2122291e-08 2.7647784e-07 -507.76109 0 Loop time of 2.28106 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.759505089 -507.76108604 -507.76108604 Force two-norm initial, final = 0.492179 2.82349e-10 Force max component initial, final = 0.430848 2.18292e-10 Final line search alpha, max atom move = 1 2.18292e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9565 | 1.9565 | 1.9565 | 0.0 | 85.77 Neigh | 0.13329 | 0.13329 | 0.13329 | 0.0 | 5.84 Comm | 0.05057 | 0.05057 | 0.05057 | 0.0 | 2.22 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.05 Other | | 0.1393 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 145 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 : 355150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355150 -507.82357 -507.82357 -192.30005 246.0452 -216.54205 -606.40329 -507.82357 0 355200 -507.82528 -507.82528 -19.434278 -65.657115 -46.686279 54.04056 -507.82528 0 355300 -507.82543 -507.82543 3.9683227 2.5929522 4.0713646 5.2406511 -507.82543 0 355400 -507.82543 -507.82543 1.5521769 0.038902342 3.3386737 1.2789547 -507.82543 0 355500 -507.82543 -507.82543 0.69991799 1.4276623 2.1852571 -1.5131654 -507.82543 0 355600 -507.82543 -507.82543 -0.045878146 -0.029019967 -0.065385247 -0.043229223 -507.82543 0 355700 -507.82543 -507.82543 -0.0011406319 -0.0011278243 -0.001891004 -0.00040306751 -507.82543 0 355800 -507.82543 -507.82543 -5.3404546e-06 -8.504382e-06 -1.5062926e-07 -7.3663526e-06 -507.82543 0 355900 -507.82543 -507.82543 9.8282812e-09 8.4113296e-08 1.1241743e-08 -6.5870195e-08 -507.82543 0 356000 -507.82543 -507.82543 -9.3165183e-10 1.740066e-09 -2.9579983e-09 -1.5770232e-09 -507.82543 0 356100 -507.82543 -507.82543 -5.6186317e-09 3.0067386e-11 -9.27122e-09 -7.6147426e-09 -507.82543 0 356106 -507.82543 -507.82543 7.389089e-10 1.1183296e-09 1.4535174e-09 -3.5512022e-10 -507.82543 0 Loop time of 2.21879 on 1 procs for 956 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.823570808 -507.825432859 -507.825432859 Force two-norm initial, final = 0.572895 1.96036e-12 Force max component initial, final = 0.478673 1.14719e-12 Final line search alpha, max atom move = 1 1.14719e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9769 | 1.9769 | 1.9769 | 0.0 | 89.10 Neigh | 0.056815 | 0.056815 | 0.056815 | 0.0 | 2.56 Comm | 0.045952 | 0.045952 | 0.045952 | 0.0 | 2.07 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.05 Other | | 0.1377 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356106 -507.89372 -507.89372 -40.606041 510.8992 -218.65287 -414.06445 -507.89372 0 356200 -507.89462 -507.89462 4.3532893 2.8262537 6.4285875 3.8050268 -507.89462 0 356300 -507.89462 -507.89462 0.76796581 2.7706721 -0.51259539 0.045820755 -507.89462 0 356400 -507.89462 -507.89462 -0.016633088 0.8823353 -1.1589644 0.22672989 -507.89462 0 356500 -507.89462 -507.89462 -0.18057698 0.032406068 -0.5807173 0.0065802909 -507.89462 0 356600 -507.89462 -507.89462 -0.00023835654 -4.357832e-05 0.00019315229 -0.00086464359 -507.89462 0 356700 -507.89462 -507.89462 5.5232888e-06 6.9685596e-06 5.3626254e-06 4.2386815e-06 -507.89462 0 356800 -507.89462 -507.89462 -6.1850468e-08 -5.4189456e-08 -7.4055522e-08 -5.7306426e-08 -507.89462 0 356859 -507.89462 -507.89462 -2.3587687e-08 -3.7566781e-08 -6.4665461e-09 -2.6729735e-08 -507.89462 0 Loop time of 1.69235 on 1 procs for 753 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.893716749 -507.894619804 -507.894619804 Force two-norm initial, final = 0.561313 3.70555e-11 Force max component initial, final = 0.403192 2.96373e-11 Final line search alpha, max atom move = 1 2.96373e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5254 | 1.5254 | 1.5254 | 0.0 | 90.13 Neigh | 0.026427 | 0.026427 | 0.026427 | 0.0 | 1.56 Comm | 0.034442 | 0.034442 | 0.034442 | 0.0 | 2.04 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.06 Other | | 0.105 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356859 -507.95537 -507.95537 77.364798 680.24825 -190.08967 -258.06419 -507.95537 0 356900 -507.95575 -507.95575 -5.43293 20.639985 -19.11421 -17.824565 -507.95575 0 357000 -507.95577 -507.95577 -2.3336575 -1.9488697 1.2572044 -6.3093071 -507.95577 0 357100 -507.95577 -507.95577 -0.81313092 -2.2433517 0.75398866 -0.95002969 -507.95577 0 357200 -507.95577 -507.95577 -1.031056 -0.43393547 -1.7364526 -0.92278008 -507.95577 0 357300 -507.95577 -507.95577 0.0061807771 -0.0049027075 0.024821261 -0.0013762226 -507.95577 0 357400 -507.95577 -507.95577 1.6892123e-05 7.0722136e-05 0.00010491991 -0.00012496568 -507.95577 0 357500 -507.95577 -507.95577 2.6993438e-07 -1.250392e-06 1.197816e-06 8.6237905e-07 -507.95577 0 357600 -507.95577 -507.95577 4.3517116e-08 8.4959913e-08 8.1077307e-08 -3.5485872e-08 -507.95577 0 357649 -507.95577 -507.95577 5.3052331e-09 8.9189052e-09 3.4670469e-09 3.5297471e-09 -507.95577 0 Loop time of 1.81656 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.955368668 -507.955774175 -507.955774175 Force two-norm initial, final = 0.598098 9.93826e-12 Force max component initial, final = 0.53679 7.03587e-12 Final line search alpha, max atom move = 1 7.03587e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6262 | 1.6262 | 1.6262 | 0.0 | 89.52 Neigh | 0.038898 | 0.038898 | 0.038898 | 0.0 | 2.14 Comm | 0.037314 | 0.037314 | 0.037314 | 0.0 | 2.05 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.05 Other | | 0.113 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357649 -508.00236 -508.00236 106.55714 695.64746 -152.90189 -223.07416 -508.00236 0 357700 -508.00267 -508.00267 -0.22404457 -1.2171593 -4.8774033 5.4224289 -508.00267 0 357800 -508.00268 -508.00268 0.97531977 2.1822653 0.75157691 -0.0078829055 -508.00268 0 357900 -508.00268 -508.00268 -2.0251744 -0.11102532 -2.6149949 -3.3495029 -508.00268 0 358000 -508.00268 -508.00268 0.30347736 0.34142133 0.16742136 0.4015894 -508.00268 0 358100 -508.00268 -508.00268 0.00033228537 0.002074682 0.00030724082 -0.0013850667 -508.00268 0 358200 -508.00268 -508.00268 4.9921203e-05 0.00012661721 5.1284008e-05 -2.8137613e-05 -508.00268 0 358300 -508.00268 -508.00268 6.5367679e-09 -6.4175431e-08 5.9143993e-08 2.4641742e-08 -508.00268 0 358400 -508.00268 -508.00268 9.5149894e-10 1.596053e-09 -2.2194893e-09 3.4779331e-09 -508.00268 0 358500 -508.00268 -508.00268 1.1421251e-09 -4.7204618e-10 4.3976902e-09 -4.9926867e-10 -508.00268 0 358505 -508.00268 -508.00268 -1.3038146e-09 -5.1137543e-09 1.6351957e-09 -4.3288531e-10 -508.00268 0 Loop time of 1.90461 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.002359425 -508.002681387 -508.002681387 Force two-norm initial, final = 0.59196 4.43438e-12 Force max component initial, final = 0.548941 4.03413e-12 Final line search alpha, max atom move = 1 4.03413e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7156 | 1.7156 | 1.7156 | 0.0 | 90.08 Neigh | 0.031124 | 0.031124 | 0.031124 | 0.0 | 1.63 Comm | 0.038623 | 0.038623 | 0.038623 | 0.0 | 2.03 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.05 Other | | 0.118 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 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 : 358505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358505 -508.03385 -508.03385 112.50582 647.3181 -117.22268 -192.57795 -508.03385 0 358600 -508.03412 -508.03412 -0.93764033 -0.92712524 -0.80487878 -1.080917 -508.03412 0 358700 -508.03412 -508.03412 -0.051196566 -0.10182102 0.023637081 -0.075405756 -508.03412 0 358800 -508.03412 -508.03412 -0.012327882 -0.0053033747 -0.026208427 -0.0054718453 -508.03412 0 358900 -508.03412 -508.03412 -5.0233188e-08 8.0030294e-07 3.0535681e-08 -9.8153819e-07 -508.03412 0 359000 -508.03412 -508.03412 -1.2024986e-08 1.533064e-08 -8.6520387e-08 3.5114787e-08 -508.03412 0 359023 -508.03412 -508.03412 -1.3460655e-08 -1.3754119e-08 -1.0153868e-08 -1.6473978e-08 -508.03412 0 Loop time of 1.16067 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.033851864 -508.034119539 -508.034119539 Force two-norm initial, final = 0.543406 1.94047e-11 Force max component initial, final = 0.510811 1.30019e-11 Final line search alpha, max atom move = 1 1.30019e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0508 | 1.0508 | 1.0508 | 0.0 | 90.53 Neigh | 0.013059 | 0.013059 | 0.013059 | 0.0 | 1.13 Comm | 0.023528 | 0.023528 | 0.023528 | 0.0 | 2.03 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.05 Other | | 0.07257 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359023 -508.05012 -508.05012 123.77191 568.66292 -91.787999 -105.55919 -508.05012 0 359100 -508.05025 -508.05025 1.2041412 -3.2791222 -1.8853706 8.7769166 -508.05025 0 359200 -508.05025 -508.05025 0.28984981 -1.9967379 0.11561981 2.7506675 -508.05025 0 359300 -508.05025 -508.05025 -0.64876452 0.15462237 -0.58719554 -1.5137204 -508.05025 0 359400 -508.05025 -508.05025 -0.29023249 -1.5795911 0.84456408 -0.13567049 -508.05025 0 359500 -508.05025 -508.05025 -0.025759969 -0.096646394 -0.04452038 0.063886867 -508.05025 0 359600 -508.05025 -508.05025 -0.0094786691 -0.031842044 0.056015112 -0.052609076 -508.05025 0 359700 -508.05025 -508.05025 -0.00090966392 -0.0083862914 -0.00027708575 0.0059343854 -508.05025 0 359800 -508.05025 -508.05025 4.0096099e-07 1.2428207e-06 -1.9843348e-07 1.5849577e-07 -508.05025 0 359900 -508.05025 -508.05025 -6.0813269e-09 7.1576886e-10 -1.2143719e-08 -6.8160307e-09 -508.05025 0 360000 -508.05025 -508.05025 -1.0429316e-09 -8.878708e-10 -2.4584822e-10 -1.9950759e-09 -508.05025 0 360041 -508.05025 -508.05025 7.3024622e-09 9.3604805e-09 3.3323763e-09 9.2145299e-09 -508.05025 0 Loop time of 2.32248 on 1 procs for 1018 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.050124581 -508.05025075 -508.05025075 Force two-norm initial, final = 0.463148 1.07555e-11 Force max component initial, final = 0.44875 7.38517e-12 Final line search alpha, max atom move = 1 7.38517e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.094 | 2.094 | 2.094 | 0.0 | 90.16 Neigh | 0.033718 | 0.033718 | 0.033718 | 0.0 | 1.45 Comm | 0.047175 | 0.047175 | 0.047175 | 0.0 | 2.03 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.05 Other | | 0.1462 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37146 ave 37146 max 37146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37146 Ave neighs/atom = 320.224 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360041 -508.05054 -508.05054 132.25506 425.32464 -79.05049 50.491029 -508.05054 0 360100 -508.0506 -508.0506 0.15716956 1.3393109 1.6304132 -2.4982154 -508.0506 0 360200 -508.0506 -508.0506 0.84915404 0.11890031 0.79987003 1.6286918 -508.0506 0 360300 -508.0506 -508.0506 -0.22506522 -0.26527317 -0.54474385 0.13482136 -508.0506 0 360400 -508.0506 -508.0506 0.034165895 -0.30450057 0.33173719 0.07526107 -508.0506 0 360500 -508.0506 -508.0506 -1.0800621e-05 -6.1749146e-05 7.6113263e-05 -4.6765979e-05 -508.0506 0 360600 -508.0506 -508.0506 -2.1771184e-06 -3.2304731e-06 2.9034632e-05 -3.2335514e-05 -508.0506 0 360700 -508.0506 -508.0506 1.750103e-07 1.9479695e-07 1.1508869e-07 2.1514526e-07 -508.0506 0 360751 -508.0506 -508.0506 -4.2849316e-09 -4.5642734e-09 -2.7904209e-09 -5.5001005e-09 -508.0506 0 Loop time of 1.58762 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.050536795 -508.050596259 -508.050596259 Force two-norm initial, final = 0.344432 7.39863e-12 Force max component initial, final = 0.335652 4.34087e-12 Final line search alpha, max atom move = 1 4.34087e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4354 | 1.4354 | 1.4354 | 0.0 | 90.41 Neigh | 0.019598 | 0.019598 | 0.019598 | 0.0 | 1.23 Comm | 0.03212 | 0.03212 | 0.03212 | 0.0 | 2.02 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.06 Other | | 0.09942 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37142 ave 37142 max 37142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37142 Ave neighs/atom = 320.19 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 : 360751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360751 -508.03408 -508.03408 120.55671 204.11897 -87.240939 244.79209 -508.03408 0 360800 -508.03444 -508.03444 -8.2369201 -10.891497 -1.7530804 -12.066183 -508.03444 0 360900 -508.03445 -508.03445 -2.559619 -0.37214693 -3.5312918 -3.7754181 -508.03445 0 361000 -508.03445 -508.03445 5.2047014 3.7075295 6.6584212 5.2481536 -508.03445 0 361100 -508.03446 -508.03446 -1.2841543 0.62119221 -2.0076458 -2.4660093 -508.03446 0 361200 -508.03446 -508.03446 0.0082570187 0.2959552 -0.063732596 -0.20745155 -508.03446 0 361300 -508.03446 -508.03446 0.052312926 0.034301706 0.060473403 0.062163668 -508.03446 0 361400 -508.03446 -508.03446 -0.0034842746 -0.010341087 0.012267168 -0.012378905 -508.03446 0 361488 -508.03446 -508.03446 -1.2086918e-05 -3.5257421e-05 -3.1719073e-05 3.0715739e-05 -508.03446 0 Loop time of 1.66776 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.034082686 -508.034455563 -508.034455563 Force two-norm initial, final = 0.271893 8.07344e-07 Force max component initial, final = 0.193198 1.52099e-07 Final line search alpha, max atom move = 1 1.52099e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5033 | 1.5033 | 1.5033 | 0.0 | 90.14 Neigh | 0.02454 | 0.02454 | 0.02454 | 0.0 | 1.47 Comm | 0.033986 | 0.033986 | 0.033986 | 0.0 | 2.04 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.06 Other | | 0.1048 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37142 ave 37142 max 37142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37142 Ave neighs/atom = 320.19 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 : 361488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361488 -508.0008 -508.0008 105.73337 -13.991572 -103.18746 434.37914 -508.0008 0 361500 -508.00162 -508.00162 40.573949 79.064295 186.80294 -144.14539 -508.00162 0 361600 -508.00181 -508.00181 0.040063264 -0.6703726 0.0076618922 0.7829005 -508.00181 0 361700 -508.00181 -508.00181 1.1391809 1.3246544 1.1172411 0.9756473 -508.00181 0 361800 -508.00181 -508.00181 0.13392979 -0.23121256 -0.18737731 0.82037923 -508.00181 0 361900 -508.00181 -508.00181 -0.16778917 -0.76750577 -0.41254187 0.67668014 -508.00181 0 361973 -508.00181 -508.00181 0.09677393 0.084923098 0.068739008 0.13665968 -508.00181 0 Loop time of 1.13403 on 1 procs for 485 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.000796439 -508.001808891 -508.001808891 Force two-norm initial, final = 0.375216 0.000182121 Force max component initial, final = 0.34287 0.000107864 Final line search alpha, max atom move = 1 0.000107864 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 89.08 Neigh | 0.028442 | 0.028442 | 0.028442 | 0.0 | 2.51 Comm | 0.023627 | 0.023627 | 0.023627 | 0.0 | 2.08 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.05 Other | | 0.07104 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37166 ave 37166 max 37166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37166 Ave neighs/atom = 320.397 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361973 -507.95171 -507.95171 81.879475 -202.10222 -103.25763 550.99827 -507.95171 0 362000 -507.95301 -507.95301 -14.10924 18.39707 -90.318276 29.593486 -507.95301 0 362100 -507.95317 -507.95317 4.4454891 5.3569979 7.5410151 0.43845415 -507.95317 0 362200 -507.95317 -507.95317 -0.45438881 -0.39698975 -0.70861767 -0.25755901 -507.95317 0 362300 -507.95317 -507.95317 -0.030493506 0.064015776 0.043330826 -0.19882712 -507.95317 0 362400 -507.95317 -507.95317 -0.021489286 -0.035456642 0.053505721 -0.082516939 -507.95317 0 362500 -507.95317 -507.95317 -0.0056698931 0.0026795672 -0.022188621 0.002499374 -507.95317 0 362504 -507.95317 -507.95317 0.025705251 0.026237596 0.023778204 0.027099953 -507.95317 0 Loop time of 1.23205 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.951707659 -507.95316907 -507.95316907 Force two-norm initial, final = 0.495975 3.6454e-05 Force max component initial, final = 0.434988 2.13919e-05 Final line search alpha, max atom move = 1 2.13919e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1044 | 1.1044 | 1.1044 | 0.0 | 89.64 Neigh | 0.024833 | 0.024833 | 0.024833 | 0.0 | 2.02 Comm | 0.024995 | 0.024995 | 0.024995 | 0.0 | 2.03 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.05 Other | | 0.077 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37170 ave 37170 max 37170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37170 Ave neighs/atom = 320.431 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 : 362504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362504 -507.88697 -507.88697 32.275464 -367.32905 -98.594505 562.74995 -507.88697 0 362600 -507.88839 -507.88839 -6.2858077 1.1133205 4.6512475 -24.621991 -507.88839 0 362700 -507.8884 -507.8884 -0.02090842 -0.067873001 -0.21944482 0.22459257 -507.8884 0 362789 -507.8884 -507.8884 -0.13465889 -0.020789338 -0.10669279 -0.27649455 -507.8884 0 Loop time of 0.699639 on 1 procs for 285 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.886967655 -507.8883957 -507.8883957 Force two-norm initial, final = 0.559446 0.000241127 Force max component initial, final = 0.444331 0.000218281 Final line search alpha, max atom move = 1 0.000218281 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59635 | 0.59635 | 0.59635 | 0.0 | 85.24 Neigh | 0.045341 | 0.045341 | 0.045341 | 0.0 | 6.48 Comm | 0.01565 | 0.01565 | 0.01565 | 0.0 | 2.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.05 Other | | 0.04192 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362789 -507.80645 -507.80645 -25.306151 -513.45818 -97.344133 534.88386 -507.80645 0 362800 -507.80751 -507.80751 276.21295 282.50833 285.59667 260.53384 -507.80751 0 362900 -507.80773 -507.80773 -2.94353 -2.7934122 -3.8775539 -2.1596239 -507.80773 0 363000 -507.80774 -507.80774 0.0023682145 0.089963683 0.12687152 -0.20973056 -507.80774 0 363100 -507.80774 -507.80774 0.6011797 0.49296603 0.14211165 1.1684614 -507.80774 0 363200 -507.80774 -507.80774 -0.0092870279 -0.01412287 -0.022897957 0.0091597438 -507.80774 0 363245 -507.80774 -507.80774 -0.00025318006 0.0037387947 -0.0033830442 -0.0011152907 -507.80774 0 Loop time of 1.07119 on 1 procs for 456 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.806451047 -507.807736909 -507.807736909 Force two-norm initial, final = 0.610082 4.12334e-06 Force max component initial, final = 0.422374 2.95321e-06 Final line search alpha, max atom move = 1 2.95321e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93849 | 0.93849 | 0.93849 | 0.0 | 87.61 Neigh | 0.044188 | 0.044188 | 0.044188 | 0.0 | 4.13 Comm | 0.022599 | 0.022599 | 0.022599 | 0.0 | 2.11 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.05 Other | | 0.06523 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363245 -507.71279 -507.71279 -34.233985 -595.55974 -91.006837 583.86462 -507.71279 0 363300 -507.71432 -507.71432 -13.967143 -29.920863 -1.9061127 -10.074454 -507.71432 0 363400 -507.71438 -507.71438 0.37379533 0.020920613 -0.62196308 1.7224285 -507.71438 0 363500 -507.71438 -507.71438 -0.009145228 -0.74217338 -0.26538896 0.98012665 -507.71438 0 363600 -507.71438 -507.71438 -0.63843314 -0.61758876 -0.70088276 -0.59682788 -507.71438 0 363700 -507.71438 -507.71438 -0.04618345 -0.073856572 -0.032132827 -0.03256095 -507.71438 0 363800 -507.71438 -507.71438 -0.00033488211 -0.0011094534 -0.00017308651 0.00027789358 -507.71438 0 363896 -507.71438 -507.71438 -2.9911028e-07 -1.0412935e-07 1.6811444e-07 -9.6131593e-07 -507.71438 0 Loop time of 1.50303 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.712791525 -507.71438042 -507.71438042 Force two-norm initial, final = 0.683625 1.7118e-09 Force max component initial, final = 0.470319 7.59026e-10 Final line search alpha, max atom move = 1 7.59026e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3478 | 1.3478 | 1.3478 | 0.0 | 89.67 Neigh | 0.028678 | 0.028678 | 0.028678 | 0.0 | 1.91 Comm | 0.030887 | 0.030887 | 0.030887 | 0.0 | 2.05 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.05 Other | | 0.09467 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363896 -507.61425 -507.61425 27.745214 -572.99901 -85.557835 741.79248 -507.61425 0 363900 -507.61607 -507.61607 -126.25123 66.277351 -402.59823 -42.4328 -507.61607 0 364000 -507.61691 -507.61691 -9.67017 -5.5199531 -16.128103 -7.3624541 -507.61691 0 364100 -507.61691 -507.61691 -1.4564638 0.45748458 -1.1726832 -3.6541927 -507.61691 0 364200 -507.61691 -507.61691 0.11374411 -0.17119574 0.51339271 -0.00096464979 -507.61691 0 364300 -507.61691 -507.61691 0.065514493 0.021189565 0.062900742 0.11245317 -507.61691 0 364400 -507.61691 -507.61691 -1.510074e-05 -3.3734732e-06 -2.1294743e-05 -2.0634003e-05 -507.61691 0 364500 -507.61691 -507.61691 2.3658855e-07 1.9930575e-07 2.6993645e-07 2.4052344e-07 -507.61691 0 364600 -507.61691 -507.61691 -4.0881528e-08 -1.1548347e-07 -1.8115175e-08 1.0954059e-08 -507.61691 0 364625 -507.61691 -507.61691 2.8931957e-09 4.4816194e-09 -5.8447693e-10 4.7824447e-09 -507.61691 0 Loop time of 1.63032 on 1 procs for 729 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.614247522 -507.616913768 -507.616913768 Force two-norm initial, final = 0.773195 5.86223e-12 Force max component initial, final = 0.58585 3.77653e-12 Final line search alpha, max atom move = 1 3.77653e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 89.58 Neigh | 0.034811 | 0.034811 | 0.034811 | 0.0 | 2.14 Comm | 0.033213 | 0.033213 | 0.033213 | 0.0 | 2.04 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.06 Other | | 0.1008 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364625 -507.52222 -507.52222 37.160379 -558.29692 -104.65975 774.43781 -507.52222 0 364700 -507.52514 -507.52514 38.917429 9.5188571 87.72701 19.506421 -507.52514 0 364800 -507.52517 -507.52517 -1.8695549 -2.2492117 -1.3863867 -1.9730662 -507.52517 0 364900 -507.52517 -507.52517 -0.39095732 -0.7455051 -0.12232973 -0.30503714 -507.52517 0 365000 -507.52517 -507.52517 0.00096937275 -0.0044321988 0.009550358 -0.002210041 -507.52517 0 365100 -507.52517 -507.52517 -2.8118359e-06 -7.7813395e-06 -3.75104e-08 -6.166579e-07 -507.52517 0 365200 -507.52517 -507.52517 5.9242269e-09 -2.4980831e-08 2.2255597e-08 2.0497914e-08 -507.52517 0 365300 -507.52517 -507.52517 6.2260138e-08 -2.7407818e-08 1.8216885e-07 3.2019388e-08 -507.52517 0 365381 -507.52517 -507.52517 1.349092e-08 9.7629171e-09 1.0823603e-08 1.9886239e-08 -507.52517 0 Loop time of 1.74824 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.52221781 -507.52516772 -507.52516772 Force two-norm initial, final = 0.791141 2.06864e-11 Force max component initial, final = 0.611746 1.57067e-11 Final line search alpha, max atom move = 1 1.57067e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5504 | 1.5504 | 1.5504 | 0.0 | 88.69 Neigh | 0.051734 | 0.051734 | 0.051734 | 0.0 | 2.96 Comm | 0.036506 | 0.036506 | 0.036506 | 0.0 | 2.09 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.05 Other | | 0.1085 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365381 -507.44015 -507.44015 -11.998635 -548.95256 -127.20327 640.15992 -507.44015 0 365400 -507.44202 -507.44202 -24.634132 -56.447018 -33.976961 16.521582 -507.44202 0 365500 -507.44225 -507.44225 -0.47915426 -1.6994179 1.5016877 -1.2397326 -507.44225 0 365600 -507.44225 -507.44225 0.039761325 0.00022406107 0.037777662 0.081282253 -507.44225 0 365700 -507.44225 -507.44225 0.0088694203 0.022548184 0.019367432 -0.015307356 -507.44225 0 365800 -507.44225 -507.44225 7.6941567e-07 -3.1182072e-06 5.1105475e-07 4.9153994e-06 -507.44225 0 365900 -507.44225 -507.44225 1.2157616e-08 2.6146206e-08 7.4591756e-09 2.8674667e-09 -507.44225 0 365955 -507.44225 -507.44225 8.6634791e-10 6.9185792e-10 2.9205423e-09 -1.0133564e-09 -507.44225 0 Loop time of 1.2868 on 1 procs for 574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.440148115 -507.442252038 -507.442252038 Force two-norm initial, final = 0.70065 3.09699e-12 Force max component initial, final = 0.505785 2.30773e-12 Final line search alpha, max atom move = 1 2.30773e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1554 | 1.1554 | 1.1554 | 0.0 | 89.79 Neigh | 0.02396 | 0.02396 | 0.02396 | 0.0 | 1.86 Comm | 0.026368 | 0.026368 | 0.026368 | 0.0 | 2.05 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.05 Other | | 0.08022 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 365955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365955 -507.36876 -507.36876 -15.14036 -438.7193 -124.35921 517.65743 -507.36876 0 366000 -507.37012 -507.37012 -16.011209 19.409916 -46.628195 -20.815349 -507.37012 0 366100 -507.37018 -507.37018 3.769159 4.7939239 3.6729357 2.8406173 -507.37018 0 366200 -507.37018 -507.37018 -3.1682565 -4.0008764 -3.5899682 -1.913925 -507.37018 0 366300 -507.37018 -507.37018 0.83922338 0.083773212 0.26289792 2.170999 -507.37018 0 366400 -507.37018 -507.37018 -0.017594676 -0.096741459 0.023847428 0.020110002 -507.37018 0 366500 -507.37018 -507.37018 -0.039951231 -0.057106028 -0.068204722 0.0054570577 -507.37018 0 366600 -507.37018 -507.37018 -0.0073207117 -0.0014907932 -0.018807701 -0.0016636412 -507.37018 0 366700 -507.37018 -507.37018 -7.7051155e-05 0.00046510287 -0.0010591063 0.00036284993 -507.37018 0 366800 -507.37018 -507.37018 2.8320146e-08 3.3488381e-08 3.5717208e-08 1.575485e-08 -507.37018 0 366900 -507.37018 -507.37018 1.7685247e-09 2.5653129e-09 1.7822982e-09 9.5796305e-10 -507.37018 0 366985 -507.37018 -507.37018 -3.331714e-09 -4.9882966e-09 -5.23781e-09 2.3096449e-10 -507.37018 0 Loop time of 2.40907 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.368762029 -507.370178099 -507.370178099 Force two-norm initial, final = 0.567963 5.98657e-12 Force max component initial, final = 0.409064 4.13944e-12 Final line search alpha, max atom move = 1 4.13944e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1409 | 2.1409 | 2.1409 | 0.0 | 88.87 Neigh | 0.064744 | 0.064744 | 0.064744 | 0.0 | 2.69 Comm | 0.050539 | 0.050539 | 0.050539 | 0.0 | 2.10 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.05 Other | | 0.1513 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366985 -507.311 -507.311 14.335456 -269.93886 -105.34656 418.29178 -507.311 0 367000 -507.31179 -507.31179 -14.586858 -14.606143 -77.684726 48.530294 -507.31179 0 367100 -507.31191 -507.31191 -2.0412707 -1.5441357 -1.2498602 -3.3298164 -507.31191 0 367200 -507.31191 -507.31191 0.058039931 0.057236457 0.069206998 0.047676339 -507.31191 0 367300 -507.31191 -507.31191 -0.010914121 -0.0077096368 -0.015002079 -0.010030648 -507.31191 0 367400 -507.31191 -507.31191 -2.1758901e-08 1.2315017e-06 -1.2645935e-06 -3.2184885e-08 -507.31191 0 367500 -507.31191 -507.31191 -6.5795746e-09 -5.6484425e-09 -7.8463333e-09 -6.2439478e-09 -507.31191 0 367505 -507.31191 -507.31191 2.7814738e-09 3.7829794e-09 5.0236428e-09 -4.6220082e-10 -507.31191 0 Loop time of 1.2074 on 1 procs for 520 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.311002445 -507.31190713 -507.31190713 Force two-norm initial, final = 0.421733 6.15981e-12 Force max component initial, final = 0.330589 3.97081e-12 Final line search alpha, max atom move = 1 3.97081e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0684 | 1.0684 | 1.0684 | 0.0 | 88.49 Neigh | 0.037796 | 0.037796 | 0.037796 | 0.0 | 3.13 Comm | 0.025361 | 0.025361 | 0.025361 | 0.0 | 2.10 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.05 Other | | 0.07505 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 367505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367505 -507.2696 -507.2696 53.727423 -93.717636 -74.42209 329.32199 -507.2696 0 367600 -507.27011 -507.27011 1.0411356 1.3540756 -0.08301807 1.8523492 -507.27011 0 367700 -507.27011 -507.27011 0.65031734 -0.55995864 1.8128883 0.69802239 -507.27011 0 367800 -507.27011 -507.27011 0.076706887 0.18251259 0.051891991 -0.0042839171 -507.27011 0 367900 -507.27011 -507.27011 0.0019152713 0.0012612228 0.0028809234 0.0016036677 -507.27011 0 368000 -507.27011 -507.27011 8.1347891e-05 2.4221819e-05 0.00013830741 8.1514442e-05 -507.27011 0 368100 -507.27011 -507.27011 3.5033354e-08 5.7005773e-08 -3.2952848e-10 4.8423818e-08 -507.27011 0 368200 -507.27011 -507.27011 5.0483331e-09 9.3056995e-09 -1.4748129e-09 7.3141127e-09 -507.27011 0 368280 -507.27011 -507.27011 2.6167227e-09 3.6397911e-09 2.5428813e-09 1.6674956e-09 -507.27011 0 Loop time of 1.74537 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.269595584 -507.270105935 -507.270105935 Force two-norm initial, final = 0.292061 4.44155e-12 Force max component initial, final = 0.260309 2.87742e-12 Final line search alpha, max atom move = 1 2.87742e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5631 | 1.5631 | 1.5631 | 0.0 | 89.56 Neigh | 0.03497 | 0.03497 | 0.03497 | 0.0 | 2.00 Comm | 0.036608 | 0.036608 | 0.036608 | 0.0 | 2.10 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.05 Other | | 0.1096 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368280 -507.24563 -507.24563 61.621684 4.1921916 -38.686081 219.35894 -507.24563 0 368300 -507.24579 -507.24579 -8.277611 -14.227814 -2.3509107 -8.2541083 -507.24579 0 368400 -507.24582 -507.24582 1.8168269 2.0825641 1.2634175 2.104499 -507.24582 0 368500 -507.24582 -507.24582 0.0082490335 0.060418336 0.035410978 -0.071082213 -507.24582 0 368600 -507.24582 -507.24582 -0.049239523 -0.021387461 -0.040530341 -0.085800766 -507.24582 0 368700 -507.24582 -507.24582 0.00012430005 -0.00015349599 -0.00016060796 0.00068700411 -507.24582 0 368800 -507.24582 -507.24582 -1.4676766e-08 -3.7353031e-08 3.5068771e-08 -4.1746038e-08 -507.24582 0 368900 -507.24582 -507.24582 -4.2782642e-08 -5.3716651e-08 -2.4154159e-08 -5.0477115e-08 -507.24582 0 369000 -507.24582 -507.24582 -6.6998641e-09 -9.4606846e-10 -1.7339754e-08 -1.8137694e-09 -507.24582 0 369047 -507.24582 -507.24582 3.1463459e-09 3.4433992e-09 -4.5607712e-10 6.4517157e-09 -507.24582 0 Loop time of 1.71324 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.245631177 -507.24581995 -507.24581995 Force two-norm initial, final = 0.183822 6.32064e-12 Force max component initial, final = 0.173414 5.10052e-12 Final line search alpha, max atom move = 1 5.10052e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5428 | 1.5428 | 1.5428 | 0.0 | 90.05 Neigh | 0.026278 | 0.026278 | 0.026278 | 0.0 | 1.53 Comm | 0.035002 | 0.035002 | 0.035002 | 0.0 | 2.04 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.06 Other | | 0.108 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369047 -507.23845 -507.23845 42.100465 42.215831 -3.4011821 87.486746 -507.23845 0 369100 -507.23847 -507.23847 -0.81098543 4.1537136 0.4165751 -7.003245 -507.23847 0 369200 -507.23847 -507.23847 0.017338823 0.34993852 0.094161133 -0.39208318 -507.23847 0 369300 -507.23847 -507.23847 0.49587308 1.0392918 0.53363067 -0.085303245 -507.23847 0 369400 -507.23847 -507.23847 0.0046462418 -0.4384609 0.57148956 -0.11908993 -507.23847 0 369500 -507.23847 -507.23847 -0.00020075902 0.0031658042 -0.0025200566 -0.0012480247 -507.23847 0 369600 -507.23847 -507.23847 -4.066586e-06 -7.1207039e-05 -3.753957e-05 9.6546851e-05 -507.23847 0 369700 -507.23847 -507.23847 -4.4524945e-07 3.3323758e-07 -1.05084e-06 -6.1814595e-07 -507.23847 0 369800 -507.23847 -507.23847 -3.7239308e-09 9.2798525e-09 -1.0427561e-08 -1.0024084e-08 -507.23847 0 369805 -507.23847 -507.23847 3.2250498e-08 1.0468751e-07 9.1970954e-09 -1.7133114e-08 -507.23847 0 Loop time of 1.70321 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.23845085 -507.238470774 -507.238470774 Force two-norm initial, final = 0.0781318 8.60554e-11 Force max component initial, final = 0.06917 8.27716e-11 Final line search alpha, max atom move = 1 8.27716e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.554 | 1.554 | 1.554 | 0.0 | 91.24 Neigh | 0.004025 | 0.004025 | 0.004025 | 0.0 | 0.24 Comm | 0.034158 | 0.034158 | 0.034158 | 0.0 | 2.01 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.05 Other | | 0.1099 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 369805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369805 -507.24863 -507.24863 15.847871 75.549348 28.754739 -56.760473 -507.24863 0 369900 -507.2487 -507.2487 -0.87866397 2.3921259 -1.9413615 -3.0867563 -507.2487 0 370000 -507.2487 -507.2487 0.85996304 1.427051 1.5854792 -0.43264107 -507.2487 0 370100 -507.2487 -507.2487 -0.95924798 -1.7811916 -0.18406582 -0.91248653 -507.2487 0 370200 -507.2487 -507.2487 0.0094757128 -0.68986607 0.37532106 0.34297214 -507.2487 0 370300 -507.2487 -507.2487 -0.00041478251 -0.018683687 0.01184028 0.0055990596 -507.2487 0 370400 -507.2487 -507.2487 0.0029080442 0.0041983011 0.0026664166 0.0018594151 -507.2487 0 370500 -507.2487 -507.2487 -0.0029271286 -0.0014531547 -0.0037487752 -0.0035794559 -507.2487 0 370600 -507.2487 -507.2487 -4.1400405e-08 -3.1960207e-07 4.9074337e-08 1.4632652e-07 -507.2487 0 370700 -507.2487 -507.2487 1.5477209e-09 3.1225556e-08 5.1443017e-09 -3.1726695e-08 -507.2487 0 370750 -507.2487 -507.2487 -5.1423575e-09 -4.8558471e-09 -5.5445551e-09 -5.0266704e-09 -507.2487 0 Loop time of 2.13241 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.248626933 -507.248700175 -507.248700175 Force two-norm initial, final = 0.0878285 7.61705e-12 Force max component initial, final = 0.0597346 4.38383e-12 Final line search alpha, max atom move = 1 4.38383e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9401 | 1.9401 | 1.9401 | 0.0 | 90.98 Neigh | 0.010223 | 0.010223 | 0.010223 | 0.0 | 0.48 Comm | 0.042986 | 0.042986 | 0.042986 | 0.0 | 2.02 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.05 Other | | 0.1377 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370750 -507.27813 -507.27813 -1.7130312 140.67223 56.345569 -202.15689 -507.27813 0 370800 -507.27848 -507.27848 -3.3042211 -11.898592 -5.2113793 7.197308 -507.27848 0 370900 -507.27849 -507.27849 0.34999136 -0.081340381 -0.39185989 1.5231744 -507.27849 0 371000 -507.27849 -507.27849 -0.45451069 -0.2686697 0.056873869 -1.1517362 -507.27849 0 371049 -507.27849 -507.27849 0.01580465 -0.0019383127 0.16449649 -0.11514423 -507.27849 0 Loop time of 0.705882 on 1 procs for 299 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 = -507.278134963 -507.278489023 -507.278489023 Force two-norm initial, final = 0.215574 0.000204138 Force max component initial, final = 0.159835 0.000130048 Final line search alpha, max atom move = 1 0.000130048 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62565 | 0.62565 | 0.62565 | 0.0 | 88.63 Neigh | 0.019908 | 0.019908 | 0.019908 | 0.0 | 2.82 Comm | 0.015008 | 0.015008 | 0.015008 | 0.0 | 2.13 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.05 Other | | 0.04486 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 21 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371049 -507.32739 -507.32739 14.188326 285.43051 79.504429 -322.36996 -507.32739 0 371100 -507.32811 -507.32811 26.76614 -6.0923553 40.954562 45.436213 -507.32811 0 371200 -507.32816 -507.32816 13.283566 5.0306064 16.243058 18.577034 -507.32816 0 371300 -507.32816 -507.32816 2.3461164 2.0515038 4.3941234 0.59272211 -507.32816 0 371400 -507.32816 -507.32816 -0.15287925 0.21149251 -0.32162051 -0.34850976 -507.32816 0 371500 -507.32816 -507.32816 0.2378651 0.23222631 0.31726571 0.16410327 -507.32816 0 371600 -507.32816 -507.32816 -9.164472e-05 0.0002927311 0.00025491197 -0.00082257723 -507.32816 0 371700 -507.32816 -507.32816 -0.00033878452 -0.00013543682 -0.00080391895 -7.6997802e-05 -507.32816 0 371800 -507.32816 -507.32816 -2.6182627e-09 -2.2749972e-07 -1.2547077e-07 3.4511569e-07 -507.32816 0 371900 -507.32816 -507.32816 -7.3687229e-09 -1.4164179e-08 5.515591e-10 -8.4935491e-09 -507.32816 0 371973 -507.32816 -507.32816 -3.3848833e-09 -2.9970446e-09 -7.2395705e-09 8.1965297e-11 -507.32816 0 Loop time of 2.17547 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 = -507.327391624 -507.328160777 -507.328160777 Force two-norm initial, final = 0.365057 6.48752e-12 Force max component initial, final = 0.254856 5.72279e-12 Final line search alpha, max atom move = 1 5.72279e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8565 | 1.8565 | 1.8565 | 0.0 | 85.34 Neigh | 0.13621 | 0.13621 | 0.13621 | 0.0 | 6.26 Comm | 0.049116 | 0.049116 | 0.049116 | 0.0 | 2.26 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.05 Other | | 0.1323 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 371973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371973 -507.39468 -507.39468 35.18417 439.28167 95.919565 -429.64873 -507.39468 0 372000 -507.39586 -507.39586 -38.554912 -90.441988 78.002578 -103.22533 -507.39586 0 372100 -507.39596 -507.39596 4.6203375 0.44272374 3.3225777 10.095711 -507.39596 0 372200 -507.39596 -507.39596 -0.55638959 -1.2357708 -2.1464264 1.7130284 -507.39596 0 372300 -507.39596 -507.39596 0.22041607 -0.52405809 -0.43980512 1.6251114 -507.39596 0 372400 -507.39596 -507.39596 -0.63431316 0.45331122 -0.93228016 -1.4239705 -507.39596 0 372500 -507.39596 -507.39596 -0.36446375 -0.96677184 0.095570163 -0.22218957 -507.39596 0 372600 -507.39596 -507.39596 -0.18484517 -0.052666572 -0.40061319 -0.10125574 -507.39596 0 372700 -507.39596 -507.39596 0.0013700063 0.0082714315 -0.0016395342 -0.0025218783 -507.39596 0 372800 -507.39596 -507.39596 -0.00017511175 -0.00082863112 -0.00048737484 0.00079067071 -507.39596 0 372900 -507.39596 -507.39596 9.8711209e-08 1.8440663e-06 -1.2377615e-06 -3.1017113e-07 -507.39596 0 373000 -507.39596 -507.39596 -7.8835446e-09 2.2886248e-09 -4.9087493e-08 2.3148235e-08 -507.39596 0 373100 -507.39596 -507.39596 1.594306e-08 1.6491238e-08 2.737772e-08 3.9602226e-09 -507.39596 0 373127 -507.39596 -507.39596 -6.6492957e-10 -5.1106045e-09 6.9641819e-09 -3.8483661e-09 -507.39596 0 Loop time of 2.64507 on 1 procs for 1154 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.394679031 -507.395961212 -507.395961212 Force two-norm initial, final = 0.513172 7.99493e-12 Force max component initial, final = 0.347236 5.50436e-12 Final line search alpha, max atom move = 1 5.50436e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3644 | 2.3644 | 2.3644 | 0.0 | 89.39 Neigh | 0.052639 | 0.052639 | 0.052639 | 0.0 | 1.99 Comm | 0.055495 | 0.055495 | 0.055495 | 0.0 | 2.10 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 0.05 Other | | 0.1709 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 373127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373127 -507.47728 -507.47728 35.352064 548.49172 103.14008 -545.5756 -507.47728 0 373200 -507.47918 -507.47918 -5.5287203 -14.807379 3.4362202 -5.2150019 -507.47918 0 373300 -507.4792 -507.4792 -0.41736225 -0.25586212 -0.2910627 -0.70516193 -507.4792 0 373400 -507.4792 -507.4792 0.0031661823 0.019655601 -0.1436866 0.13352954 -507.4792 0 373500 -507.4792 -507.4792 -0.00090665773 0.083648912 -0.065967537 -0.020401349 -507.4792 0 373600 -507.4792 -507.4792 -4.3705876e-06 0.0001157005 -0.00018438809 5.5575832e-05 -507.4792 0 373700 -507.4792 -507.4792 1.5526022e-07 2.7947373e-07 2.7131458e-07 -8.5007644e-08 -507.4792 0 373800 -507.4792 -507.4792 -8.8729116e-09 3.8736224e-08 -3.9647629e-08 -2.570733e-08 -507.4792 0 373806 -507.4792 -507.4792 1.2664228e-09 1.6415521e-08 4.1735433e-09 -1.6789796e-08 -507.4792 0 Loop time of 1.49827 on 1 procs for 679 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.477276535 -507.479203871 -507.479203871 Force two-norm initial, final = 0.641874 2.62733e-11 Force max component initial, final = 0.433496 1.3271e-11 Final line search alpha, max atom move = 1 1.3271e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3317 | 1.3317 | 1.3317 | 0.0 | 88.88 Neigh | 0.040124 | 0.040124 | 0.040124 | 0.0 | 2.68 Comm | 0.031701 | 0.031701 | 0.031701 | 0.0 | 2.12 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.05 Other | | 0.0938 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 373806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373806 -507.57293 -507.57293 -18.134567 558.44075 86.986863 -699.83132 -507.57293 0 373900 -507.57577 -507.57577 4.6835649 -2.5294427 16.58264 -0.0025027657 -507.57577 0 374000 -507.57578 -507.57578 -0.658878 -0.5818706 -0.69926812 -0.69549527 -507.57578 0 374100 -507.57578 -507.57578 -0.20580034 -0.24445268 -0.36845232 -0.0044960367 -507.57578 0 374200 -507.57578 -507.57578 0.021545064 0.020979767 0.025714545 0.017940879 -507.57578 0 374300 -507.57578 -507.57578 9.1641835e-06 -7.6256661e-05 6.153567e-05 4.2213541e-05 -507.57578 0 374400 -507.57578 -507.57578 3.4197459e-08 2.7488346e-09 3.5769058e-07 -2.5784704e-07 -507.57578 0 374500 -507.57578 -507.57578 8.3844946e-08 1.2791467e-07 5.1015796e-08 7.2604376e-08 -507.57578 0 374539 -507.57578 -507.57578 -2.8034235e-09 -3.4389283e-09 -2.7994781e-09 -2.1718641e-09 -507.57578 0 Loop time of 1.69508 on 1 procs for 733 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.572927379 -507.575775825 -507.575775825 Force two-norm initial, final = 0.741351 7.03024e-12 Force max component initial, final = 0.553007 2.71632e-12 Final line search alpha, max atom move = 1 2.71632e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4989 | 1.4989 | 1.4989 | 0.0 | 88.43 Neigh | 0.050851 | 0.050851 | 0.050851 | 0.0 | 3.00 Comm | 0.036413 | 0.036413 | 0.036413 | 0.0 | 2.15 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.05 Other | | 0.1079 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374539 -507.68021 -507.68021 -72.542075 527.61802 59.960952 -805.2052 -507.68021 0 374600 -507.68327 -507.68327 -24.614419 -19.721769 -23.587023 -30.534466 -507.68327 0 374700 -507.68334 -507.68334 -1.8233276 -2.1257363 -5.0748003 1.7305538 -507.68334 0 374800 -507.68334 -507.68334 -1.644282 -4.024984 -1.6489839 0.74112187 -507.68334 0 374900 -507.68334 -507.68334 -3.6156816 -6.361398 -4.7250192 0.2393724 -507.68334 0 375000 -507.68334 -507.68334 0.26262268 0.4157771 0.15018786 0.22190307 -507.68334 0 375100 -507.68334 -507.68334 0.00049948983 0.00071545779 0.00044685388 0.00033615782 -507.68334 0 375200 -507.68334 -507.68334 0.00015415396 0.00010016084 0.00023174801 0.00013055305 -507.68334 0 375300 -507.68334 -507.68334 -5.859836e-09 1.3714735e-06 2.5540517e-07 -1.6444581e-06 -507.68334 0 375389 -507.68334 -507.68334 -1.1190148e-08 -1.96052e-08 -9.1854665e-09 -4.7797787e-09 -507.68334 0 Loop time of 1.90052 on 1 procs for 850 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.680213949 -507.683338894 -507.683338894 Force two-norm initial, final = 0.79378 2.24669e-11 Force max component initial, final = 0.636122 1.54816e-11 Final line search alpha, max atom move = 1 1.54816e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6935 | 1.6935 | 1.6935 | 0.0 | 89.11 Neigh | 0.0433 | 0.0433 | 0.0433 | 0.0 | 2.28 Comm | 0.040708 | 0.040708 | 0.040708 | 0.0 | 2.14 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.05 Other | | 0.1217 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375389 -507.79063 -507.79063 -6.4503957 580.42302 76.061124 -675.83533 -507.79063 0 375400 -507.79215 -507.79215 19.382321 -31.414729 116.62704 -27.065352 -507.79215 0 375500 -507.79254 -507.79254 18.487241 -20.15398 16.117441 59.498261 -507.79254 0 375600 -507.79257 -507.79257 -13.510788 -16.458434 -20.621666 -3.4522626 -507.79257 0 375700 -507.79257 -507.79257 -1.8531683 -0.34418265 -1.5118953 -3.7034271 -507.79257 0 375800 -507.79257 -507.79257 0.065615564 -0.048441616 0.066537796 0.17875051 -507.79257 0 375900 -507.79257 -507.79257 0.041342133 0.46458317 0.005398079 -0.34595485 -507.79257 0 376000 -507.79257 -507.79257 0.028817808 0.022074293 0.029166992 0.035212138 -507.79257 0 376100 -507.79257 -507.79257 0.00083115747 0.00082457759 0.00084443059 0.00082446423 -507.79257 0 376200 -507.79257 -507.79257 -5.0192032e-09 -4.269814e-08 2.2892142e-08 4.7483884e-09 -507.79257 0 376275 -507.79257 -507.79257 -9.6032862e-10 3.835619e-10 -6.3127511e-09 3.0482033e-09 -507.79257 0 Loop time of 2.14871 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.790631872 -507.792571946 -507.792571946 Force two-norm initial, final = 0.728278 6.71744e-12 Force max component initial, final = 0.533789 4.9856e-12 Final line search alpha, max atom move = 1 4.9856e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7991 | 1.7991 | 1.7991 | 0.0 | 83.73 Neigh | 0.16677 | 0.16677 | 0.16677 | 0.0 | 7.76 Comm | 0.050405 | 0.050405 | 0.050405 | 0.0 | 2.35 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.05 Other | | 0.1311 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 376275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376275 -507.89219 -507.89219 21.401149 543.15226 102.19828 -581.14709 -507.89219 0 376300 -507.89342 -507.89342 21.057135 71.398693 37.779543 -46.006831 -507.89342 0 376400 -507.89357 -507.89357 14.462952 18.175249 27.423961 -2.2103528 -507.89357 0 376500 -507.8936 -507.8936 4.456289 7.4855684 7.9041981 -2.0208994 -507.8936 0 376600 -507.8936 -507.8936 -2.7911349 -3.4515941 -3.3397803 -1.5820302 -507.8936 0 376700 -507.8936 -507.8936 -0.57725814 0.5151937 -1.8086408 -0.43832736 -507.8936 0 376800 -507.8936 -507.8936 0.00017866184 -9.9549168e-05 -0.00099013807 0.0016256728 -507.8936 0 376900 -507.8936 -507.8936 8.1199509e-06 -0.00011046772 0.0001069728 2.7854782e-05 -507.8936 0 377000 -507.8936 -507.8936 -2.4065896e-06 5.7458396e-07 3.9099437e-06 -1.1704296e-05 -507.8936 0 377100 -507.8936 -507.8936 5.3251858e-10 1.2499792e-08 -1.2173003e-08 1.2707662e-09 -507.8936 0 377124 -507.8936 -507.8936 -2.6998225e-09 -5.1047989e-11 -3.7265835e-09 -4.3218361e-09 -507.8936 0 Loop time of 2.15403 on 1 procs for 849 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.892191247 -507.893597954 -507.893597954 Force two-norm initial, final = 0.651106 5.52499e-12 Force max component initial, final = 0.458945 3.41369e-12 Final line search alpha, max atom move = 1 3.41369e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7267 | 1.7267 | 1.7267 | 0.0 | 80.16 Neigh | 0.24691 | 0.24691 | 0.24691 | 0.0 | 11.46 Comm | 0.053731 | 0.053731 | 0.053731 | 0.0 | 2.49 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.05 Other | | 0.1255 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 Neighbor list builds = 288 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377124 -507.98031 -507.98031 -22.822294 400.99023 124.50995 -593.96706 -507.98031 0 377200 -507.98176 -507.98176 -3.3919262 -2.7106163 -20.327231 12.862068 -507.98176 0 377300 -507.98177 -507.98177 -0.29836857 -0.10714346 -0.42116312 -0.36679914 -507.98177 0 377400 -507.98177 -507.98177 -0.00091656855 -0.001051405 0.0028350811 -0.0045333818 -507.98177 0 377500 -507.98177 -507.98177 -0.00046363746 4.1654676e-06 -0.00094954915 -0.0004455287 -507.98177 0 377600 -507.98177 -507.98177 2.2297522e-07 1.7773306e-07 3.3643595e-07 1.5475666e-07 -507.98177 0 377700 -507.98177 -507.98177 -2.2198335e-09 -7.1094722e-09 1.2047614e-08 -1.1597642e-08 -507.98177 0 377762 -507.98177 -507.98177 -1.3774908e-08 -1.5273385e-08 -7.8921949e-09 -1.8159143e-08 -507.98177 0 Loop time of 1.45796 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.980305292 -507.981766946 -507.981766946 Force two-norm initial, final = 0.593996 2.01313e-11 Force max component initial, final = 0.469032 1.43419e-11 Final line search alpha, max atom move = 1 1.43419e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2629 | 1.2629 | 1.2629 | 0.0 | 86.62 Neigh | 0.071331 | 0.071331 | 0.071331 | 0.0 | 4.89 Comm | 0.032723 | 0.032723 | 0.032723 | 0.0 | 2.24 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.05 Other | | 0.09012 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37234 ave 37234 max 37234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37234 Ave neighs/atom = 320.983 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377762 -508.05393 -508.05393 -85.281357 210.94022 146.61829 -613.40257 -508.05393 0 377800 -508.05528 -508.05528 34.768825 -35.754452 111.7545 28.306429 -508.05528 0 377900 -508.05545 -508.05545 -15.150034 -1.9325577 -25.130114 -18.387429 -508.05545 0 378000 -508.05546 -508.05546 -1.3948598 -2.3914507 -0.60342137 -1.1897072 -508.05546 0 378100 -508.05546 -508.05546 -0.9603405 -1.2988988 0.17354771 -1.7556704 -508.05546 0 378200 -508.05546 -508.05546 0.0073383582 0.070199528 0.036763875 -0.084948329 -508.05546 0 378300 -508.05546 -508.05546 4.895582e-05 0.0003278139 -0.0001547386 -2.6207849e-05 -508.05546 0 378400 -508.05546 -508.05546 2.5531405e-06 9.6068863e-06 1.4293443e-05 -1.6240908e-05 -508.05546 0 378500 -508.05546 -508.05546 6.9500693e-08 -2.8495319e-07 -1.1178993e-07 6.052452e-07 -508.05546 0 378595 -508.05546 -508.05546 -1.7517272e-09 1.7445217e-09 -1.2277914e-09 -5.7719119e-09 -508.05546 0 Loop time of 1.99033 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 = -508.053928119 -508.055457189 -508.055457189 Force two-norm initial, final = 0.546599 5.40262e-12 Force max component initial, final = 0.484329 4.55795e-12 Final line search alpha, max atom move = 1 4.55795e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7392 | 1.7392 | 1.7392 | 0.0 | 87.38 Neigh | 0.079299 | 0.079299 | 0.079299 | 0.0 | 3.98 Comm | 0.043694 | 0.043694 | 0.043694 | 0.0 | 2.20 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.05 Other | | 0.1268 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37222 ave 37222 max 37222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37222 Ave neighs/atom = 320.879 Neighbor list builds = 94 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 : 378595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378595 -508.11214 -508.11214 -131.803 -9.1847355 155.94598 -542.17025 -508.11214 0 378600 -508.11291 -508.11291 -96.915564 -18.017315 -8.1580587 -264.57132 -508.11291 0 378700 -508.1133 -508.1133 1.2236865 1.7610224 2.0049089 -0.094871802 -508.1133 0 378800 -508.1133 -508.1133 1.4301681 1.8842623 2.0958067 0.31043542 -508.1133 0 378900 -508.1133 -508.1133 -0.070547093 -0.5130597 0.013352273 0.28806615 -508.1133 0 379000 -508.1133 -508.1133 0.0049675445 -0.040380233 0.042421619 0.012861247 -508.1133 0 379100 -508.1133 -508.1133 4.6011546e-05 0.00015215039 9.0120326e-05 -0.00010423608 -508.1133 0 379200 -508.1133 -508.1133 2.6387231e-07 2.0938166e-07 3.4772558e-06 -2.8950205e-06 -508.1133 0 379276 -508.1133 -508.1133 -1.9267334e-08 -1.9788922e-08 -2.043191e-08 -1.7581171e-08 -508.1133 0 Loop time of 1.5381 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.112138209 -508.113299719 -508.113299719 Force two-norm initial, final = 0.46439 3.85563e-11 Force max component initial, final = 0.428026 1.6127e-11 Final line search alpha, max atom move = 1 1.6127e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3676 | 1.3676 | 1.3676 | 0.0 | 88.92 Neigh | 0.037673 | 0.037673 | 0.037673 | 0.0 | 2.45 Comm | 0.032637 | 0.032637 | 0.032637 | 0.0 | 2.12 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.05 Other | | 0.09914 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 379276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379276 -508.15262 -508.15262 -156.79677 -244.39548 138.17955 -364.17437 -508.15262 0 379300 -508.15308 -508.15308 -3.9396786 -1.9844853 9.7897827 -19.624333 -508.15308 0 379400 -508.15312 -508.15312 2.4037784 2.6804734 1.5828848 2.947977 -508.15312 0 379500 -508.15313 -508.15313 1.2296606 -0.084290939 3.4801626 0.29311013 -508.15313 0 379600 -508.15313 -508.15313 0.013810066 0.14327488 -1.2679318 1.1660872 -508.15313 0 379700 -508.15313 -508.15313 0.045344036 0.045974091 0.007077614 0.082980403 -508.15313 0 379766 -508.15313 -508.15313 -0.0045235345 0.001472836 -0.01313017 -0.0019132696 -508.15313 0 Loop time of 1.12625 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.1526173 -508.153127092 -508.153127092 Force two-norm initial, final = 0.373019 1.05527e-05 Force max component initial, final = 0.287461 1.03621e-05 Final line search alpha, max atom move = 1 1.03621e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97889 | 0.97889 | 0.97889 | 0.0 | 86.92 Neigh | 0.051522 | 0.051522 | 0.051522 | 0.0 | 4.57 Comm | 0.024867 | 0.024867 | 0.024867 | 0.0 | 2.21 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.05 Other | | 0.07027 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37198 Ave neighs/atom = 320.672 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379766 -508.17314 -508.17314 -155.78508 -458.77079 118.74101 -127.32546 -508.17314 0 379800 -508.17324 -508.17324 4.0788438 8.5721723 0.9538282 2.7105309 -508.17324 0 379900 -508.17324 -508.17324 -0.9903285 0.32228645 -0.77785363 -2.5154183 -508.17324 0 380000 -508.17324 -508.17324 -0.51375315 -2.7206705 -0.41143241 1.5908435 -508.17324 0 380100 -508.17324 -508.17324 1.2193725 1.7675289 1.1553144 0.73527429 -508.17324 0 380200 -508.17324 -508.17324 0.039356462 0.074398468 -0.023325372 0.06699629 -508.17324 0 380300 -508.17324 -508.17324 -0.0098665906 -0.015511133 -0.0058729238 -0.0082157152 -508.17324 0 380400 -508.17324 -508.17324 1.2474631e-06 1.9575245e-05 1.0596726e-05 -2.6429582e-05 -508.17324 0 380419 -508.17324 -508.17324 -1.6328644e-06 -5.2052086e-06 -4.6805225e-07 7.746676e-07 -508.17324 0 Loop time of 1.42613 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.173139094 -508.17324188 -508.17324188 Force two-norm initial, final = 0.388466 1.29685e-08 Force max component initial, final = 0.362083 4.10853e-09 Final line search alpha, max atom move = 1 4.10853e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2893 | 1.2893 | 1.2893 | 0.0 | 90.40 Neigh | 0.014313 | 0.014313 | 0.014313 | 0.0 | 1.00 Comm | 0.029784 | 0.029784 | 0.029784 | 0.0 | 2.09 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.05 Other | | 0.09184 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380419 -508.17277 -508.17277 -119.37515 -570.77728 117.99477 94.657068 -508.17277 0 380500 -508.17288 -508.17288 -1.5956455 -6.1527085 5.8909149 -4.525143 -508.17288 0 380600 -508.17288 -508.17288 0.40258175 0.96877095 0.19070019 0.048274096 -508.17288 0 380700 -508.17288 -508.17288 -0.0055201798 -0.011829328 -0.032448083 0.027716871 -508.17288 0 380800 -508.17288 -508.17288 -0.0090095278 -0.0075502262 -0.0079733482 -0.011505009 -508.17288 0 380900 -508.17288 -508.17288 6.5552435e-07 4.3744645e-07 9.1848653e-07 6.1064008e-07 -508.17288 0 381000 -508.17288 -508.17288 -6.2249905e-08 -1.2957007e-08 4.7735042e-08 -2.2152775e-07 -508.17288 0 381099 -508.17288 -508.17288 -1.116681e-09 -6.6219193e-10 -1.0291594e-09 -1.6586917e-09 -508.17288 0 Loop time of 1.50138 on 1 procs for 680 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.172765473 -508.172881215 -508.172881215 Force two-norm initial, final = 0.467068 2.62102e-12 Force max component initial, final = 0.450438 1.30882e-12 Final line search alpha, max atom move = 1 1.30882e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3619 | 1.3619 | 1.3619 | 0.0 | 90.71 Neigh | 0.0097358 | 0.0097358 | 0.0097358 | 0.0 | 0.65 Comm | 0.030913 | 0.030913 | 0.030913 | 0.0 | 2.06 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.05 Other | | 0.09785 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 381099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381099 -508.1514 -508.1514 -82.571133 -607.0421 127.30066 232.02803 -508.1514 0 381100 -508.15148 -508.15148 112.3258 65.023959 178.83895 93.114502 -508.15148 0 381200 -508.15167 -508.15167 -1.5512853 -2.4667903 -3.0212512 0.83418555 -508.15167 0 381300 -508.15167 -508.15167 0.42822714 0.25685985 -0.1254809 1.1533025 -508.15167 0 381400 -508.15167 -508.15167 0.05362621 -0.10512272 0.058011101 0.20799025 -508.15167 0 381500 -508.15167 -508.15167 0.0016870006 0.012530228 0.014426484 -0.021895711 -508.15167 0 381600 -508.15167 -508.15167 0.00060774112 -0.0015756402 -0.00027231396 0.0036711775 -508.15167 0 381700 -508.15167 -508.15167 1.6146069e-06 -2.346445e-06 -4.9238723e-07 7.6826528e-06 -508.15167 0 381800 -508.15167 -508.15167 2.3153651e-08 -7.449592e-08 -4.7489164e-08 1.9144604e-07 -508.15167 0 381900 -508.15167 -508.15167 -6.6657952e-09 -1.4873317e-08 -2.4581514e-08 1.9457445e-08 -508.15167 0 381950 -508.15167 -508.15167 1.2744663e-09 -9.6591996e-11 5.8016587e-10 3.3398251e-09 -508.15167 0 Loop time of 1.91324 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.151400543 -508.151666965 -508.151666965 Force two-norm initial, final = 0.526051 2.87057e-12 Force max component initial, final = 0.47903 2.63515e-12 Final line search alpha, max atom move = 1 2.63515e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7371 | 1.7371 | 1.7371 | 0.0 | 90.80 Neigh | 0.01035 | 0.01035 | 0.01035 | 0.0 | 0.54 Comm | 0.038956 | 0.038956 | 0.038956 | 0.0 | 2.04 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.05 Other | | 0.1256 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381950 -508.08197 -508.08197 233.03833 104.08397 -19.930266 614.9613 -508.08197 0 382000 -508.08319 -508.08319 27.845556 10.464094 49.980248 23.092326 -508.08319 0 382100 -508.08321 -508.08321 0.32031765 1.1698064 -0.43036639 0.22151294 -508.08321 0 382200 -508.08321 -508.08321 -0.39237224 -0.62642395 -0.20124411 -0.34944868 -508.08321 0 382300 -508.08321 -508.08321 -0.015946451 0.41989253 -0.082082384 -0.38564949 -508.08321 0 382400 -508.08321 -508.08321 -0.037706193 -0.031027355 -0.037874332 -0.044216892 -508.08321 0 382500 -508.08321 -508.08321 -0.00084085611 -0.00082687531 -0.00071086786 -0.00098482517 -508.08321 0 382600 -508.08321 -508.08321 -8.5541722e-05 -0.00013079541 -0.00016304565 3.7215888e-05 -508.08321 0 382700 -508.08321 -508.08321 -1.5948642e-05 -1.7796142e-05 -3.5970595e-05 5.9208091e-06 -508.08321 0 382800 -508.08321 -508.08321 5.399665e-09 3.0271229e-08 -9.5266581e-10 -1.3119569e-08 -508.08321 0 382875 -508.08321 -508.08321 -7.2861704e-10 -3.3781895e-09 -5.5961745e-10 1.7519559e-09 -508.08321 0 Loop time of 2.10624 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.081969432 -508.083211506 -508.083211506 Force two-norm initial, final = 0.514532 4.37502e-12 Force max component initial, final = 0.485264 2.6662e-12 Final line search alpha, max atom move = 1 2.6662e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8781 | 1.8781 | 1.8781 | 0.0 | 89.17 Neigh | 0.046963 | 0.046963 | 0.046963 | 0.0 | 2.23 Comm | 0.0447 | 0.0447 | 0.0447 | 0.0 | 2.12 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.05 Other | | 0.1351 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382875 -508.03169 -508.03169 -120.58524 -668.01105 55.21706 251.03826 -508.03169 0 382900 -508.03197 -508.03197 -3.1019649 -6.0300677 -5.577345 2.3015178 -508.03197 0 383000 -508.03199 -508.03199 0.7593675 -1.0095193 2.0933179 1.1943039 -508.03199 0 383100 -508.03199 -508.03199 0.062678705 0.06061704 0.18287238 -0.055453302 -508.03199 0 383200 -508.03199 -508.03199 0.060071208 0.071671723 0.046466697 0.062075202 -508.03199 0 383300 -508.03199 -508.03199 -0.00010832333 4.6993834e-05 -0.00018273532 -0.00018922851 -508.03199 0 383400 -508.03199 -508.03199 -2.1492912e-07 -4.7883843e-06 6.9956125e-06 -2.8520156e-06 -508.03199 0 383499 -508.03199 -508.03199 -1.009705e-09 -6.749439e-09 3.3573186e-10 3.3845921e-09 -508.03199 0 Loop time of 1.38537 on 1 procs for 624 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.031689201 -508.03198803 -508.03198803 Force two-norm initial, final = 0.568645 1.51344e-11 Force max component initial, final = 0.527219 5.32815e-12 Final line search alpha, max atom move = 1 5.32815e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2468 | 1.2468 | 1.2468 | 0.0 | 90.00 Neigh | 0.02071 | 0.02071 | 0.02071 | 0.0 | 1.49 Comm | 0.028684 | 0.028684 | 0.028684 | 0.0 | 2.07 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.05 Other | | 0.0883 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383499 -507.96146 -507.96146 -82.566334 -629.99203 70.039827 312.2532 -507.96146 0 383500 -507.96155 -507.96155 110.20423 61.188496 177.88798 91.536209 -507.96155 0 383600 -507.96187 -507.96187 -3.1548207 -1.1107403 -5.8869843 -2.4667376 -507.96187 0 383700 -507.96187 -507.96187 0.0087933107 0.010332064 -0.017090044 0.033137912 -507.96187 0 383800 -507.96187 -507.96187 0.0003639339 0.00039516466 0.00026744002 0.00042919703 -507.96187 0 383900 -507.96187 -507.96187 4.9048323e-07 -1.9257425e-07 3.6930116e-07 1.2947228e-06 -507.96187 0 384000 -507.96187 -507.96187 2.5170109e-08 -3.6972698e-08 6.1638425e-08 5.0844601e-08 -507.96187 0 384085 -507.96187 -507.96187 7.8546016e-10 -4.4825896e-10 1.7148334e-09 1.089806e-09 -507.96187 0 Loop time of 1.28872 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.961457677 -507.96187071 -507.96187071 Force two-norm initial, final = 0.563534 2.45858e-12 Force max component initial, final = 0.497189 1.35317e-12 Final line search alpha, max atom move = 1 1.35317e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1569 | 1.1569 | 1.1569 | 0.0 | 89.77 Neigh | 0.022275 | 0.022275 | 0.022275 | 0.0 | 1.73 Comm | 0.026826 | 0.026826 | 0.026826 | 0.0 | 2.08 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.05 Other | | 0.08189 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384085 -507.8785 -507.8785 49.242566 -466.90863 100.00432 514.63201 -507.8785 0 384100 -507.87944 -507.87944 -22.658975 35.500396 -38.632432 -64.844889 -507.87944 0 384200 -507.87954 -507.87954 -2.0044594 -1.8334619 -2.0575833 -2.1223331 -507.87954 0 384300 -507.87954 -507.87954 -0.27252232 -0.15821471 -0.25647168 -0.40288058 -507.87954 0 384400 -507.87954 -507.87954 -0.16328364 -0.3433992 -0.037423526 -0.1090282 -507.87954 0 384500 -507.87954 -507.87954 0.044372503 0.11829245 0.022386016 -0.0075609615 -507.87954 0 384600 -507.87954 -507.87954 5.1996853e-05 0.00013388927 -1.6146029e-05 3.8247314e-05 -507.87954 0 384700 -507.87954 -507.87954 9.8857884e-07 2.4832838e-06 1.8353418e-06 -1.352889e-06 -507.87954 0 384800 -507.87954 -507.87954 2.3291667e-09 6.0321779e-09 -3.711352e-11 9.9243581e-10 -507.87954 0 384809 -507.87954 -507.87954 1.046825e-08 2.5876217e-08 1.7242393e-08 -1.1713862e-08 -507.87954 0 Loop time of 1.61029 on 1 procs for 724 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.878500337 -507.879542278 -507.879542278 Force two-norm initial, final = 0.570299 2.63609e-11 Force max component initial, final = 0.406138 2.04268e-11 Final line search alpha, max atom move = 1 2.04268e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.439 | 1.439 | 1.439 | 0.0 | 89.36 Neigh | 0.034549 | 0.034549 | 0.034549 | 0.0 | 2.15 Comm | 0.033846 | 0.033846 | 0.033846 | 0.0 | 2.10 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.06 Other | | 0.1017 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37454 ave 37454 max 37454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37454 Ave neighs/atom = 322.879 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 : 384809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384809 -507.79584 -507.79584 194.74656 -252.85751 117.048 720.04918 -507.79584 0 384900 -507.79783 -507.79783 12.453123 19.082244 -7.6567724 25.933897 -507.79783 0 385000 -507.79783 -507.79783 -0.49115705 -1.0503974 -0.71172811 0.2886544 -507.79783 0 385100 -507.79783 -507.79783 -0.35548679 -1.0815521 -0.23772253 0.25281428 -507.79783 0 385200 -507.79783 -507.79783 0.96159302 -1.2399633 2.0411772 2.0835652 -507.79783 0 385300 -507.79783 -507.79783 -0.31771486 -0.54098911 0.29857213 -0.71072761 -507.79783 0 385400 -507.79783 -507.79783 0.029356128 -0.033731117 0.065246817 0.056552685 -507.79783 0 385500 -507.79783 -507.79783 0.0028304512 -0.022362779 0.099400351 -0.068546219 -507.79783 0 385600 -507.79783 -507.79783 -8.8598732e-06 0.00017611787 -0.00069691304 0.00049421556 -507.79783 0 385700 -507.79783 -507.79783 6.7675997e-08 8.4171671e-08 5.1264928e-08 6.7591393e-08 -507.79783 0 385800 -507.79783 -507.79783 3.0411429e-08 -1.2268462e-08 5.7560078e-08 4.594267e-08 -507.79783 0 385829 -507.79783 -507.79783 5.838521e-09 -2.4680863e-09 2.995327e-09 1.6988322e-08 -507.79783 0 Loop time of 2.31328 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.795841825 -507.797831203 -507.797831203 Force two-norm initial, final = 0.637105 1.38781e-11 Force max component initial, final = 0.568295 1.34073e-11 Final line search alpha, max atom move = 1 1.34073e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.071 | 2.071 | 2.071 | 0.0 | 89.53 Neigh | 0.045015 | 0.045015 | 0.045015 | 0.0 | 1.95 Comm | 0.04834 | 0.04834 | 0.04834 | 0.0 | 2.09 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.05 Other | | 0.1474 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 385829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385829 -507.72394 -507.72394 208.88504 -157.68192 105.48429 678.85275 -507.72394 0 385900 -507.72565 -507.72565 -17.607624 20.547894 -30.720862 -42.649904 -507.72565 0 386000 -507.72568 -507.72568 1.3460906 0.34378134 1.6925101 2.0019804 -507.72568 0 386100 -507.72568 -507.72568 -0.33190488 -0.56318717 -1.0264059 0.59387846 -507.72568 0 386200 -507.72568 -507.72568 -0.0091619402 -0.00917737 -0.0092962981 -0.0090121524 -507.72568 0 386300 -507.72568 -507.72568 8.4435635e-06 8.935251e-06 8.0989075e-06 8.2965318e-06 -507.72568 0 386400 -507.72568 -507.72568 6.7200883e-08 1.5022961e-07 -1.1861142e-07 1.6998445e-07 -507.72568 0 386488 -507.72568 -507.72568 3.139112e-09 1.9349254e-09 5.379128e-09 2.1032827e-09 -507.72568 0 Loop time of 1.48491 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.723944873 -507.725683972 -507.725683972 Force two-norm initial, final = 0.581911 4.96898e-12 Force max component initial, final = 0.535892 4.24711e-12 Final line search alpha, max atom move = 1 4.24711e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3194 | 1.3194 | 1.3194 | 0.0 | 88.85 Neigh | 0.039497 | 0.039497 | 0.039497 | 0.0 | 2.66 Comm | 0.031287 | 0.031287 | 0.031287 | 0.0 | 2.11 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.05 Other | | 0.09374 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386488 -507.66609 -507.66609 207.46326 -38.699223 92.115088 568.97391 -507.66609 0 386500 -507.66702 -507.66702 -14.324236 2.2219099 46.12234 -91.316959 -507.66702 0 386600 -507.66728 -507.66728 -1.5999053 -0.57261949 -1.5283218 -2.6987746 -507.66728 0 386700 -507.66728 -507.66728 -0.1632396 -0.56841556 0.85396331 -0.77526653 -507.66728 0 386800 -507.66728 -507.66728 -0.0006389918 -0.022427236 0.099699803 -0.079189543 -507.66728 0 386900 -507.66728 -507.66728 -0.00090320923 0.0020844107 0.00061687605 -0.0054109144 -507.66728 0 387000 -507.66728 -507.66728 -0.00066630651 -0.024035243 0.0040845619 0.017951762 -507.66728 0 387100 -507.66728 -507.66728 -6.295349e-05 -3.264817e-06 -5.1448577e-05 -0.00013414707 -507.66728 0 387200 -507.66728 -507.66728 -2.7431801e-08 -3.4558552e-07 3.2157956e-07 -5.8289438e-08 -507.66728 0 387278 -507.66728 -507.66728 -1.1768185e-08 -7.3375493e-09 -2.0495065e-08 -7.4719396e-09 -507.66728 0 Loop time of 1.7623 on 1 procs for 790 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.666093409 -507.667280848 -507.667280848 Force two-norm initial, final = 0.475961 3.0289e-11 Force max component initial, final = 0.449254 1.61858e-11 Final line search alpha, max atom move = 1 1.61858e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5788 | 1.5788 | 1.5788 | 0.0 | 89.59 Neigh | 0.031943 | 0.031943 | 0.031943 | 0.0 | 1.81 Comm | 0.036461 | 0.036461 | 0.036461 | 0.0 | 2.07 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.05 Other | | 0.114 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 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 : 387278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387278 -507.6252 -507.6252 177.05774 42.992274 68.335596 419.84536 -507.6252 0 387300 -507.62573 -507.62573 -8.4179624 79.191428 -45.857151 -58.588164 -507.62573 0 387400 -507.62581 -507.62581 0.62855916 1.0205204 -1.0220684 1.8872254 -507.62581 0 387500 -507.62581 -507.62581 0.20136088 -0.42568735 -0.045682739 1.0754527 -507.62581 0 387600 -507.62581 -507.62581 0.17335915 0.16050632 -0.081161697 0.44073283 -507.62581 0 387700 -507.62581 -507.62581 -0.06875949 -0.23706668 -0.058239718 0.089027925 -507.62581 0 387800 -507.62581 -507.62581 0.0087504988 0.0094400101 0.022558708 -0.0057472223 -507.62581 0 387900 -507.62581 -507.62581 -0.00042474746 -0.0010960363 -0.00050053023 0.00032232414 -507.62581 0 388000 -507.62581 -507.62581 -1.5270316e-06 0.00022490932 -0.00015166613 -7.7824286e-05 -507.62581 0 388100 -507.62581 -507.62581 6.2816611e-10 -5.7088621e-10 5.9639483e-09 -3.5085638e-09 -507.62581 0 388200 -507.62581 -507.62581 6.9165604e-09 1.9883645e-08 4.8655321e-09 -3.9994964e-09 -507.62581 0 388281 -507.62581 -507.62581 6.1910518e-10 1.8445216e-09 3.3604013e-09 -3.3476074e-09 -507.62581 0 Loop time of 2.30491 on 1 procs for 1003 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.625203453 -507.625812522 -507.625812522 Force two-norm initial, final = 0.350078 4.26901e-12 Force max component initial, final = 0.331578 2.65439e-12 Final line search alpha, max atom move = 1 2.65439e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0743 | 2.0743 | 2.0743 | 0.0 | 89.99 Neigh | 0.032076 | 0.032076 | 0.032076 | 0.0 | 1.39 Comm | 0.047697 | 0.047697 | 0.047697 | 0.0 | 2.07 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.05 Other | | 0.1495 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388281 -507.60197 -507.60197 91.030757 18.908852 31.692342 222.49108 -507.60197 0 388300 -507.60209 -507.60209 -3.919458 -7.7402369 -4.0986021 0.080464782 -507.60209 0 388400 -507.60211 -507.60211 -0.011467045 0.15400485 0.073616984 -0.26202297 -507.60211 0 388500 -507.60211 -507.60211 -0.024959921 -0.0020608347 0.20626046 -0.27907938 -507.60211 0 388600 -507.60211 -507.60211 -0.0026425748 0.0023512712 0.0021113331 -0.012390329 -507.60211 0 388700 -507.60211 -507.60211 -1.7980039e-05 -1.9834179e-05 -1.5071734e-05 -1.9034204e-05 -507.60211 0 388800 -507.60211 -507.60211 -7.0876922e-09 -7.8048538e-08 3.7805297e-08 1.8980165e-08 -507.60211 0 388897 -507.60211 -507.60211 1.5335066e-08 2.4625973e-08 3.4595649e-09 1.7919659e-08 -507.60211 0 Loop time of 1.41941 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.601966605 -507.602112352 -507.602112352 Force two-norm initial, final = 0.182681 2.51947e-11 Force max component initial, final = 0.175748 1.9454e-11 Final line search alpha, max atom move = 1 1.9454e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2759 | 1.2759 | 1.2759 | 0.0 | 89.89 Neigh | 0.022863 | 0.022863 | 0.022863 | 0.0 | 1.61 Comm | 0.029256 | 0.029256 | 0.029256 | 0.0 | 2.06 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.05 Other | | 0.09046 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388897 -507.59597 -507.59597 -6.8763532 -14.94851 -12.43377 6.7532205 -507.59597 0 388900 -507.59599 -507.59599 -27.92287 26.858031 -6.6267634 -103.99988 -507.59599 0 389000 -507.596 -507.596 0.7342187 2.206505 0.63705247 -0.64090143 -507.596 0 389100 -507.596 -507.596 0.42491119 0.46024712 -0.26930845 1.0837949 -507.596 0 389200 -507.596 -507.596 0.49733414 0.50681628 -0.51364097 1.4988271 -507.596 0 389300 -507.596 -507.596 -0.017680419 -0.078301496 -0.024781017 0.050041255 -507.596 0 389400 -507.596 -507.596 0.017862221 0.005765572 0.027816739 0.020004351 -507.596 0 389500 -507.596 -507.596 0.00082278301 0.00047652444 0.0012139422 0.00077788238 -507.596 0 389600 -507.596 -507.596 3.4263311e-06 6.8076079e-06 3.853647e-06 -3.8226173e-07 -507.596 0 389700 -507.596 -507.596 -8.0576392e-09 -1.1292448e-08 -7.7847093e-09 -5.0957608e-09 -507.596 0 389800 -507.596 -507.596 1.2007417e-08 9.1020717e-09 2.3472707e-08 3.447471e-09 -507.596 0 389872 -507.596 -507.596 4.9338536e-10 -2.2633039e-09 -1.3178902e-10 3.875249e-09 -507.596 0 Loop time of 2.19647 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.595967098 -507.595999043 -507.595999043 Force two-norm initial, final = 0.0302194 4.02936e-12 Force max component initial, final = 0.0121555 3.06135e-12 Final line search alpha, max atom move = 1 3.06135e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9992 | 1.9992 | 1.9992 | 0.0 | 91.02 Neigh | 0.0093133 | 0.0093133 | 0.0093133 | 0.0 | 0.42 Comm | 0.044087 | 0.044087 | 0.044087 | 0.0 | 2.01 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.05 Other | | 0.1424 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389872 -507.6083 -507.6083 -106.55518 -45.890038 -59.739089 -214.03642 -507.6083 0 389900 -507.60859 -507.60859 -17.2508 -13.852244 -22.748792 -15.151364 -507.60859 0 390000 -507.60863 -507.60863 0.082581471 0.63462243 -0.58823924 0.20136122 -507.60863 0 390100 -507.60863 -507.60863 0.47254728 0.59298872 0.32743799 0.49721514 -507.60863 0 390200 -507.60863 -507.60863 -0.032141205 0.11329233 -0.32231405 0.1125981 -507.60863 0 390300 -507.60863 -507.60863 -0.10563668 -0.11914898 -0.25253639 0.05477533 -507.60863 0 390400 -507.60863 -507.60863 0.00010071204 0.00017022457 0.00014173446 -9.8229036e-06 -507.60863 0 390500 -507.60863 -507.60863 -2.4229212e-05 -9.4165132e-05 -4.2113893e-06 2.5688887e-05 -507.60863 0 390600 -507.60863 -507.60863 1.8607149e-07 2.1857375e-07 2.2026712e-07 1.193736e-07 -507.60863 0 390661 -507.60863 -507.60863 2.2530257e-09 -3.5629652e-10 1.6320851e-09 5.4832885e-09 -507.60863 0 Loop time of 1.81029 on 1 procs for 789 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.608295514 -507.60862603 -507.60862603 Force two-norm initial, final = 0.194414 9.14533e-12 Force max component initial, final = 0.169084 4.33147e-12 Final line search alpha, max atom move = 1 4.33147e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6293 | 1.6293 | 1.6293 | 0.0 | 90.00 Neigh | 0.027102 | 0.027102 | 0.027102 | 0.0 | 1.50 Comm | 0.037466 | 0.037466 | 0.037466 | 0.0 | 2.07 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.05 Other | | 0.1153 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390661 -507.63977 -507.63977 -154.18589 26.520093 -99.122955 -389.95482 -507.63977 0 390700 -507.64059 -507.64059 -63.825126 -45.71158 -67.277236 -78.486562 -507.64059 0 390800 -507.64065 -507.64065 0.31648815 0.0036725941 -0.45052911 1.396321 -507.64065 0 390900 -507.64065 -507.64065 0.35004334 -0.26092869 -0.19051777 1.5015765 -507.64065 0 391000 -507.64065 -507.64065 0.032399273 -0.087560174 0.032332975 0.15242502 -507.64065 0 391100 -507.64065 -507.64065 0.0066604978 0.020385143 0.0015465107 -0.0019501599 -507.64065 0 391200 -507.64065 -507.64065 4.2691229e-05 5.2013202e-05 3.162788e-05 4.4432605e-05 -507.64065 0 391300 -507.64065 -507.64065 -6.73816e-09 -8.9073049e-09 -7.3824988e-09 -3.9246763e-09 -507.64065 0 391302 -507.64065 -507.64065 -3.5206105e-08 4.760666e-08 -2.9459956e-08 -1.2376502e-07 -507.64065 0 Loop time of 1.44969 on 1 procs for 641 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.639766639 -507.6406488 -507.6406488 Force two-norm initial, final = 0.339924 1.07797e-10 Force max component initial, final = 0.308015 9.77546e-11 Final line search alpha, max atom move = 1 9.77546e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3022 | 1.3022 | 1.3022 | 0.0 | 89.83 Neigh | 0.025495 | 0.025495 | 0.025495 | 0.0 | 1.76 Comm | 0.029908 | 0.029908 | 0.029908 | 0.0 | 2.06 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.05 Other | | 0.09118 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 33 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391302 -507.68907 -507.68907 -157.58961 164.39358 -125.04976 -512.11264 -507.68907 0 391400 -507.69054 -507.69054 -2.6905679 -0.057619684 -3.4474463 -4.5666378 -507.69054 0 391500 -507.69055 -507.69055 -1.6618751 -0.92184151 -1.3857578 -2.6780261 -507.69055 0 391600 -507.69055 -507.69055 -0.7457661 -1.1798215 -0.92468844 -0.13278835 -507.69055 0 391700 -507.69055 -507.69055 -0.013690222 0.034775624 0.0077964969 -0.083642788 -507.69055 0 391800 -507.69055 -507.69055 -0.068279426 -0.0099089356 -0.056940911 -0.13798843 -507.69055 0 391900 -507.69055 -507.69055 -0.0020598959 -0.006063603 -0.015882995 0.01576691 -507.69055 0 392000 -507.69055 -507.69055 -0.0014314338 -0.00018740782 -0.0011195817 -0.0029873118 -507.69055 0 392100 -507.69055 -507.69055 -1.2909663e-08 -1.2340802e-07 6.0602913e-07 -5.213501e-07 -507.69055 0 392200 -507.69055 -507.69055 -1.2828591e-09 -1.7211643e-08 -7.5553977e-09 2.0918463e-08 -507.69055 0 392287 -507.69055 -507.69055 2.9322788e-09 -8.7779155e-10 7.3932653e-09 2.2813627e-09 -507.69055 0 Loop time of 2.26734 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.689074147 -507.69054847 -507.69054847 Force two-norm initial, final = 0.4618 6.97913e-12 Force max component initial, final = 0.40442 5.83749e-12 Final line search alpha, max atom move = 1 5.83749e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0183 | 2.0183 | 2.0183 | 0.0 | 89.01 Neigh | 0.058695 | 0.058695 | 0.058695 | 0.0 | 2.59 Comm | 0.047514 | 0.047514 | 0.047514 | 0.0 | 2.10 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011942 | 0.0011942 | 0.0011942 | 0.0 | 0.05 Other | | 0.1414 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 392287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392287 -507.75373 -507.75373 -157.68129 269.26225 -147.92257 -594.38355 -507.75373 0 392300 -507.75528 -507.75528 -126.37406 -206.86492 -114.71293 -57.544335 -507.75528 0 392400 -507.75566 -507.75566 -2.9889671 -16.521484 -24.843572 32.398154 -507.75566 0 392500 -507.75566 -507.75566 0.73476844 0.30508471 0.35410298 1.5451176 -507.75566 0 392600 -507.75566 -507.75566 0.15397217 0.24085639 0.15990153 0.061158573 -507.75566 0 392700 -507.75566 -507.75566 -0.072937298 -0.032458322 -0.10810201 -0.078251566 -507.75566 0 392800 -507.75566 -507.75566 -0.014815048 0.028123963 -0.10151274 0.028943629 -507.75566 0 392900 -507.75566 -507.75566 -0.0039952506 0.0060900352 -0.010428045 -0.0076477418 -507.75566 0 393000 -507.75566 -507.75566 0.0011456263 -0.0031913237 0.0029357006 0.0036925019 -507.75566 0 393100 -507.75566 -507.75566 -1.772031e-06 -1.7885764e-06 -1.8244364e-06 -1.7030802e-06 -507.75566 0 393200 -507.75566 -507.75566 -5.7593139e-08 -3.7174364e-08 -5.6472574e-08 -7.913248e-08 -507.75566 0 393224 -507.75566 -507.75566 3.9305973e-09 6.1167114e-09 -2.3788206e-09 8.053901e-09 -507.75566 0 Loop time of 2.22336 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.753733404 -507.755663471 -507.755663471 Force two-norm initial, final = 0.556512 1.15519e-11 Force max component initial, final = 0.469279 6.35889e-12 Final line search alpha, max atom move = 1 6.35889e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9759 | 1.9759 | 1.9759 | 0.0 | 88.87 Neigh | 0.059787 | 0.059787 | 0.059787 | 0.0 | 2.69 Comm | 0.046496 | 0.046496 | 0.046496 | 0.0 | 2.09 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.05 Other | | 0.1398 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 393224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393224 -507.82766 -507.82766 -44.455832 478.40338 -144.63831 -467.13256 -507.82766 0 393300 -507.82881 -507.82881 -8.0286484 7.9402944 -0.4153457 -31.610894 -507.82881 0 393400 -507.82883 -507.82883 -2.8270547 -0.17088339 -2.5722203 -5.7380603 -507.82883 0 393500 -507.82883 -507.82883 0.2424869 -0.76905277 1.2884667 0.20804675 -507.82883 0 393600 -507.82883 -507.82883 -0.0020691312 0.0025057616 -0.0052391746 -0.0034739806 -507.82883 0 393700 -507.82883 -507.82883 -1.7769256e-06 -6.3681793e-06 -7.8742321e-06 8.9116346e-06 -507.82883 0 393800 -507.82883 -507.82883 2.4618694e-07 5.0516935e-07 -4.4058533e-08 2.7745e-07 -507.82883 0 393898 -507.82883 -507.82883 -9.764298e-09 -9.3352354e-09 -1.1967176e-08 -7.9904829e-09 -507.82883 0 Loop time of 1.56919 on 1 procs for 674 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.82766162 -507.828827932 -507.828827932 Force two-norm initial, final = 0.557751 1.42132e-11 Force max component initial, final = 0.377617 9.44595e-12 Final line search alpha, max atom move = 1 9.44595e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3782 | 1.3782 | 1.3782 | 0.0 | 87.83 Neigh | 0.060887 | 0.060887 | 0.060887 | 0.0 | 3.88 Comm | 0.033336 | 0.033336 | 0.033336 | 0.0 | 2.12 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.05 Other | | 0.09584 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393898 -507.89706 -507.89706 95.271639 675.88005 -110.58165 -279.48348 -507.89706 0 393900 -507.89717 -507.89717 17.832368 -12.741001 -1.8796145 68.11772 -507.89717 0 394000 -507.89751 -507.89751 -1.8793664 0.25596341 -4.9071842 -0.9868784 -507.89751 0 394100 -507.89751 -507.89751 0.71685333 0.54229392 0.49371041 1.1145557 -507.89751 0 394200 -507.89751 -507.89751 -0.048533936 -0.10723963 0.0039689407 -0.042331115 -507.89751 0 394300 -507.89751 -507.89751 -0.00021939189 -0.0002170465 -0.00019431025 -0.00024681893 -507.89751 0 394400 -507.89751 -507.89751 -6.1889827e-10 -7.1917224e-09 2.2970779e-08 -1.7635751e-08 -507.89751 0 394500 -507.89751 -507.89751 -4.3212024e-08 -3.6297662e-08 -3.8360555e-08 -5.4977856e-08 -507.89751 0 394583 -507.89751 -507.89751 2.1665961e-10 -6.1778156e-09 1.1650368e-09 5.6627577e-09 -507.89751 0 Loop time of 1.6089 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.897061127 -507.89751367 -507.89751367 Force two-norm initial, final = 0.589225 8.03392e-12 Force max component initial, final = 0.533425 4.87431e-12 Final line search alpha, max atom move = 1 4.87431e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4432 | 1.4432 | 1.4432 | 0.0 | 89.70 Neigh | 0.030347 | 0.030347 | 0.030347 | 0.0 | 1.89 Comm | 0.033094 | 0.033094 | 0.033094 | 0.0 | 2.06 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.05 Other | | 0.1013 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 394583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394583 -507.95384 -507.95384 138.91919 718.12389 -75.042497 -226.32382 -507.95384 0 394600 -507.95412 -507.95412 -28.106347 -32.941278 13.395939 -64.7737 -507.95412 0 394700 -507.95416 -507.95416 -13.33262 -11.562162 -13.796739 -14.638958 -507.95416 0 394800 -507.95416 -507.95416 2.9352252 4.1131071 3.3927511 1.2998173 -507.95416 0 394900 -507.95416 -507.95416 0.19888129 0.084919143 -0.45236443 0.96408917 -507.95416 0 395000 -507.95416 -507.95416 0.18736516 0.20988291 0.37063361 -0.01842104 -507.95416 0 395100 -507.95416 -507.95416 0.0023206625 -0.012824899 0.0099921315 0.0097947548 -507.95416 0 395200 -507.95416 -507.95416 0.00069228326 0.00014763914 0.0019010239 2.8186695e-05 -507.95416 0 395300 -507.95416 -507.95416 -0.00022929541 -0.00023273824 -0.00023314266 -0.00022200533 -507.95416 0 395400 -507.95416 -507.95416 -1.2790493e-09 3.7382374e-09 -1.1033879e-08 3.4584933e-09 -507.95416 0 395469 -507.95416 -507.95416 8.668243e-10 2.6535579e-09 -1.8065917e-09 1.7535067e-09 -507.95416 0 Loop time of 2.09339 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.953842103 -507.954161916 -507.954161916 Force two-norm initial, final = 0.600139 6.05476e-12 Force max component initial, final = 0.566765 2.0937e-12 Final line search alpha, max atom move = 1 2.0937e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8499 | 1.8499 | 1.8499 | 0.0 | 88.37 Neigh | 0.069108 | 0.069108 | 0.069108 | 0.0 | 3.30 Comm | 0.043931 | 0.043931 | 0.043931 | 0.0 | 2.10 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.05 Other | | 0.1292 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 395469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395469 -507.99638 -507.99638 134.22935 670.70994 -52.716663 -215.30523 -507.99638 0 395500 -507.99665 -507.99665 23.419108 30.227488 40.027187 0.0026502136 -507.99665 0 395600 -507.99669 -507.99669 1.4789437 1.3246926 1.5559771 1.5561615 -507.99669 0 395700 -507.99669 -507.99669 -0.27615944 0.43976972 0.22799402 -1.4962421 -507.99669 0 395800 -507.99669 -507.99669 -0.090982383 -0.18596499 -0.077289735 -0.0096924196 -507.99669 0 395900 -507.99669 -507.99669 -1.2872376e-05 0.0001482753 0.00018617381 -0.00037306623 -507.99669 0 396000 -507.99669 -507.99669 -2.1780598e-06 -3.8124024e-06 -3.1541451e-06 4.3236821e-07 -507.99669 0 396100 -507.99669 -507.99669 -2.6139679e-08 2.2932352e-08 -4.2266746e-08 -5.9084642e-08 -507.99669 0 396138 -507.99669 -507.99669 -1.5992582e-09 -4.9972003e-10 -2.0105668e-09 -2.2874879e-09 -507.99669 0 Loop time of 1.58449 on 1 procs for 669 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.996379711 -507.996688388 -507.996688388 Force two-norm initial, final = 0.560544 3.27018e-12 Force max component initial, final = 0.529361 1.80573e-12 Final line search alpha, max atom move = 1 1.80573e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3936 | 1.3936 | 1.3936 | 0.0 | 87.95 Neigh | 0.057953 | 0.057953 | 0.057953 | 0.0 | 3.66 Comm | 0.033746 | 0.033746 | 0.033746 | 0.0 | 2.13 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.05 Other | | 0.09822 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396138 -508.02481 -508.02481 118.66077 570.09192 -43.136472 -170.97313 -508.02481 0 396200 -508.02502 -508.02502 -2.6090319 6.5679549 0.043021696 -14.438072 -508.02502 0 396300 -508.02503 -508.02503 0.63454975 2.9047851 0.83568053 -1.8368164 -508.02503 0 396400 -508.02503 -508.02503 2.056687 2.2806153 1.4715441 2.4179018 -508.02503 0 396500 -508.02503 -508.02503 -0.015649983 -0.01845542 0.013903921 -0.04239845 -508.02503 0 396600 -508.02503 -508.02503 -0.0059058888 -0.018205083 0.017719505 -0.017232088 -508.02503 0 396700 -508.02503 -508.02503 -2.686787e-05 -2.9917247e-05 -5.5936017e-05 5.2496548e-06 -508.02503 0 396800 -508.02503 -508.02503 -6.503803e-07 -5.398677e-07 -7.0690691e-07 -7.0436628e-07 -508.02503 0 396900 -508.02503 -508.02503 -6.9047353e-08 -1.1755905e-07 5.7880178e-09 -9.537103e-08 -508.02503 0 397000 -508.02503 -508.02503 5.0254253e-09 2.4421241e-08 2.6634664e-08 -3.5979629e-08 -508.02503 0 397024 -508.02503 -508.02503 2.1502405e-09 2.3793645e-09 2.0800547e-09 1.9913023e-09 -508.02503 0 Loop time of 2.02004 on 1 procs for 886 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.02481135 -508.025029491 -508.025029491 Force two-norm initial, final = 0.473461 3.73022e-12 Force max component initial, final = 0.449959 1.87756e-12 Final line search alpha, max atom move = 1 1.87756e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8214 | 1.8214 | 1.8214 | 0.0 | 90.17 Neigh | 0.030173 | 0.030173 | 0.030173 | 0.0 | 1.49 Comm | 0.04087 | 0.04087 | 0.04087 | 0.0 | 2.02 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.06 Other | | 0.1262 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37146 ave 37146 max 37146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37146 Ave neighs/atom = 320.224 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397024 -508.03838 -508.03838 96.546793 397.43914 -48.819634 -58.979131 -508.03838 0 397100 -508.03843 -508.03843 2.9036113 2.6435355 -0.16976718 6.2370655 -508.03843 0 397200 -508.03843 -508.03843 -2.3113149 -3.0408812 -1.6409177 -2.2521459 -508.03843 0 397300 -508.03843 -508.03843 0.0045387488 1.3619293 0.28717481 -1.6354878 -508.03843 0 397400 -508.03843 -508.03843 -0.051458034 0.31859479 -0.15644457 -0.31652433 -508.03843 0 397500 -508.03843 -508.03843 -0.0018796799 -0.0032887867 -0.0043296613 0.0019794083 -508.03843 0 397600 -508.03843 -508.03843 -6.6729544e-06 -1.2028192e-05 -1.574598e-05 7.7553089e-06 -508.03843 0 397700 -508.03843 -508.03843 -1.5428446e-07 -1.0467568e-06 -2.3077456e-07 8.1467801e-07 -508.03843 0 Loop time of 1.54534 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 = -508.038378361 -508.038431008 -508.038431008 Force two-norm initial, final = 0.32003 1.08045e-09 Force max component initial, final = 0.313696 8.26093e-10 Final line search alpha, max atom move = 1 8.26093e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3989 | 1.3989 | 1.3989 | 0.0 | 90.52 Neigh | 0.017035 | 0.017035 | 0.017035 | 0.0 | 1.10 Comm | 0.030858 | 0.030858 | 0.030858 | 0.0 | 2.00 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.05 Other | | 0.09758 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37158 ave 37158 max 37158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37158 Ave neighs/atom = 320.328 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397700 -508.03515 -508.03515 74.338275 167.38666 -65.797944 121.4261 -508.03515 0 397800 -508.03526 -508.03526 -1.0761331 -1.5904361 -0.36163405 -1.2763293 -508.03526 0 397900 -508.03526 -508.03526 0.050433604 0.092230879 0.046148246 0.012921688 -508.03526 0 398000 -508.03526 -508.03526 6.7082437e-05 -0.00051741296 0.00069088355 2.7776718e-05 -508.03526 0 398100 -508.03526 -508.03526 -2.5825834e-08 -3.0012058e-07 8.0112232e-07 -5.7847924e-07 -508.03526 0 398198 -508.03526 -508.03526 2.2963736e-09 3.9954738e-09 8.2256491e-11 2.8113904e-09 -508.03526 0 Loop time of 1.13758 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.035153434 -508.035259015 -508.035259015 Force two-norm initial, final = 0.175986 4.40524e-12 Force max component initial, final = 0.132122 3.15375e-12 Final line search alpha, max atom move = 1 3.15375e-12 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0244 | 1.0244 | 1.0244 | 0.0 | 90.06 Neigh | 0.018263 | 0.018263 | 0.018263 | 0.0 | 1.61 Comm | 0.023076 | 0.023076 | 0.023076 | 0.0 | 2.03 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.05 Other | | 0.07109 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37154 ave 37154 max 37154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37154 Ave neighs/atom = 320.293 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 : 398198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398198 -508.0142 -508.0142 79.784162 -28.093417 -65.506845 332.95275 -508.0142 0 398200 -508.01423 -508.01423 45.414502 77.838409 86.459646 -28.05455 -508.01423 0 398300 -508.01478 -508.01478 1.0594639 1.7778738 0.033369981 1.3671478 -508.01478 0 398400 -508.01478 -508.01478 -1.3345966 -0.1301328 -1.1526418 -2.7210151 -508.01478 0 398500 -508.01478 -508.01478 -0.15052428 -0.27153849 -0.062462018 -0.11757233 -508.01478 0 398600 -508.01478 -508.01478 -0.045687437 -0.051090693 -0.049827894 -0.036143725 -508.01478 0 398700 -508.01478 -508.01478 -3.266801e-05 -0.00035671629 -0.00020145333 0.0004601656 -508.01478 0 398800 -508.01478 -508.01478 -1.0355929e-06 -1.398825e-06 -1.1777115e-06 -5.302421e-07 -508.01478 0 398900 -508.01478 -508.01478 5.485637e-10 -2.3164828e-09 -9.5070287e-09 1.3469203e-08 -508.01478 0 399000 -508.01478 -508.01478 5.2193804e-09 3.0195631e-09 7.252536e-09 5.3860422e-09 -508.01478 0 399036 -508.01478 -508.01478 -2.1058783e-09 -2.0997514e-09 -2.0851968e-09 -2.1326868e-09 -508.01478 0 Loop time of 1.90381 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.014201904 -508.014777291 -508.014777291 Force two-norm initial, final = 0.285413 3.71805e-12 Force max component initial, final = 0.262826 1.68343e-12 Final line search alpha, max atom move = 1 1.68343e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7139 | 1.7139 | 1.7139 | 0.0 | 90.02 Neigh | 0.030297 | 0.030297 | 0.030297 | 0.0 | 1.59 Comm | 0.038671 | 0.038671 | 0.038671 | 0.0 | 2.03 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.05 Other | | 0.1198 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37182 ave 37182 max 37182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37182 Ave neighs/atom = 320.534 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 : 399036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399036 -507.97636 -507.97636 71.484677 -206.944 -57.49962 478.89765 -507.97636 0 399100 -507.97742 -507.97742 0.01354838 -0.88883524 1.4654802 -0.53599979 -507.97742 0 399200 -507.97744 -507.97744 0.0093498269 -0.089604988 -0.15880399 0.27645846 -507.97744 0 399300 -507.97744 -507.97744 0.045500313 0.027443744 0.085187859 0.023869336 -507.97744 0 399400 -507.97744 -507.97744 -0.0012939939 -0.0020088755 -0.0017696916 -0.0001034146 -507.97744 0 399500 -507.97744 -507.97744 -2.8836857e-06 -2.4812779e-06 -1.6210715e-06 -4.5487078e-06 -507.97744 0 399600 -507.97744 -507.97744 -1.3556253e-08 -4.4848721e-08 5.2442065e-08 -4.8262102e-08 -507.97744 0 399700 -507.97744 -507.97744 9.1758799e-11 7.0346182e-10 3.695129e-09 -4.1233144e-09 -507.97744 0 399739 -507.97744 -507.97744 2.1760774e-10 -1.7121537e-10 -1.3260058e-09 2.1500444e-09 -507.97744 0 Loop time of 1.64048 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.976361664 -507.9774413 -507.9774413 Force two-norm initial, final = 0.435395 3.48768e-12 Force max component initial, final = 0.378074 1.69723e-12 Final line search alpha, max atom move = 1 1.69723e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.466 | 1.466 | 1.466 | 0.0 | 89.37 Neigh | 0.036208 | 0.036208 | 0.036208 | 0.0 | 2.21 Comm | 0.03392 | 0.03392 | 0.03392 | 0.0 | 2.07 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.05 Other | | 0.1033 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399739 -507.92221 -507.92221 22.65635 -381.74183 -56.892068 506.60295 -507.92221 0 399800 -507.92334 -507.92334 24.011334 30.600447 15.44117 25.992384 -507.92334 0 399900 -507.92336 -507.92336 2.3442668 2.5849294 1.9876601 2.4602108 -507.92336 0 400000 -507.92336 -507.92336 0.049990504 0.001610057 -0.095285756 0.24364721 -507.92336 0 400100 -507.92336 -507.92336 -0.00017612995 -5.347041e-05 -0.00030305959 -0.00017185985 -507.92336 0 400200 -507.92336 -507.92336 -3.4553494e-06 4.1334473e-05 -1.2387789e-05 -3.9312732e-05 -507.92336 0 400295 -507.92336 -507.92336 -2.8150795e-08 -8.1256151e-08 1.6316298e-08 -1.9512532e-08 -507.92336 0 Loop time of 1.29071 on 1 procs for 556 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.92220604 -507.92335902 -507.92335902 Force two-norm initial, final = 0.52249 6.76029e-11 Force max component initial, final = 0.399996 6.41743e-11 Final line search alpha, max atom move = 1 6.41743e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1496 | 1.1496 | 1.1496 | 0.0 | 89.07 Neigh | 0.032683 | 0.032683 | 0.032683 | 0.0 | 2.53 Comm | 0.026791 | 0.026791 | 0.026791 | 0.0 | 2.08 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.05 Other | | 0.08084 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 Neighbor list builds = 39 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 : 400295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400295 -507.85165 -507.85165 -47.392455 -541.01942 -68.060207 466.90226 -507.85165 0 400300 -507.85233 -507.85233 -52.396086 -292.01344 272.03721 -137.21203 -507.85233 0 400400 -507.85264 -507.85264 10.010037 21.15319 6.6534876 2.2234321 -507.85264 0 400500 -507.85264 -507.85264 -0.39134657 -1.4167012 -1.3613327 1.6039942 -507.85264 0 400600 -507.85264 -507.85264 -0.36276964 -1.2539437 0.14769359 0.01794115 -507.85264 0 400700 -507.85264 -507.85264 0.014262836 0.0065608069 0.0090410762 0.027186624 -507.85264 0 400800 -507.85264 -507.85264 7.5472965e-05 0.00082956718 -0.0019480188 0.0013448705 -507.85264 0 400900 -507.85264 -507.85264 9.3139689e-05 -0.00021136662 0.00017583577 0.00031494992 -507.85264 0 400901 -507.85264 -507.85264 -0.00022913851 -0.00036840082 -0.0001554952 -0.00016351952 -507.85264 0 Loop time of 1.4174 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.851650917 -507.852641008 -507.852641008 Force two-norm initial, final = 0.582452 3.42418e-07 Force max component initial, final = 0.427208 2.90981e-07 Final line search alpha, max atom move = 1 2.90981e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.253 | 1.253 | 1.253 | 0.0 | 88.40 Neigh | 0.046415 | 0.046415 | 0.046415 | 0.0 | 3.27 Comm | 0.029857 | 0.029857 | 0.029857 | 0.0 | 2.11 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.05 Other | | 0.08727 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 56 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 : 400901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400901 -507.76623 -507.76623 -83.28097 -643.13995 -83.962456 477.2595 -507.76623 0 401000 -507.7673 -507.7673 1.9575812 -5.5664068 1.7496729 9.6894773 -507.7673 0 401100 -507.7673 -507.7673 -2.8603781 -3.4769897 -2.9375479 -2.1665966 -507.7673 0 401200 -507.7673 -507.7673 0.45340479 -0.018488272 0.071435932 1.3072667 -507.7673 0 401300 -507.7673 -507.7673 -0.15322813 -0.26851927 -0.17944457 -0.011720549 -507.7673 0 401400 -507.7673 -507.7673 -0.03414564 -0.008859954 -0.049323004 -0.044253962 -507.7673 0 401500 -507.7673 -507.7673 -3.3478164e-05 0.013311591 -0.0053258306 -0.008086195 -507.7673 0 401600 -507.7673 -507.7673 0.0034877493 0.0056016391 0.0031815372 0.0016800717 -507.7673 0 401700 -507.7673 -507.7673 1.3064476e-08 -1.46346e-07 9.4754985e-08 9.0784448e-08 -507.7673 0 401787 -507.7673 -507.7673 -4.4596479e-09 -5.375807e-09 1.3443797e-09 -9.3475164e-09 -507.7673 0 Loop time of 2.05397 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.766231332 -507.767303474 -507.767303474 Force two-norm initial, final = 0.650859 9.0269e-12 Force max component initial, final = 0.507866 7.37999e-12 Final line search alpha, max atom move = 1 7.37999e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8452 | 1.8452 | 1.8452 | 0.0 | 89.84 Neigh | 0.035236 | 0.035236 | 0.035236 | 0.0 | 1.72 Comm | 0.042203 | 0.042203 | 0.042203 | 0.0 | 2.05 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.06 Other | | 0.13 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401787 -507.67224 -507.67224 -27.18158 -620.74945 -83.183581 622.38829 -507.67224 0 401800 -507.6738 -507.6738 -77.847439 -118.14951 -76.018455 -39.374357 -507.6738 0 401900 -507.67409 -507.67409 -2.0695348 -1.2621184 -1.0442982 -3.9021879 -507.67409 0 402000 -507.67409 -507.67409 2.1201646 -0.32521575 3.6560438 3.0296657 -507.67409 0 402100 -507.67409 -507.67409 -0.011628004 0.059892669 -0.062369507 -0.032407174 -507.67409 0 402200 -507.67409 -507.67409 3.8086351e-05 0.001332423 0.00015777042 -0.0013759343 -507.67409 0 402300 -507.67409 -507.67409 -6.2483299e-09 -2.8813976e-07 1.9929492e-07 7.0099853e-08 -507.67409 0 402400 -507.67409 -507.67409 -4.9252101e-09 3.6046652e-09 -2.2837961e-09 -1.6096499e-08 -507.67409 0 402411 -507.67409 -507.67409 -8.5375897e-09 -1.4979146e-08 -3.7797032e-09 -6.8539194e-09 -507.67409 0 Loop time of 1.47812 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 = -507.672241479 -507.67408927 -507.67408927 Force two-norm initial, final = 0.719711 1.34177e-11 Force max component initial, final = 0.491492 1.1833e-11 Final line search alpha, max atom move = 1 1.1833e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3002 | 1.3002 | 1.3002 | 0.0 | 87.96 Neigh | 0.054409 | 0.054409 | 0.054409 | 0.0 | 3.68 Comm | 0.031179 | 0.031179 | 0.031179 | 0.0 | 2.11 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.05 Other | | 0.09142 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37422 ave 37422 max 37422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37422 Ave neighs/atom = 322.603 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402411 -507.58091 -507.58091 52.016494 -532.94725 -74.729157 763.72589 -507.58091 0 402500 -507.58364 -507.58364 64.141335 42.188955 67.527873 82.707177 -507.58364 0 402600 -507.58365 -507.58365 0.8358696 -0.85085433 1.6212084 1.7372547 -507.58365 0 402700 -507.58365 -507.58365 -1.168012 -0.47409519 0.0024115632 -3.0323523 -507.58365 0 402789 -507.58365 -507.58365 -0.11996673 -0.075006251 -0.12899483 -0.15589912 -507.58365 0 Loop time of 0.894585 on 1 procs for 378 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.580914007 -507.583651124 -507.583651124 Force two-norm initial, final = 0.768631 0.0002063 Force max component initial, final = 0.60317 0.00012311 Final line search alpha, max atom move = 1 0.00012311 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7667 | 0.7667 | 0.7667 | 0.0 | 85.71 Neigh | 0.054251 | 0.054251 | 0.054251 | 0.0 | 6.06 Comm | 0.019836 | 0.019836 | 0.019836 | 0.0 | 2.22 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.05 Other | | 0.0533 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402789 -507.4993 -507.4993 30.724096 -505.41735 -86.070191 683.65982 -507.4993 0 402800 -507.50111 -507.50111 83.131616 174.91386 -18.283798 92.764783 -507.50111 0 402900 -507.50151 -507.50151 0.37283207 4.3938676 -10.336406 7.0610346 -507.50151 0 403000 -507.50151 -507.50151 -0.50142927 -0.5320773 -0.69648066 -0.27572986 -507.50151 0 403100 -507.50151 -507.50151 -0.27948282 -0.66332207 -0.0045573986 -0.17056898 -507.50151 0 403200 -507.50152 -507.50152 -0.37338134 -0.4389013 -0.30979897 -0.37144375 -507.50152 0 403300 -507.50152 -507.50152 0.0013136288 0.0024027374 0.00022644107 0.0013117079 -507.50152 0 403400 -507.50152 -507.50152 -1.7931356e-08 2.042613e-07 -1.9385415e-07 -6.4201219e-08 -507.50152 0 403500 -507.50152 -507.50152 -1.0189698e-07 -1.7079399e-08 -1.7746661e-07 -1.1114493e-07 -507.50152 0 403518 -507.50152 -507.50152 -5.8791882e-09 -3.9262616e-09 -6.920932e-09 -6.790371e-09 -507.50152 0 Loop time of 1.69192 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.499299507 -507.501515156 -507.501515156 Force two-norm initial, final = 0.702474 1.16673e-11 Force max component initial, final = 0.540045 5.46773e-12 Final line search alpha, max atom move = 1 5.46773e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5099 | 1.5099 | 1.5099 | 0.0 | 89.24 Neigh | 0.039894 | 0.039894 | 0.039894 | 0.0 | 2.36 Comm | 0.034991 | 0.034991 | 0.034991 | 0.0 | 2.07 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.05 Other | | 0.106 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 403518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403518 -507.42823 -507.42823 32.726897 -395.77699 -80.41349 574.37117 -507.42823 0 403600 -507.42979 -507.42979 1.1407506 0.21620558 -0.79784289 4.0038891 -507.42979 0 403700 -507.42979 -507.42979 2.24936 -0.33884301 1.115031 5.9718921 -507.42979 0 403800 -507.42979 -507.42979 1.3991867 2.170476 1.7224009 0.30468319 -507.42979 0 403900 -507.42979 -507.42979 -0.0067588585 -0.017457567 -0.048515541 0.045696532 -507.42979 0 404000 -507.42979 -507.42979 0.00020472369 0.00025669735 -0.00061023879 0.00096771251 -507.42979 0 404023 -507.42979 -507.42979 -3.8624757e-05 -0.0013232779 0.0012488835 -4.1479829e-05 -507.42979 0 Loop time of 1.19073 on 1 procs for 505 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.428233074 -507.429794737 -507.429794737 Force two-norm initial, final = 0.578452 2.37711e-06 Force max component initial, final = 0.453797 1.04579e-06 Final line search alpha, max atom move = 1 1.04579e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0654 | 1.0654 | 1.0654 | 0.0 | 89.48 Neigh | 0.024905 | 0.024905 | 0.024905 | 0.0 | 2.09 Comm | 0.024479 | 0.024479 | 0.024479 | 0.0 | 2.06 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.05 Other | | 0.07521 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404023 -507.37042 -507.37042 56.991287 -229.47338 -65.984154 466.4314 -507.37042 0 404100 -507.37143 -507.37143 0.40522134 3.5787984 -3.663542 1.3004076 -507.37143 0 404200 -507.37143 -507.37143 0.065057782 -0.038241898 -0.86594766 1.0993629 -507.37143 0 404300 -507.37143 -507.37143 0.065463265 -0.0066758564 0.35630177 -0.15323612 -507.37143 0 404400 -507.37143 -507.37143 -0.067121635 -0.04493784 0.059662469 -0.21608953 -507.37143 0 404500 -507.37143 -507.37143 -0.0019210925 -0.0036905664 -0.00071467636 -0.0013580347 -507.37143 0 404600 -507.37143 -507.37143 -1.1302205e-07 9.931375e-07 -1.0162482e-06 -3.1595547e-07 -507.37143 0 404700 -507.37143 -507.37143 -3.2723489e-08 -4.5189269e-08 -2.220692e-08 -3.0774276e-08 -507.37143 0 404800 -507.37143 -507.37143 5.6227509e-09 -1.9826122e-09 6.9810086e-09 1.1869856e-08 -507.37143 0 404821 -507.37143 -507.37143 5.420864e-10 3.0184258e-09 -2.2912367e-09 8.9907004e-10 -507.37143 0 Loop time of 1.80748 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 = -507.370419861 -507.371431613 -507.371431613 Force two-norm initial, final = 0.434482 4.05243e-12 Force max component initial, final = 0.368578 2.38568e-12 Final line search alpha, max atom move = 1 2.38568e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6279 | 1.6279 | 1.6279 | 0.0 | 90.07 Neigh | 0.028138 | 0.028138 | 0.028138 | 0.0 | 1.56 Comm | 0.036883 | 0.036883 | 0.036883 | 0.0 | 2.04 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.05 Other | | 0.1134 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 404821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404821 -507.3286 -507.3286 83.80486 -63.329141 -45.001132 359.74485 -507.3286 0 404900 -507.32916 -507.32916 22.958093 25.081611 28.677104 15.115563 -507.32916 0 405000 -507.32917 -507.32917 0.21612527 0.51398339 -0.13120207 0.2655945 -507.32917 0 405100 -507.32917 -507.32917 -0.28455025 0.44195301 -0.064159762 -1.231444 -507.32917 0 405200 -507.32917 -507.32917 -0.013337044 -0.022821111 0.013335855 -0.030525875 -507.32917 0 405264 -507.32917 -507.32917 0.0098405888 0.0070218131 0.0045670453 0.017932908 -507.32917 0 Loop time of 1.0386 on 1 procs for 443 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.328603883 -507.329168557 -507.329168557 Force two-norm initial, final = 0.306324 1.5685e-05 Force max component initial, final = 0.284319 1.41733e-05 Final line search alpha, max atom move = 1 1.41733e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90595 | 0.90595 | 0.90595 | 0.0 | 87.23 Neigh | 0.045878 | 0.045878 | 0.045878 | 0.0 | 4.42 Comm | 0.022459 | 0.022459 | 0.022459 | 0.0 | 2.16 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.05 Other | | 0.06371 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405264 -507.30393 -507.30393 76.569779 18.032151 -21.556958 233.23414 -507.30393 0 405300 -507.30412 -507.30412 -16.804177 -13.115738 -13.163765 -24.133028 -507.30412 0 405400 -507.30413 -507.30413 -1.3571291 -1.7107093 -1.4250893 -0.93558869 -507.30413 0 405500 -507.30413 -507.30413 -1.7539498 -1.4952866 -2.4916702 -1.2748924 -507.30413 0 405600 -507.30413 -507.30413 -0.88012844 -0.74240976 -0.96536716 -0.9326084 -507.30413 0 405700 -507.30413 -507.30413 -0.18189637 -0.18924491 -0.3157671 -0.040677111 -507.30413 0 405800 -507.30413 -507.30413 7.3704002e-05 0.0020198977 -0.0018538178 5.5032041e-05 -507.30413 0 405900 -507.30413 -507.30413 1.6136809e-06 2.1152436e-06 6.8367285e-06 -4.1109293e-06 -507.30413 0 406000 -507.30413 -507.30413 1.4401236e-07 2.3266058e-07 2.3213856e-07 -3.2762053e-08 -507.30413 0 406100 -507.30413 -507.30413 1.0437801e-09 -9.2109961e-09 -4.2235723e-09 1.6565909e-08 -507.30413 0 406137 -507.30413 -507.30413 -8.2178984e-10 4.0322657e-10 -8.422375e-10 -2.0263586e-09 -507.30413 0 Loop time of 2.00231 on 1 procs for 873 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.303928448 -507.30413236 -507.30413236 Force two-norm initial, final = 0.193442 2.47974e-12 Force max component initial, final = 0.184362 1.60179e-12 Final line search alpha, max atom move = 1 1.60179e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8107 | 1.8107 | 1.8107 | 0.0 | 90.43 Neigh | 0.020845 | 0.020845 | 0.020845 | 0.0 | 1.04 Comm | 0.040765 | 0.040765 | 0.040765 | 0.0 | 2.04 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.05 Other | | 0.1287 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406137 -507.29577 -507.29577 41.961445 38.837597 -0.14077244 87.187511 -507.29577 0 406200 -507.29579 -507.29579 0.051554297 2.6792204 -1.7136863 -0.81087113 -507.29579 0 406300 -507.29579 -507.29579 0.54985354 0.11919755 0.18830039 1.3420627 -507.29579 0 406400 -507.29579 -507.29579 -0.057565759 -0.088482587 -0.035985125 -0.048229565 -507.29579 0 406500 -507.29579 -507.29579 -1.1007251e-05 -6.1305155e-05 -3.9159264e-05 6.7442666e-05 -507.29579 0 406600 -507.29579 -507.29579 -1.9401712e-07 -1.5087531e-07 -1.5270639e-07 -2.7846966e-07 -507.29579 0 406644 -507.29579 -507.29579 2.2631734e-08 1.4718765e-08 3.8023797e-08 1.5152642e-08 -507.29579 0 Loop time of 1.13263 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.295773207 -507.295793534 -507.295793534 Force two-norm initial, final = 0.0768227 3.47647e-11 Force max component initial, final = 0.0689258 3.00611e-11 Final line search alpha, max atom move = 1 3.00611e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0262 | 1.0262 | 1.0262 | 0.0 | 90.60 Neigh | 0.010691 | 0.010691 | 0.010691 | 0.0 | 0.94 Comm | 0.022886 | 0.022886 | 0.022886 | 0.0 | 2.02 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.05 Other | | 0.07214 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406644 -507.30473 -507.30473 0.75166888 54.688637 17.292669 -69.726299 -507.30473 0 406700 -507.30482 -507.30482 -2.6671534 1.9107276 -5.3709211 -4.5412667 -507.30482 0 406800 -507.30482 -507.30482 -0.77100537 -1.8176637 -1.1830603 0.68770788 -507.30482 0 406900 -507.30482 -507.30482 0.39378805 -0.51506066 0.11928973 1.5771351 -507.30482 0 407000 -507.30482 -507.30482 -0.011997074 -0.36892567 0.40149179 -0.068557342 -507.30482 0 407053 -507.30482 -507.30482 -0.0032396104 0.016741839 -0.010412014 -0.016048656 -507.30482 0 Loop time of 0.924565 on 1 procs for 409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.304731854 -507.304817508 -507.304817508 Force two-norm initial, final = 0.0831419 5.23361e-05 Force max component initial, final = 0.0551243 1.36903e-05 Final line search alpha, max atom move = 1 1.36903e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82445 | 0.82445 | 0.82445 | 0.0 | 89.17 Neigh | 0.022052 | 0.022052 | 0.022052 | 0.0 | 2.39 Comm | 0.019365 | 0.019365 | 0.019365 | 0.0 | 2.09 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.05 Other | | 0.05811 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407053 -507.33272 -507.33272 -27.497213 108.5892 31.688103 -222.76894 -507.33272 0 407100 -507.33309 -507.33309 -7.3912823 -29.164857 10.35187 -3.3608608 -507.33309 0 407200 -507.33312 -507.33312 -0.50440344 -0.75857335 -0.7733247 0.018687725 -507.33312 0 407300 -507.33312 -507.33312 -0.40539126 -1.8747564 1.7472623 -1.0886797 -507.33312 0 407400 -507.33312 -507.33312 -0.012914461 -0.0085482448 -0.015095467 -0.015099671 -507.33312 0 407500 -507.33312 -507.33312 0.00051911149 0.00023088239 0.00094515484 0.00038129725 -507.33312 0 407600 -507.33312 -507.33312 2.6750014e-07 4.0840565e-07 1.2816018e-07 2.6593459e-07 -507.33312 0 407700 -507.33312 -507.33312 3.5361335e-09 4.8785766e-09 8.4235754e-09 -2.6937514e-09 -507.33312 0 407800 -507.33312 -507.33312 -6.4809899e-09 -8.4669915e-09 -4.9886154e-09 -5.9873628e-09 -507.33312 0 407814 -507.33312 -507.33312 1.1429666e-09 7.7628534e-10 3.0784981e-10 2.3447647e-09 -507.33312 0 Loop time of 1.75209 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 = -507.332719835 -507.333116077 -507.333116077 Force two-norm initial, final = 0.214895 2.27615e-12 Force max component initial, final = 0.17611 1.85363e-12 Final line search alpha, max atom move = 1 1.85363e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5632 | 1.5632 | 1.5632 | 0.0 | 89.22 Neigh | 0.038777 | 0.038777 | 0.038777 | 0.0 | 2.21 Comm | 0.037336 | 0.037336 | 0.037336 | 0.0 | 2.13 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.05 Other | | 0.1117 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407814 -507.38004 -507.38004 -16.375583 249.60495 45.532175 -344.26387 -507.38004 0 407900 -507.38087 -507.38087 -0.95751019 -3.3710424 0.45461414 0.043897694 -507.38087 0 408000 -507.38087 -507.38087 -0.68003164 0.65793127 -1.4527223 -1.2453039 -507.38087 0 408100 -507.38087 -507.38087 -0.26230409 -0.21417161 0.0367663 -0.60950695 -507.38087 0 408200 -507.38087 -507.38087 0.064608435 0.10156115 0.050482677 0.041781479 -507.38087 0 408292 -507.38087 -507.38087 0.0082798705 0.0061276933 -0.0010749351 0.019786853 -507.38087 0 Loop time of 1.10681 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.38003937 -507.380874296 -507.380874296 Force two-norm initial, final = 0.358611 3.25279e-05 Force max component initial, final = 0.272126 1.56409e-05 Final line search alpha, max atom move = 1 1.56409e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97604 | 0.97604 | 0.97604 | 0.0 | 88.18 Neigh | 0.036041 | 0.036041 | 0.036041 | 0.0 | 3.26 Comm | 0.023632 | 0.023632 | 0.023632 | 0.0 | 2.14 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.05 Other | | 0.07047 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 408292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408292 -507.44488 -507.44488 5.9699559 406.65631 58.701278 -447.44772 -507.44488 0 408300 -507.44584 -507.44584 -116.63919 8.6809416 -127.7762 -230.82231 -507.44584 0 408400 -507.44622 -507.44622 5.4062648 1.4367832 14.080827 0.70118408 -507.44622 0 408500 -507.44623 -507.44623 0.36874131 -0.089759448 0.30197591 0.89400745 -507.44623 0 408600 -507.44623 -507.44623 0.091583635 0.002979599 0.13635694 0.13541437 -507.44623 0 408700 -507.44623 -507.44623 -0.0047422635 0.008984848 -0.008702602 -0.014509037 -507.44623 0 408800 -507.44623 -507.44623 -0.0026878505 -0.0012816844 -0.0057738929 -0.0010079742 -507.44623 0 408900 -507.44623 -507.44623 -6.0401792e-06 -3.3303286e-06 -6.5430359e-06 -8.247173e-06 -507.44623 0 409000 -507.44623 -507.44623 5.9495228e-08 -1.3049502e-07 4.7596603e-08 2.613841e-07 -507.44623 0 409061 -507.44623 -507.44623 -5.4028705e-09 -1.9426367e-08 8.6324885e-09 -5.4147333e-09 -507.44623 0 Loop time of 1.74443 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.444881562 -507.446230831 -507.446230831 Force two-norm initial, final = 0.502969 1.76957e-11 Force max component initial, final = 0.353635 1.53492e-11 Final line search alpha, max atom move = 1 1.53492e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5295 | 1.5295 | 1.5295 | 0.0 | 87.68 Neigh | 0.067396 | 0.067396 | 0.067396 | 0.0 | 3.86 Comm | 0.037889 | 0.037889 | 0.037889 | 0.0 | 2.17 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.05 Other | | 0.1086 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409061 -507.52461 -507.52461 9.667191 518.35215 67.169069 -556.51965 -507.52461 0 409100 -507.52646 -507.52646 -8.3568094 -12.563319 -6.5693628 -5.937746 -507.52646 0 409200 -507.52657 -507.52657 -16.087949 -26.367359 -4.5788255 -17.317663 -507.52657 0 409300 -507.52658 -507.52658 -0.14087799 -0.51330756 0.032401629 0.058271955 -507.52658 0 409400 -507.52658 -507.52658 0.041476194 0.87061771 0.42175262 -1.1679417 -507.52658 0 409500 -507.52658 -507.52658 0.00074967775 -0.0074475918 -0.0010978899 0.010794515 -507.52658 0 409600 -507.52658 -507.52658 5.970327e-05 0.00043464955 0.0002938247 -0.00054936444 -507.52658 0 409700 -507.52658 -507.52658 2.9382826e-05 -3.3924807e-05 7.5011807e-05 4.7061478e-05 -507.52658 0 409800 -507.52658 -507.52658 2.6261317e-08 4.2955725e-07 -3.74243e-07 2.3469704e-08 -507.52658 0 409900 -507.52658 -507.52658 -4.0614509e-08 -3.7628659e-08 -4.6359149e-08 -3.7855719e-08 -507.52658 0 409945 -507.52658 -507.52658 1.5062329e-08 7.578063e-09 1.5882624e-08 2.1726299e-08 -507.52658 0 Loop time of 1.99068 on 1 procs for 884 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.524606518 -507.526578716 -507.526578716 Force two-norm initial, final = 0.629105 2.2296e-11 Force max component initial, final = 0.439765 1.71698e-11 Final line search alpha, max atom move = 1 1.71698e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7633 | 1.7633 | 1.7633 | 0.0 | 88.58 Neigh | 0.057258 | 0.057258 | 0.057258 | 0.0 | 2.88 Comm | 0.0428 | 0.0428 | 0.0428 | 0.0 | 2.15 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.05 Other | | 0.126 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409945 -507.61726 -507.61726 -36.999064 528.26588 55.890261 -695.15333 -507.61726 0 410000 -507.61989 -507.61989 84.639403 82.068733 99.819761 72.029715 -507.61989 0 410100 -507.62 -507.62 -6.3564646 -11.730352 -11.79457 4.4555278 -507.62 0 410200 -507.62 -507.62 -2.0536416 -6.2319038 -3.068214 3.1391929 -507.62 0 410300 -507.62 -507.62 0.1577843 0.027044812 0.19284116 0.25346693 -507.62 0 410374 -507.62 -507.62 -0.00012356774 -4.0474536e-05 -0.0012284036 0.00089817492 -507.62 0 Loop time of 1.05913 on 1 procs for 429 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.617263158 -507.619998977 -507.619998977 Force two-norm initial, final = 0.721427 1.12313e-05 Force max component initial, final = 0.549209 2.92015e-06 Final line search alpha, max atom move = 1 2.92015e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86229 | 0.86229 | 0.86229 | 0.0 | 81.41 Neigh | 0.10869 | 0.10869 | 0.10869 | 0.0 | 10.26 Comm | 0.025914 | 0.025914 | 0.025914 | 0.0 | 2.45 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.05 Other | | 0.06163 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410374 -507.71968 -507.71968 -17.11221 577.38331 56.851525 -685.57146 -507.71968 0 410400 -507.72168 -507.72168 -105.20039 -3.2628972 -220.736 -91.602283 -507.72168 0 410500 -507.72191 -507.72191 -4.9769872 -1.3474343 -2.9425023 -10.641025 -507.72191 0 410600 -507.72191 -507.72191 0.58778577 0.46223083 0.0091505931 1.2919759 -507.72191 0 410700 -507.72191 -507.72191 0.002106845 -0.038929889 -0.10952634 0.15477676 -507.72191 0 410800 -507.72191 -507.72191 -0.11509324 -0.1035457 -0.022448954 -0.21928507 -507.72191 0 410900 -507.72191 -507.72191 -0.0020019771 -0.0030313274 -0.0011604478 -0.001814156 -507.72191 0 411000 -507.72191 -507.72191 -2.7972081e-05 -2.0160602e-05 -3.9386745e-05 -2.4368897e-05 -507.72191 0 411100 -507.72191 -507.72191 -1.4454361e-07 -7.5223172e-08 -2.1800048e-07 -1.4040717e-07 -507.72191 0 411187 -507.72191 -507.72191 2.9399323e-09 7.9450258e-09 2.8063744e-09 -1.9316034e-09 -507.72191 0 Loop time of 1.84506 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.719680335 -507.721912195 -507.721912195 Force two-norm initial, final = 0.73426 1.1631e-11 Force max component initial, final = 0.541511 6.27309e-12 Final line search alpha, max atom move = 1 6.27309e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6492 | 1.6492 | 1.6492 | 0.0 | 89.38 Neigh | 0.036221 | 0.036221 | 0.036221 | 0.0 | 1.96 Comm | 0.038821 | 0.038821 | 0.038821 | 0.0 | 2.10 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.05 Other | | 0.1197 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 411187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411187 -507.82031 -507.82031 54.096703 635.11922 70.927612 -543.75672 -507.82031 0 411200 -507.82136 -507.82136 -14.25967 3.9297099 -12.051823 -34.656898 -507.82136 0 411300 -507.8216 -507.8216 -3.6910892 6.4257483 -12.705748 -4.7932682 -507.8216 0 411400 -507.8216 -507.8216 0.27343445 -2.7750348 0.44638038 3.1489577 -507.8216 0 411500 -507.8216 -507.8216 -0.21980504 0.16069612 -1.0726034 0.25249217 -507.8216 0 411600 -507.8216 -507.8216 -0.2041648 -0.16814962 -0.32568562 -0.11865916 -507.8216 0 411700 -507.8216 -507.8216 -0.00016253992 -7.3042537e-05 -3.4162558e-05 -0.00038041465 -507.8216 0 411800 -507.8216 -507.8216 0.00010857947 7.036475e-05 0.00016620828 8.9165389e-05 -507.8216 0 411900 -507.8216 -507.8216 -1.7654801e-06 -1.603835e-06 -2.1161791e-06 -1.5764264e-06 -507.8216 0 412000 -507.8216 -507.8216 1.9225804e-09 -3.2208732e-08 2.1884971e-08 1.6091503e-08 -507.8216 0 412007 -507.8216 -507.8216 -3.3703828e-09 -1.2200234e-08 -2.1581063e-08 2.3670148e-08 -507.8216 0 Loop time of 1.82839 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.820308549 -507.821600196 -507.821600196 Force two-norm initial, final = 0.677979 2.90125e-11 Force max component initial, final = 0.501578 1.86969e-11 Final line search alpha, max atom move = 1 1.86969e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6235 | 1.6235 | 1.6235 | 0.0 | 88.80 Neigh | 0.047162 | 0.047162 | 0.047162 | 0.0 | 2.58 Comm | 0.0392 | 0.0392 | 0.0392 | 0.0 | 2.14 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.05 Other | | 0.1173 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 51 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412007 -507.91005 -507.91005 50.976874 566.39125 79.371199 -492.83182 -507.91005 0 412100 -507.9111 -507.9111 -14.010179 5.5868557 -13.932001 -33.68539 -507.9111 0 412200 -507.91112 -507.91112 1.2635764 3.3922087 1.7440456 -1.3455252 -507.91112 0 412300 -507.91112 -507.91112 0.9419699 1.0514595 1.755399 0.019051167 -507.91112 0 412400 -507.91112 -507.91112 -0.00053440184 0.016429815 0.055849549 -0.07388257 -507.91112 0 412500 -507.91112 -507.91112 0.0017255609 0.00063849561 0.00089167336 0.0036465138 -507.91112 0 412600 -507.91112 -507.91112 9.9435387e-05 0.00014042149 7.5955023e-05 8.1929649e-05 -507.91112 0 412700 -507.91112 -507.91112 4.464452e-09 8.1746621e-06 -3.309679e-06 -4.8515898e-06 -507.91112 0 412800 -507.91112 -507.91112 -3.480789e-08 5.3601902e-08 -1.2813466e-07 -2.9890917e-08 -507.91112 0 412876 -507.91112 -507.91112 6.2052551e-10 2.9171301e-10 1.5279441e-09 4.191944e-11 -507.91112 0 Loop time of 2.04287 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 = -507.910051241 -507.911121106 -507.911121106 Force two-norm initial, final = 0.609999 3.14581e-12 Force max component initial, final = 0.44727 1.20659e-12 Final line search alpha, max atom move = 1 1.20659e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7487 | 1.7487 | 1.7487 | 0.0 | 85.60 Neigh | 0.12047 | 0.12047 | 0.12047 | 0.0 | 5.90 Comm | 0.04658 | 0.04658 | 0.04658 | 0.0 | 2.28 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.05 Other | | 0.1258 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37198 Ave neighs/atom = 320.672 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 : 412876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412876 -507.98605 -507.98605 -5.4463499 406.92166 94.936856 -518.19757 -507.98605 0 412900 -507.98702 -507.98702 -82.146336 -151.44653 -101.32729 6.3348164 -507.98702 0 413000 -507.98722 -507.98722 4.7139718 -4.5723537 -0.80580749 19.520077 -507.98722 0 413100 -507.98722 -507.98722 1.2425872 1.2859921 2.2285455 0.21322421 -507.98722 0 413200 -507.98722 -507.98722 -0.79027157 -1.3534735 -0.62969125 -0.38764996 -507.98722 0 413300 -507.98722 -507.98722 0.069875513 0.13444467 0.1407526 -0.065570728 -507.98722 0 413400 -507.98722 -507.98722 -0.00042888472 -0.0044865372 -0.010046205 0.013246089 -507.98722 0 413500 -507.98722 -507.98722 -0.00710193 -0.0039375206 -0.0054413679 -0.011926902 -507.98722 0 413600 -507.98722 -507.98722 1.365673e-05 3.1246076e-05 3.3679395e-05 -2.395528e-05 -507.98722 0 413700 -507.98722 -507.98722 3.1123138e-08 1.474024e-07 -1.5044879e-07 9.6415804e-08 -507.98722 0 413732 -507.98722 -507.98722 -1.5311489e-08 -1.8530101e-08 -1.7900059e-08 -9.5043072e-09 -507.98722 0 Loop time of 1.87685 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.986046619 -507.987220609 -507.987220609 Force two-norm initial, final = 0.542286 2.42557e-11 Force max component initial, final = 0.40919 1.46282e-11 Final line search alpha, max atom move = 1 1.46282e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6588 | 1.6588 | 1.6588 | 0.0 | 88.38 Neigh | 0.058733 | 0.058733 | 0.058733 | 0.0 | 3.13 Comm | 0.040358 | 0.040358 | 0.040358 | 0.0 | 2.15 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.05 Other | | 0.1177 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413732 -508.04742 -508.04742 -61.758607 210.81504 117.10805 -513.19891 -508.04742 0 413800 -508.0485 -508.0485 6.287938 4.8508426 7.9060217 6.1069496 -508.0485 0 413900 -508.04853 -508.04853 -1.1504847 -3.080438 -0.6482904 0.27727424 -508.04853 0 414000 -508.04853 -508.04853 -0.94322385 -1.056678 0.12345944 -1.8964529 -508.04853 0 414100 -508.04853 -508.04853 -0.53783509 -0.34283935 -0.57147588 -0.69919004 -508.04853 0 414200 -508.04853 -508.04853 0.0014287829 -0.020397055 0.0095633727 0.015120031 -508.04853 0 414300 -508.04853 -508.04853 0.00015103043 -5.3533499e-06 0.00038410423 7.4340428e-05 -508.04853 0 414400 -508.04853 -508.04853 -1.7910566e-06 9.0763046e-06 -6.5380882e-06 -7.9113863e-06 -508.04853 0 414500 -508.04853 -508.04853 -1.8929601e-08 9.6248446e-08 -8.3541421e-08 -6.9495827e-08 -508.04853 0 414600 -508.04853 -508.04853 -5.1266158e-09 -5.2827618e-09 -2.9498277e-09 -7.1472579e-09 -508.04853 0 414622 -508.04853 -508.04853 -2.7335385e-09 -3.023997e-09 -6.4984136e-10 -4.526777e-09 -508.04853 0 Loop time of 1.97158 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 = -508.047416326 -508.048534249 -508.048534249 Force two-norm initial, final = 0.465774 4.59151e-12 Force max component initial, final = 0.405206 3.57461e-12 Final line search alpha, max atom move = 1 3.57461e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7594 | 1.7594 | 1.7594 | 0.0 | 89.24 Neigh | 0.042994 | 0.042994 | 0.042994 | 0.0 | 2.18 Comm | 0.041643 | 0.041643 | 0.041643 | 0.0 | 2.11 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.06 Other | | 0.1262 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37222 ave 37222 max 37222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37222 Ave neighs/atom = 320.879 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414622 -508.09277 -508.09277 -84.576999 7.5484599 135.36917 -396.64863 -508.09277 0 414700 -508.09341 -508.09341 -28.904877 -7.5833752 -26.562404 -52.568853 -508.09341 0 414800 -508.09342 -508.09342 3.8597257 4.8100452 5.6836733 1.0854586 -508.09342 0 414900 -508.09342 -508.09342 1.4550008 0.63418152 1.1713906 2.5594302 -508.09342 0 415000 -508.09342 -508.09342 -0.06131935 -0.22203036 -0.09498451 0.13305682 -508.09342 0 415100 -508.09342 -508.09342 -0.098118738 -0.21406349 -0.0427169 -0.037575825 -508.09342 0 415200 -508.09342 -508.09342 -0.00044561184 -0.01798222 0.15137156 -0.13472618 -508.09342 0 415300 -508.09342 -508.09342 0.042191127 0.060087914 0.047914598 0.018570871 -508.09342 0 415400 -508.09342 -508.09342 2.5424483e-06 0.00011015673 3.4820723e-05 -0.0001373501 -508.09342 0 415500 -508.09342 -508.09342 -7.7520603e-07 -1.0670968e-06 -3.1483861e-07 -9.436827e-07 -508.09342 0 415560 -508.09342 -508.09342 -4.4046758e-08 -4.8783966e-08 -5.3803819e-08 -2.9552489e-08 -508.09342 0 Loop time of 2.15707 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.092772344 -508.09342071 -508.09342071 Force two-norm initial, final = 0.345034 6.37605e-11 Force max component initial, final = 0.313145 4.24703e-11 Final line search alpha, max atom move = 1 4.24703e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8769 | 1.8769 | 1.8769 | 0.0 | 87.01 Neigh | 0.096079 | 0.096079 | 0.096079 | 0.0 | 4.45 Comm | 0.047687 | 0.047687 | 0.047687 | 0.0 | 2.21 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.05 Other | | 0.135 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37198 Ave neighs/atom = 320.672 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 : 415560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415560 -508.11956 -508.11956 -84.345861 -199.79499 133.86584 -187.10843 -508.11956 0 415600 -508.11971 -508.11971 -7.7471158 -6.7157116 -12.399625 -4.1260107 -508.11971 0 415700 -508.11971 -508.11971 -0.8506363 -2.4405708 -0.036496553 -0.074841534 -508.11971 0 415800 -508.11972 -508.11972 0.31130929 0.89646116 0.51160905 -0.47414235 -508.11972 0 415900 -508.11972 -508.11972 -0.2443432 -0.046780335 -0.37819125 -0.30805802 -508.11972 0 416000 -508.11972 -508.11972 -0.00061470545 0.017398684 -0.013614507 -0.005628293 -508.11972 0 416100 -508.11972 -508.11972 -2.2511414e-05 -8.1059277e-06 -5.8521609e-05 -9.0670514e-07 -508.11972 0 416200 -508.11972 -508.11972 -1.1466645e-05 -1.7583698e-05 -1.1287139e-05 -5.5290989e-06 -508.11972 0 416300 -508.11972 -508.11972 1.1256088e-09 -3.6139412e-08 -4.6605863e-08 8.6122101e-08 -508.11972 0 416400 -508.11972 -508.11972 9.5670485e-10 3.2575541e-09 9.4202416e-10 -1.3294637e-09 -508.11972 0 416418 -508.11972 -508.11972 -9.1779371e-10 6.7687836e-09 -3.7679494e-09 -5.7542154e-09 -508.11972 0 Loop time of 1.9092 on 1 procs for 858 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.119563177 -508.119715148 -508.119715148 Force two-norm initial, final = 0.244803 9.56063e-12 Force max component initial, final = 0.157717 5.34328e-12 Final line search alpha, max atom move = 1 5.34328e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7241 | 1.7241 | 1.7241 | 0.0 | 90.31 Neigh | 0.019872 | 0.019872 | 0.019872 | 0.0 | 1.04 Comm | 0.039344 | 0.039344 | 0.039344 | 0.0 | 2.06 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.06 Other | | 0.1246 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37190 ave 37190 max 37190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37190 Ave neighs/atom = 320.603 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416418 -508.12645 -508.12645 -96.288462 -420.58908 103.76807 27.95563 -508.12645 0 416500 -508.1265 -508.1265 0.024116542 0.11245731 -0.19196103 0.15185335 -508.1265 0 416600 -508.1265 -508.1265 0.012559878 -0.052101682 0.024200851 0.065580466 -508.1265 0 416700 -508.1265 -508.1265 4.4146219e-05 5.6044955e-05 -0.00020980298 0.00028619668 -508.1265 0 416800 -508.1265 -508.1265 1.4896554e-07 -3.021212e-07 -7.9236889e-07 1.5413867e-06 -508.1265 0 416870 -508.1265 -508.1265 -1.6891198e-08 8.9244044e-08 -1.3867474e-07 -1.2428924e-09 -508.1265 0 Loop time of 0.980703 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.126445496 -508.126499582 -508.126499582 Force two-norm initial, final = 0.343183 1.31556e-10 Force max component initial, final = 0.331986 1.09445e-10 Final line search alpha, max atom move = 1 1.09445e-10 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88932 | 0.88932 | 0.88932 | 0.0 | 90.68 Neigh | 0.0068953 | 0.0068953 | 0.0068953 | 0.0 | 0.70 Comm | 0.0201 | 0.0201 | 0.0201 | 0.0 | 2.05 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.05 Other | | 0.06375 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416870 -508.1139 -508.1139 -100.36158 -564.22042 77.661388 185.47428 -508.1139 0 416900 -508.1141 -508.1141 3.5446723 9.2860305 -5.2295611 6.5775476 -508.1141 0 417000 -508.11411 -508.11411 0.23078298 -0.52754167 1.2567507 -0.036860053 -508.11411 0 417100 -508.11411 -508.11411 0.0028661871 0.0034532356 0.0077832905 -0.0026379647 -508.11411 0 417200 -508.11411 -508.11411 0.00021575334 0.00027780472 0.00033423593 3.5219365e-05 -508.11411 0 417300 -508.11411 -508.11411 -2.8962644e-08 -5.0904871e-08 -3.1077619e-08 -4.9054425e-09 -508.11411 0 417400 -508.11411 -508.11411 3.0855913e-09 5.6848648e-10 2.3225918e-09 6.3656957e-09 -508.11411 0 417447 -508.11411 -508.11411 1.3305339e-09 2.4268321e-09 1.6166235e-09 -5.1853827e-11 -508.11411 0 Loop time of 1.29572 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.113897553 -508.114108449 -508.114108449 Force two-norm initial, final = 0.475688 3.80228e-12 Force max component initial, final = 0.445337 1.91589e-12 Final line search alpha, max atom move = 1 1.91589e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1664 | 1.1664 | 1.1664 | 0.0 | 90.02 Neigh | 0.017462 | 0.017462 | 0.017462 | 0.0 | 1.35 Comm | 0.027037 | 0.027037 | 0.027037 | 0.0 | 2.09 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.05 Other | | 0.08395 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 417447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417447 -508.08218 -508.08218 -109.18215 -635.10493 61.202918 246.35557 -508.08218 0 417500 -508.08247 -508.08247 4.8299433 6.8600482 2.534621 5.0951608 -508.08247 0 417600 -508.08248 -508.08248 0.34743287 -0.17435321 0.082257883 1.134394 -508.08248 0 417700 -508.08248 -508.08248 -0.042083375 -0.17781787 -0.0054044219 0.056972162 -508.08248 0 417800 -508.08248 -508.08248 0.00057543317 -0.018631445 0.029133958 -0.0087762128 -508.08248 0 417900 -508.08248 -508.08248 8.1624609e-08 2.2558065e-06 -8.5690086e-07 -1.1540318e-06 -508.08248 0 418000 -508.08248 -508.08248 -5.2956205e-09 -1.2138974e-08 -8.5161684e-11 -3.6627253e-09 -508.08248 0 418047 -508.08248 -508.08248 6.4677113e-09 6.5091049e-09 8.3121215e-09 4.5819076e-09 -508.08248 0 Loop time of 1.34495 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.082177103 -508.082479226 -508.082479226 Force two-norm initial, final = 0.543794 9.88411e-12 Force max component initial, final = 0.501268 6.55953e-12 Final line search alpha, max atom move = 1 6.55953e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2168 | 1.2168 | 1.2168 | 0.0 | 90.47 Neigh | 0.012151 | 0.012151 | 0.012151 | 0.0 | 0.90 Comm | 0.027647 | 0.027647 | 0.027647 | 0.0 | 2.06 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.05 Other | | 0.08747 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418047 -508.01559 -508.01559 192.01894 96.822957 -89.87515 569.109 -508.01559 0 418100 -508.01666 -508.01666 -23.716912 -27.083091 11.453201 -55.520847 -508.01666 0 418200 -508.01669 -508.01669 -0.033326798 -1.5465765 -0.77081011 2.2174063 -508.01669 0 418300 -508.01669 -508.01669 -1.7098768 -1.635248 -1.6956478 -1.7987347 -508.01669 0 418400 -508.01669 -508.01669 0.18792828 -0.58893789 1.9043649 -0.75164218 -508.01669 0 418500 -508.01669 -508.01669 0.25694713 0.014143426 0.32276583 0.43393213 -508.01669 0 418600 -508.01669 -508.01669 0.18127598 0.34586492 -0.047379122 0.24534215 -508.01669 0 418700 -508.01669 -508.01669 0.0048462323 0.0053889567 0.0032571106 0.0058926297 -508.01669 0 418800 -508.01669 -508.01669 5.7720666e-05 -8.9556224e-05 0.00010997041 0.00015274781 -508.01669 0 418900 -508.01669 -508.01669 -4.2792872e-06 -1.2336162e-06 -1.0523593e-06 -1.0551886e-05 -508.01669 0 419000 -508.01669 -508.01669 2.6230895e-08 7.0524003e-08 9.4641049e-09 -1.2954216e-09 -508.01669 0 419100 -508.01669 -508.01669 -2.3763882e-09 -1.8323248e-09 -1.6645933e-09 -3.6322465e-09 -508.01669 0 419102 -508.01669 -508.01669 -6.0526646e-09 5.0906205e-09 -3.9726381e-09 -1.9275976e-08 -508.01669 0 Loop time of 2.36186 on 1 procs for 1055 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.015589708 -508.016687122 -508.016687122 Force two-norm initial, final = 0.482208 1.61022e-11 Force max component initial, final = 0.449162 1.52128e-11 Final line search alpha, max atom move = 1 1.52128e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1161 | 2.1161 | 2.1161 | 0.0 | 89.59 Neigh | 0.043282 | 0.043282 | 0.043282 | 0.0 | 1.83 Comm | 0.049773 | 0.049773 | 0.049773 | 0.0 | 2.11 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.05 Other | | 0.1512 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419102 -507.95578 -507.95578 -137.53226 -695.58779 11.126814 271.86418 -507.95578 0 419200 -507.95614 -507.95614 -5.4257935 -5.0593779 -7.1675221 -4.0504804 -507.95614 0 419300 -507.95614 -507.95614 0.091300031 0.13804366 0.0508576 0.084998837 -507.95614 0 419400 -507.95614 -507.95614 0.10824932 0.195382 -0.015795826 0.1451618 -507.95614 0 419500 -507.95614 -507.95614 -0.0015779079 -0.001699532 -0.0014546592 -0.0015795325 -507.95614 0 419600 -507.95614 -507.95614 -1.2221003e-06 -1.260842e-06 -1.2607532e-06 -1.1447056e-06 -507.95614 0 419677 -507.95614 -507.95614 -5.9537738e-08 -7.5805348e-08 -3.3310725e-08 -6.9497141e-08 -507.95614 0 Loop time of 1.28276 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.955776015 -507.956139757 -507.956139757 Force two-norm initial, final = 0.594292 8.7737e-11 Force max component initial, final = 0.549069 5.98517e-11 Final line search alpha, max atom move = 1 5.98517e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1396 | 1.1396 | 1.1396 | 0.0 | 88.84 Neigh | 0.034715 | 0.034715 | 0.034715 | 0.0 | 2.71 Comm | 0.027463 | 0.027463 | 0.027463 | 0.0 | 2.14 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.05 Other | | 0.08022 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419677 -507.87887 -507.87887 -79.392263 -634.98667 28.446802 368.36308 -507.87887 0 419700 -507.87941 -507.87941 -7.6841986 -17.684573 12.257366 -17.625389 -507.87941 0 419800 -507.87947 -507.87947 0.6225349 1.7386514 -0.44657625 0.57552957 -507.87947 0 419900 -507.87947 -507.87947 0.081458002 0.86824952 -0.15956395 -0.46431157 -507.87947 0 420000 -507.87947 -507.87947 0.0078766629 0.016592973 0.016211523 -0.0091745071 -507.87947 0 420100 -507.87947 -507.87947 5.2185785e-06 -4.4078071e-06 3.2053223e-06 1.685822e-05 -507.87947 0 420146 -507.87947 -507.87947 3.3415396e-08 3.42259e-08 3.8807504e-08 2.7212784e-08 -507.87947 0 Loop time of 1.09967 on 1 procs for 469 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.878869416 -507.879467869 -507.879467869 Force two-norm initial, final = 0.588494 6.74629e-11 Force max component initial, final = 0.501206 3.06284e-11 Final line search alpha, max atom move = 1 3.06284e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97778 | 0.97778 | 0.97778 | 0.0 | 88.92 Neigh | 0.027382 | 0.027382 | 0.027382 | 0.0 | 2.49 Comm | 0.023266 | 0.023266 | 0.023266 | 0.0 | 2.12 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.05 Other | | 0.07054 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420146 -507.79372 -507.79372 70.998865 -446.00832 58.354239 600.65068 -507.79372 0 420200 -507.79517 -507.79517 -17.266728 -9.3650324 -20.907484 -21.527668 -507.79517 0 420300 -507.79522 -507.79522 -1.0926459 -1.0758372 -0.49107399 -1.7110265 -507.79522 0 420400 -507.79522 -507.79522 -0.46101994 0.30392149 -0.97771119 -0.70927011 -507.79522 0 420500 -507.79522 -507.79522 -0.03859708 -0.060156665 -0.018566438 -0.037068137 -507.79522 0 420600 -507.79522 -507.79522 0.012414935 -0.003057404 0.032618435 0.0076837731 -507.79522 0 420700 -507.79522 -507.79522 5.7113447e-05 -0.00086479116 0.00038881196 0.00064731954 -507.79522 0 420800 -507.79522 -507.79522 -2.3156272e-05 -3.1882481e-05 -1.6071911e-05 -2.1514425e-05 -507.79522 0 420893 -507.79522 -507.79522 -6.1234992e-08 2.0255822e-08 -1.9473683e-07 -9.2239711e-09 -507.79522 0 Loop time of 1.67471 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.793723547 -507.795222991 -507.795222991 Force two-norm initial, final = 0.613581 2.19219e-10 Force max component initial, final = 0.474101 1.53716e-10 Final line search alpha, max atom move = 1 1.53716e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4825 | 1.4825 | 1.4825 | 0.0 | 88.52 Neigh | 0.050785 | 0.050785 | 0.050785 | 0.0 | 3.03 Comm | 0.035774 | 0.035774 | 0.035774 | 0.0 | 2.14 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.05 Other | | 0.1046 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 420893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420893 -507.71316 -507.71316 170.8718 -283.72389 69.885228 726.45407 -507.71316 0 420900 -507.71462 -507.71462 -94.725197 -185.79212 -77.135123 -21.248344 -507.71462 0 421000 -507.71525 -507.71525 11.288184 -9.7665932 6.077094 37.554053 -507.71525 0 421100 -507.71527 -507.71527 6.9419197 13.404934 12.888103 -5.4672779 -507.71527 0 421200 -507.71527 -507.71527 3.346544 2.8471709 2.3899315 4.8025295 -507.71527 0 421300 -507.71528 -507.71528 0.18459719 0.19464297 0.1490602 0.21008839 -507.71528 0 421400 -507.71528 -507.71528 0.00091584048 -0.0020846936 0.00071075771 0.0041214573 -507.71528 0 421500 -507.71528 -507.71528 1.0434459e-05 7.7619647e-06 -1.8797647e-06 2.5421176e-05 -507.71528 0 421600 -507.71528 -507.71528 -3.5460934e-09 3.2158192e-07 3.8137894e-07 -7.1359913e-07 -507.71528 0 421698 -507.71528 -507.71528 -4.5945384e-09 -8.7752907e-09 5.4455229e-09 -1.0453847e-08 -507.71528 0 Loop time of 2.00587 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.713162251 -507.715275074 -507.715275074 Force two-norm initial, final = 0.64615 1.30835e-11 Force max component initial, final = 0.573471 8.25192e-12 Final line search alpha, max atom move = 1 8.25192e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6482 | 1.6482 | 1.6482 | 0.0 | 82.17 Neigh | 0.1894 | 0.1894 | 0.1894 | 0.0 | 9.44 Comm | 0.048099 | 0.048099 | 0.048099 | 0.0 | 2.40 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.05 Other | | 0.1189 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37422 ave 37422 max 37422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37422 Ave neighs/atom = 322.603 Neighbor list builds = 219 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 : 421698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421698 -507.64385 -507.64385 177.49441 -188.36128 65.853765 654.99076 -507.64385 0 421700 -507.64394 -507.64394 54.566112 124.73329 95.768653 -56.803604 -507.64394 0 421800 -507.64552 -507.64552 -0.0036646114 -20.598709 5.4046204 15.183095 -507.64552 0 421900 -507.64552 -507.64552 -0.68975961 -0.089007762 -1.6983576 -0.28191352 -507.64552 0 422000 -507.64552 -507.64552 -0.40351844 -0.8327855 -0.50388858 0.12611877 -507.64552 0 422100 -507.64552 -507.64552 -0.12528245 -0.1626006 -0.045630872 -0.16761586 -507.64552 0 422200 -507.64552 -507.64552 -0.0030863726 0.0083487963 -0.023766285 0.0061583705 -507.64552 0 422300 -507.64552 -507.64552 4.5505122e-05 -2.3797064e-05 9.992812e-05 6.038431e-05 -507.64552 0 422400 -507.64552 -507.64552 -4.7043046e-06 -9.3552045e-06 -2.4612398e-06 -2.2964696e-06 -507.64552 0 422500 -507.64552 -507.64552 5.6406833e-09 1.569006e-08 -1.1136754e-08 1.2368744e-08 -507.64552 0 422575 -507.64552 -507.64552 1.164615e-09 3.061027e-09 1.0526248e-09 -6.1980672e-10 -507.64552 0 Loop time of 1.9858 on 1 procs for 877 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.643850772 -507.645523217 -507.645523217 Force two-norm initial, final = 0.564927 3.13749e-12 Force max component initial, final = 0.517168 2.41762e-12 Final line search alpha, max atom move = 1 2.41762e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7574 | 1.7574 | 1.7574 | 0.0 | 88.50 Neigh | 0.060008 | 0.060008 | 0.060008 | 0.0 | 3.02 Comm | 0.042063 | 0.042063 | 0.042063 | 0.0 | 2.12 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.05 Other | | 0.1251 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 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 : 422575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422575 -507.58857 -507.58857 188.61524 -49.332782 62.763363 552.41513 -507.58857 0 422600 -507.58959 -507.58959 80.909473 -27.711188 146.00949 124.43012 -507.58959 0 422700 -507.58971 -507.58971 3.8034717 2.2500014 3.515351 5.6450627 -507.58971 0 422800 -507.58971 -507.58971 0.13003451 -1.0047964 0.76900081 0.62589905 -507.58971 0 422900 -507.58971 -507.58971 -0.01859207 0.29182518 -0.30315763 -0.044443759 -507.58971 0 423000 -507.58971 -507.58971 -0.00069243605 0.00016891557 -6.0217749e-05 -0.002186006 -507.58971 0 423100 -507.58971 -507.58971 -1.8100854e-05 2.8418455e-05 -5.4357656e-05 -2.8363359e-05 -507.58971 0 423200 -507.58971 -507.58971 -5.2859626e-08 8.0982797e-08 8.3279807e-08 -3.2284148e-07 -507.58971 0 423224 -507.58971 -507.58971 4.9940046e-09 5.1844525e-09 5.1818419e-09 4.6157193e-09 -507.58971 0 Loop time of 1.43498 on 1 procs for 649 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.588566618 -507.58970616 -507.58970616 Force two-norm initial, final = 0.459848 1.1886e-11 Force max component initial, final = 0.436274 4.09539e-12 Final line search alpha, max atom move = 1 4.09539e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2782 | 1.2782 | 1.2782 | 0.0 | 89.08 Neigh | 0.035728 | 0.035728 | 0.035728 | 0.0 | 2.49 Comm | 0.030185 | 0.030185 | 0.030185 | 0.0 | 2.10 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.05 Other | | 0.0899 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423224 -507.55019 -507.55019 166.55818 42.354522 49.287899 408.03211 -507.55019 0 423300 -507.55076 -507.55076 8.8074296 9.1638909 -4.0618799 21.320278 -507.55076 0 423400 -507.55077 -507.55077 -1.0366085 -0.22583558 -0.90758289 -1.976407 -507.55077 0 423500 -507.55077 -507.55077 -0.13081533 -0.12992403 -0.18550488 -0.077017082 -507.55077 0 423600 -507.55077 -507.55077 0.026318281 0.056419757 0.012257166 0.010277922 -507.55077 0 423700 -507.55077 -507.55077 6.1387347e-05 -0.00076349262 0.0002879574 0.00065969726 -507.55077 0 423800 -507.55077 -507.55077 -5.2890484e-05 -6.0844097e-05 -6.0891302e-05 -3.6936054e-05 -507.55077 0 423900 -507.55077 -507.55077 -3.3711537e-07 -2.6546333e-07 -1.619078e-07 -5.8397498e-07 -507.55077 0 424000 -507.55077 -507.55077 -1.8982924e-08 -3.8979999e-08 2.3867765e-09 -2.035555e-08 -507.55077 0 424051 -507.55077 -507.55077 2.5423942e-09 3.2175714e-09 4.5474536e-09 -1.3784229e-10 -507.55077 0 Loop time of 1.87525 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.550187859 -507.550765915 -507.550765915 Force two-norm initial, final = 0.33826 5.30842e-12 Force max component initial, final = 0.322319 3.59284e-12 Final line search alpha, max atom move = 1 3.59284e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6835 | 1.6835 | 1.6835 | 0.0 | 89.77 Neigh | 0.032157 | 0.032157 | 0.032157 | 0.0 | 1.71 Comm | 0.038886 | 0.038886 | 0.038886 | 0.0 | 2.07 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.06 Other | | 0.1195 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 424051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424051 -507.5291 -507.5291 86.82259 26.159988 23.621528 210.68625 -507.5291 0 424100 -507.52923 -507.52923 -12.418493 -5.3181693 -16.022403 -15.914905 -507.52923 0 424200 -507.52923 -507.52923 -1.8462554 -2.9641438 -5.7797436 3.2051212 -507.52923 0 424300 -507.52923 -507.52923 -0.25436351 -0.38980312 -0.60940081 0.2361134 -507.52923 0 424400 -507.52923 -507.52923 -0.087594074 0.24925514 -0.23732789 -0.27470946 -507.52923 0 424500 -507.52923 -507.52923 -0.0024866515 -0.004866807 4.6043936e-06 -0.0025977519 -507.52923 0 424600 -507.52923 -507.52923 -4.1124695e-05 -6.4472247e-05 -5.4650638e-05 -4.2511991e-06 -507.52923 0 424700 -507.52923 -507.52923 -6.0034963e-07 1.8287929e-06 2.9472448e-06 -6.5770867e-06 -507.52923 0 424800 -507.52923 -507.52923 -1.3556722e-08 2.9668886e-07 3.6254795e-08 -3.7361382e-07 -507.52923 0 424900 -507.52923 -507.52923 1.0160723e-09 -5.9781095e-11 1.576428e-09 1.5315701e-09 -507.52923 0 424902 -507.52923 -507.52923 1.6203436e-09 4.8943358e-09 -6.4631492e-10 6.1301003e-10 -507.52923 0 Loop time of 1.94605 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.529101893 -507.529234098 -507.529234098 Force two-norm initial, final = 0.173051 4.19431e-12 Force max component initial, final = 0.16646 3.86725e-12 Final line search alpha, max atom move = 1 3.86725e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.746 | 1.746 | 1.746 | 0.0 | 89.72 Neigh | 0.03386 | 0.03386 | 0.03386 | 0.0 | 1.74 Comm | 0.040222 | 0.040222 | 0.040222 | 0.0 | 2.07 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.05 Other | | 0.1247 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 424902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424902 -507.52478 -507.52478 -4.3052488 -0.97486617 -9.348412 -2.5924683 -507.52478 0 425000 -507.52481 -507.52481 -0.41335823 -1.9108951 3.4926089 -2.8217885 -507.52481 0 425100 -507.52481 -507.52481 1.0033587 3.3160107 -1.8377266 1.5317921 -507.52481 0 425200 -507.52481 -507.52481 -0.21102555 -1.421337 0.58824325 0.20001707 -507.52481 0 425300 -507.52481 -507.52481 0.053216307 0.084192446 0.14331925 -0.067862777 -507.52481 0 425329 -507.52481 -507.52481 -0.031730931 -0.022291952 0.0013375554 -0.074238398 -507.52481 0 Loop time of 0.967874 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 = -507.524777031 -507.524809307 -507.524809307 Force two-norm initial, final = 0.0267612 6.49601e-05 Force max component initial, final = 0.0122637 5.86595e-05 Final line search alpha, max atom move = 1 5.86595e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87763 | 0.87763 | 0.87763 | 0.0 | 90.68 Neigh | 0.0075574 | 0.0075574 | 0.0075574 | 0.0 | 0.78 Comm | 0.019653 | 0.019653 | 0.019653 | 0.0 | 2.03 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.05 Other | | 0.06243 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 425329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425329 -507.53842 -507.53842 -94.441003 -25.611069 -44.880625 -212.83131 -507.53842 0 425400 -507.53874 -507.53874 -1.1386713 -0.41992749 -0.38139269 -2.6146938 -507.53874 0 425500 -507.53874 -507.53874 1.594091 4.8784913 1.305894 -1.4021122 -507.53874 0 425600 -507.53874 -507.53874 0.54039475 -0.45961379 1.0412151 1.0395829 -507.53874 0 425700 -507.53874 -507.53874 -0.027344281 -0.032465525 -0.037296297 -0.012271022 -507.53874 0 425800 -507.53874 -507.53874 -8.8615127e-05 -6.7010156e-05 -0.00010281894 -9.6016289e-05 -507.53874 0 425900 -507.53874 -507.53874 2.6399779e-06 5.0314031e-06 5.9336313e-06 -3.0451007e-06 -507.53874 0 426000 -507.53874 -507.53874 -1.3441764e-08 -2.7490576e-08 -1.2082073e-08 -7.5264388e-10 -507.53874 0 426033 -507.53874 -507.53874 1.1743618e-08 1.1720943e-08 1.6418041e-08 7.0918683e-09 -507.53874 0 Loop time of 1.57448 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.538423317 -507.538744397 -507.538744397 Force two-norm initial, final = 0.188238 1.70042e-11 Force max component initial, final = 0.168168 1.29712e-11 Final line search alpha, max atom move = 1 1.29712e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4201 | 1.4201 | 1.4201 | 0.0 | 90.19 Neigh | 0.022358 | 0.022358 | 0.022358 | 0.0 | 1.42 Comm | 0.031997 | 0.031997 | 0.031997 | 0.0 | 2.03 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.05 Other | | 0.09905 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426033 -507.57101 -507.57101 -132.17976 53.114397 -73.470303 -376.18337 -507.57101 0 426100 -507.57183 -507.57183 13.112593 -9.6174162 62.258715 -13.303518 -507.57183 0 426200 -507.57185 -507.57185 2.699152 0.060493415 2.9278877 5.1090749 -507.57185 0 426300 -507.57185 -507.57185 -0.47277304 0.3663121 -1.6123914 -0.17223983 -507.57185 0 426400 -507.57185 -507.57185 0.48373084 0.45876578 0.53431176 0.45811499 -507.57185 0 426500 -507.57185 -507.57185 0.31352366 0.10433559 0.56492385 0.27131154 -507.57185 0 426600 -507.57185 -507.57185 0.015158271 0.0066585309 0.04382749 -0.0050112063 -507.57185 0 426700 -507.57185 -507.57185 0.0072236679 0.0080206407 0.0043194143 0.0093309487 -507.57185 0 426800 -507.57185 -507.57185 -0.0017093462 -0.0060038447 0.0024695001 -0.0015936939 -507.57185 0 426900 -507.57185 -507.57185 -1.4107269e-08 1.5686531e-06 1.4351281e-06 -3.046103e-06 -507.57185 0 427000 -507.57185 -507.57185 1.2295677e-09 7.3133283e-09 -8.4475001e-10 -2.7798751e-09 -507.57185 0 427014 -507.57185 -507.57185 -2.0846685e-09 -2.4350891e-09 -3.4377352e-09 -3.811812e-10 -507.57185 0 Loop time of 2.20013 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.571009445 -507.571848934 -507.571848934 Force two-norm initial, final = 0.326995 4.03943e-12 Force max component initial, final = 0.297203 2.71553e-12 Final line search alpha, max atom move = 1 2.71553e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9696 | 1.9696 | 1.9696 | 0.0 | 89.52 Neigh | 0.04628 | 0.04628 | 0.04628 | 0.0 | 2.10 Comm | 0.045719 | 0.045719 | 0.045719 | 0.0 | 2.08 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.05 Other | | 0.1372 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 427014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427014 -507.6213 -507.6213 -126.68069 200.63948 -89.619216 -491.06232 -507.6213 0 427100 -507.62264 -507.62264 -24.191536 -21.159472 -63.010077 11.594941 -507.62264 0 427200 -507.62269 -507.62269 6.5239384 -8.093725 4.3349825 23.330558 -507.62269 0 427300 -507.6227 -507.6227 3.1019102 5.9034398 3.7140955 -0.31180477 -507.6227 0 427400 -507.6227 -507.6227 0.38554804 0.35178452 0.53037052 0.27448908 -507.6227 0 427500 -507.6227 -507.6227 -0.035429229 -0.016700182 -0.05497264 -0.034614863 -507.6227 0 427600 -507.6227 -507.6227 -0.0064426112 -4.9507503e-05 -0.007744214 -0.011534112 -507.6227 0 427700 -507.6227 -507.6227 -1.9381099e-05 -2.8000112e-05 -1.4414973e-05 -1.5728212e-05 -507.6227 0 427800 -507.6227 -507.6227 -4.8557385e-07 -4.0306035e-07 -3.928542e-07 -6.6080702e-07 -507.6227 0 427900 -507.6227 -507.6227 1.0839664e-08 1.8991491e-09 -1.6657545e-09 3.2285599e-08 -507.6227 0 428000 -507.6227 -507.6227 -1.8404392e-09 -1.2269473e-10 -3.9079596e-09 -1.4906632e-09 -507.6227 0 428038 -507.6227 -507.6227 -1.1159424e-09 -1.8737113e-09 -8.562727e-10 -6.1784321e-10 -507.6227 0 Loop time of 2.53301 on 1 procs for 1024 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.621300515 -507.622699534 -507.622699534 Force two-norm initial, final = 0.450075 2.00916e-12 Force max component initial, final = 0.387885 1.47961e-12 Final line search alpha, max atom move = 1 1.47961e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.092 | 2.092 | 2.092 | 0.0 | 82.59 Neigh | 0.23274 | 0.23274 | 0.23274 | 0.0 | 9.19 Comm | 0.059865 | 0.059865 | 0.059865 | 0.0 | 2.36 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.05 Other | | 0.1469 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 284 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428038 -507.68689 -507.68689 -124.61404 313.02392 -102.55228 -584.31377 -507.68689 0 428100 -507.68873 -507.68873 39.607405 36.508458 -27.084378 109.39814 -507.68873 0 428200 -507.68884 -507.68884 0.2139459 0.30189125 0.62038517 -0.28043871 -507.68884 0 428300 -507.68884 -507.68884 0.38119562 0.37628714 0.56236719 0.20493253 -507.68884 0 428400 -507.68884 -507.68884 -0.23420519 -0.15818651 -0.21553306 -0.32889601 -507.68884 0 428500 -507.68884 -507.68884 -7.6680103e-07 9.5849563e-05 -0.00010393095 5.7809863e-06 -507.68884 0 428600 -507.68884 -507.68884 -5.4561228e-07 4.8708341e-09 -1.1831222e-06 -4.5858547e-07 -507.68884 0 428680 -507.68884 -507.68884 -1.1284595e-08 -5.7214413e-08 1.0388149e-08 1.2972481e-08 -507.68884 0 Loop time of 1.52619 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 = -507.686890212 -507.688843453 -507.688843453 Force two-norm initial, final = 0.557749 4.7921e-11 Force max component initial, final = 0.461439 4.51669e-11 Final line search alpha, max atom move = 1 4.51669e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3381 | 1.3381 | 1.3381 | 0.0 | 87.68 Neigh | 0.060369 | 0.060369 | 0.060369 | 0.0 | 3.96 Comm | 0.032696 | 0.032696 | 0.032696 | 0.0 | 2.14 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.05 Other | | 0.09405 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 428680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428680 -507.76412 -507.76412 -69.03904 449.72295 -103.19329 -553.64678 -507.76412 0 428700 -507.76551 -507.76551 -121.70918 -145.09527 -136.63395 -83.398321 -507.76551 0 428800 -507.76573 -507.76573 -37.653544 -35.091038 -21.061316 -56.808279 -507.76573 0 428900 -507.76575 -507.76575 -0.059791629 4.8579794 6.9494914 -11.986846 -507.76575 0 429000 -507.76576 -507.76576 0.45078825 -0.58226017 -0.59496186 2.5295868 -507.76576 0 429100 -507.76576 -507.76576 -0.33784724 -0.38495091 -0.16218289 -0.46640791 -507.76576 0 429200 -507.76576 -507.76576 -0.048123129 -0.059799922 -0.060432119 -0.024137344 -507.76576 0 429300 -507.76576 -507.76576 -9.2698725e-05 -0.00054518323 -0.00010131547 0.00036840253 -507.76576 0 429400 -507.76576 -507.76576 1.4098591e-06 -1.7872882e-05 -1.7089826e-05 3.9192286e-05 -507.76576 0 429500 -507.76576 -507.76576 5.7999141e-08 -1.9513539e-08 -1.9800675e-07 3.9151772e-07 -507.76576 0 429600 -507.76576 -507.76576 1.2874031e-08 2.3343297e-08 -2.6431401e-09 1.7921937e-08 -507.76576 0 429700 -507.76576 -507.76576 1.3174069e-09 5.0700976e-09 3.2514935e-09 -4.3693705e-09 -507.76576 0 429800 -507.76576 -507.76576 3.3029879e-09 6.613757e-09 1.8265029e-09 1.4687039e-09 -507.76576 0 429868 -507.76576 -507.76576 4.4854188e-10 -1.4018951e-10 5.1099808e-10 9.7481707e-10 -507.76576 0 Loop time of 2.88232 on 1 procs for 1188 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.764117889 -507.765756157 -507.765756157 Force two-norm initial, final = 0.592166 1.83289e-12 Force max component initial, final = 0.437115 7.69707e-13 Final line search alpha, max atom move = 1 7.69707e-13 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4579 | 2.4579 | 2.4579 | 0.0 | 85.27 Neigh | 0.18629 | 0.18629 | 0.18629 | 0.0 | 6.46 Comm | 0.064352 | 0.064352 | 0.064352 | 0.0 | 2.23 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.05 Other | | 0.1721 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 220 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 : 429868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429868 -507.8416 -507.8416 74.930957 655.50996 -69.884655 -360.83244 -507.8416 0 429900 -507.84226 -507.84226 -2.6492198 3.8929604 -4.8242201 -7.0163996 -507.84226 0 430000 -507.84229 -507.84229 3.1881357 2.6416111 -0.5648036 7.4875997 -507.84229 0 430100 -507.84229 -507.84229 2.0550848 0.13116161 2.1065592 3.9275336 -507.84229 0 430200 -507.84229 -507.84229 -0.62150967 -1.2284697 -3.0660577 2.4299983 -507.84229 0 430300 -507.84229 -507.84229 0.0065231469 -0.01899641 0.039849116 -0.0012832653 -507.84229 0 430400 -507.84229 -507.84229 -0.0047888453 0.0047809262 -0.016275152 -0.0028723099 -507.84229 0 430500 -507.84229 -507.84229 -0.0037924582 -0.0016358913 -0.0070260781 -0.0027154052 -507.84229 0 430600 -507.84229 -507.84229 -4.0024117e-05 -0.00011979037 0.00017487503 -0.00017515701 -507.84229 0 430700 -507.84229 -507.84229 4.5738677e-09 9.0179515e-08 -6.6454819e-08 -1.0003092e-08 -507.84229 0 430745 -507.84229 -507.84229 2.3236369e-09 3.2060084e-09 8.1077597e-09 -4.3428575e-09 -507.84229 0 Loop time of 2.0431 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.841604051 -507.842292033 -507.842292033 Force two-norm initial, final = 0.602063 8.27051e-12 Force max component initial, final = 0.51745 6.40068e-12 Final line search alpha, max atom move = 1 6.40068e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8416 | 1.8416 | 1.8416 | 0.0 | 90.14 Neigh | 0.029401 | 0.029401 | 0.029401 | 0.0 | 1.44 Comm | 0.041711 | 0.041711 | 0.041711 | 0.0 | 2.04 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.05 Other | | 0.1291 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 430745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430745 -507.90887 -507.90887 140.68794 725.9127 -32.096881 -271.752 -507.90887 0 430800 -507.90926 -507.90926 4.551349 -20.552139 22.849129 11.357057 -507.90926 0 430900 -507.90928 -507.90928 -0.39170238 -1.7198359 1.5603368 -1.0156081 -507.90928 0 431000 -507.90928 -507.90928 0.88877416 0.67659137 1.4334253 0.55630584 -507.90928 0 431100 -507.90928 -507.90928 0.21835421 0.19798485 0.24175675 0.21532102 -507.90928 0 431200 -507.90928 -507.90928 -0.0010379066 -0.0014665293 -0.00080440494 -0.00084278548 -507.90928 0 431300 -507.90928 -507.90928 -1.5466709e-05 2.1674424e-06 -2.0655288e-05 -2.7912281e-05 -507.90928 0 431357 -507.90928 -507.90928 2.0112794e-07 1.9191947e-07 2.242962e-07 1.8716814e-07 -507.90928 0 Loop time of 1.41683 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.908865682 -507.909278053 -507.909278053 Force two-norm initial, final = 0.616528 3.23022e-10 Force max component initial, final = 0.573008 1.77074e-10 Final line search alpha, max atom move = 1 1.77074e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2707 | 1.2707 | 1.2707 | 0.0 | 89.68 Neigh | 0.027265 | 0.027265 | 0.027265 | 0.0 | 1.92 Comm | 0.028951 | 0.028951 | 0.028951 | 0.0 | 2.04 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.05 Other | | 0.0891 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431357 -507.96296 -507.96296 140.19995 684.48547 -9.0986122 -254.787 -507.96296 0 431400 -507.96333 -507.96333 -41.358688 -27.184901 -49.912474 -46.978688 -507.96333 0 431500 -507.96335 -507.96335 -0.62710593 -1.128996 -0.34721156 -0.40511025 -507.96335 0 431600 -507.96335 -507.96335 -0.37879071 -0.28616498 -0.46922977 -0.38097739 -507.96335 0 431700 -507.96335 -507.96335 -0.21028509 -0.20367097 -0.21064935 -0.21653495 -507.96335 0 431800 -507.96335 -507.96335 8.4271956e-05 8.1345844e-05 0.00010242825 6.9041774e-05 -507.96335 0 431900 -507.96335 -507.96335 3.1977027e-08 -1.0737781e-07 1.4587843e-07 5.7430465e-08 -507.96335 0 431999 -507.96335 -507.96335 1.0758664e-09 3.291925e-09 -9.8622488e-10 9.2189899e-10 -507.96335 0 Loop time of 1.48487 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.962961464 -507.963350693 -507.963350693 Force two-norm initial, final = 0.580632 3.77667e-12 Force max component initial, final = 0.54032 2.5979e-12 Final line search alpha, max atom move = 1 2.5979e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3171 | 1.3171 | 1.3171 | 0.0 | 88.70 Neigh | 0.044422 | 0.044422 | 0.044422 | 0.0 | 2.99 Comm | 0.030881 | 0.030881 | 0.030881 | 0.0 | 2.08 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.05 Other | | 0.09159 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 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 : 431999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431999 -508.00356 -508.00356 103.41626 561.94028 -9.5341039 -242.1574 -508.00356 0 432000 -508.00362 -508.00362 -134.59833 -91.082253 -191.01064 -121.7021 -508.00362 0 432100 -508.00392 -508.00392 5.3110271 6.9662668 5.7475466 3.2192678 -508.00392 0 432200 -508.00392 -508.00392 0.0022243939 -0.023428846 -0.015880844 0.045982872 -508.00392 0 432300 -508.00392 -508.00392 0.012804751 0.0081829453 0.017952272 0.012279035 -508.00392 0 432400 -508.00392 -508.00392 1.4498908e-05 -0.00023088376 0.00023085675 4.352374e-05 -508.00392 0 432500 -508.00392 -508.00392 2.886139e-09 3.6114398e-08 -5.8170467e-08 3.0714486e-08 -508.00392 0 432600 -508.00392 -508.00392 9.1329121e-09 1.3661371e-08 1.280434e-08 9.3302518e-10 -508.00392 0 432676 -508.00392 -508.00392 4.5624002e-08 2.2725447e-08 5.0084023e-08 6.4062536e-08 -508.00392 0 Loop time of 1.54584 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.003559623 -508.003918547 -508.003918547 Force two-norm initial, final = 0.4877 6.69895e-11 Force max component initial, final = 0.443595 5.05789e-11 Final line search alpha, max atom move = 1 5.05789e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3783 | 1.3783 | 1.3783 | 0.0 | 89.16 Neigh | 0.039143 | 0.039143 | 0.039143 | 0.0 | 2.53 Comm | 0.031968 | 0.031968 | 0.031968 | 0.0 | 2.07 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.05 Other | | 0.09548 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37154 ave 37154 max 37154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37154 Ave neighs/atom = 320.293 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432676 -508.02977 -508.02977 52.727804 361.28507 -27.885229 -175.21643 -508.02977 0 432700 -508.02993 -508.02993 -14.168832 -23.808354 -5.8734641 -12.824678 -508.02993 0 432800 -508.02995 -508.02995 -1.2945363 -1.0435191 -2.8377499 -0.0023398189 -508.02995 0 432900 -508.02996 -508.02996 0.13564299 -0.38719705 -0.69502125 1.4891473 -508.02996 0 433000 -508.02996 -508.02996 1.2770537 0.7521504 1.617186 1.4618247 -508.02996 0 433100 -508.02996 -508.02996 0.02298561 -0.028029487 -0.034837571 0.13182389 -508.02996 0 433200 -508.02996 -508.02996 2.8399383e-06 2.0949436e-05 -1.2142972e-05 -2.8664941e-07 -508.02996 0 433300 -508.02996 -508.02996 1.5392082e-07 3.6917191e-07 -1.9385783e-07 2.8644838e-07 -508.02996 0 433377 -508.02996 -508.02996 7.4801666e-09 7.6313133e-09 5.3488372e-09 9.4603495e-09 -508.02996 0 Loop time of 1.59811 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.02977406 -508.029955664 -508.029955664 Force two-norm initial, final = 0.321275 1.27033e-11 Force max component initial, final = 0.285198 7.46873e-12 Final line search alpha, max atom move = 1 7.46873e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4368 | 1.4368 | 1.4368 | 0.0 | 89.91 Neigh | 0.027992 | 0.027992 | 0.027992 | 0.0 | 1.75 Comm | 0.032534 | 0.032534 | 0.032534 | 0.0 | 2.04 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.05 Other | | 0.0998 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37166 ave 37166 max 37166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37166 Ave neighs/atom = 320.397 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433377 -508.03937 -508.03937 32.57435 139.35666 -32.678626 -8.9549879 -508.03937 0 433400 -508.03939 -508.03939 -6.8022836 9.8314691 -6.9285371 -23.309783 -508.03939 0 433500 -508.03939 -508.03939 -1.9837583 -1.2933779 -2.2992427 -2.3586542 -508.03939 0 433600 -508.03939 -508.03939 -0.58205703 -0.96272575 -0.57705341 -0.20639192 -508.03939 0 433700 -508.03939 -508.03939 -0.067890929 -0.22509867 -0.17175346 0.19317934 -508.03939 0 433800 -508.03939 -508.03939 -0.051821528 -0.05446358 -0.045292649 -0.055708355 -508.03939 0 433900 -508.03939 -508.03939 -0.00036807782 -1.6928496e-05 0.00036344038 -0.0014507453 -508.03939 0 434000 -508.03939 -508.03939 1.2766468e-06 9.7130037e-06 4.6181529e-06 -1.0501216e-05 -508.03939 0 434100 -508.03939 -508.03939 -2.5010505e-10 5.3406199e-09 -9.3369279e-09 3.2459929e-09 -508.03939 0 434200 -508.03939 -508.03939 -9.3514993e-09 -1.2486704e-08 -9.0413448e-09 -6.5264491e-09 -508.03939 0 434223 -508.03939 -508.03939 6.6744426e-09 6.2670322e-09 8.6888749e-09 5.0674208e-09 -508.03939 0 Loop time of 1.95414 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.03937214 -508.039392572 -508.039392572 Force two-norm initial, final = 0.114332 9.89785e-12 Force max component initial, final = 0.110007 6.85926e-12 Final line search alpha, max atom move = 1 6.85926e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7848 | 1.7848 | 1.7848 | 0.0 | 91.33 Neigh | 0.003057 | 0.003057 | 0.003057 | 0.0 | 0.16 Comm | 0.038693 | 0.038693 | 0.038693 | 0.0 | 1.98 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.06 Other | | 0.1263 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37182 ave 37182 max 37182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37182 Ave neighs/atom = 320.534 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434223 -508.03076 -508.03076 55.261215 -38.739112 -14.952238 219.47499 -508.03076 0 434300 -508.031 -508.031 17.389507 16.378757 9.1784409 26.611322 -508.031 0 434400 -508.03101 -508.03101 -2.4851368 -3.3982466 -6.8173798 2.760216 -508.03101 0 434500 -508.03101 -508.03101 -0.58935017 -0.89813141 -2.5809282 1.7110091 -508.03101 0 434600 -508.03101 -508.03101 0.37306278 -0.059675364 0.65063045 0.52823326 -508.03101 0 434700 -508.03101 -508.03101 -0.025095425 -0.012820012 0.079564023 -0.14203029 -508.03101 0 434800 -508.03101 -508.03101 -0.00021806787 -0.00032300906 -0.00033117548 -1.9077513e-08 -508.03101 0 434900 -508.03101 -508.03101 8.177942e-05 8.0992167e-05 5.24196e-05 0.00011192649 -508.03101 0 435000 -508.03101 -508.03101 -1.5295975e-08 4.1454191e-07 -7.7608359e-08 -3.8282148e-07 -508.03101 0 435026 -508.03101 -508.03101 3.6652169e-08 5.7932307e-08 3.5872487e-08 1.6151715e-08 -508.03101 0 Loop time of 2.00522 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.030762166 -508.031013492 -508.031013492 Force two-norm initial, final = 0.187282 5.55317e-11 Force max component initial, final = 0.173255 4.57368e-11 Final line search alpha, max atom move = 1 4.57368e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7051 | 1.7051 | 1.7051 | 0.0 | 85.03 Neigh | 0.13447 | 0.13447 | 0.13447 | 0.0 | 6.71 Comm | 0.04465 | 0.04465 | 0.04465 | 0.0 | 2.23 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.05 Other | | 0.1198 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37198 Ave neighs/atom = 320.672 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 : 435026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435026 -508.00425 -508.00425 59.603338 -213.94049 -1.9942502 394.74475 -508.00425 0 435100 -508.00496 -508.00496 44.979633 67.530359 16.880595 50.527945 -508.00496 0 435200 -508.00497 -508.00497 0.092869312 0.63377298 -0.12781704 -0.227348 -508.00497 0 435300 -508.00497 -508.00497 0.14899462 0.17243304 0.093655112 0.18089571 -508.00497 0 435400 -508.00497 -508.00497 0.0022738719 -0.0058346354 -0.0020741698 0.014730421 -508.00497 0 435500 -508.00497 -508.00497 -0.00031130058 -0.0003493133 -1.4804056e-06 -0.00058310805 -508.00497 0 435600 -508.00497 -508.00497 -2.7684884e-06 -6.0138442e-05 4.8193692e-06 4.7013608e-05 -508.00497 0 435700 -508.00497 -508.00497 -3.0578759e-06 -3.6135497e-05 -3.3340165e-05 6.0302035e-05 -508.00497 0 435800 -508.00497 -508.00497 1.7167554e-08 -7.5095983e-08 3.8208894e-08 8.8389752e-08 -508.00497 0 435801 -508.00497 -508.00497 1.3038113e-08 -1.0735949e-07 5.017017e-07 -3.5522787e-07 -508.00497 0 Loop time of 1.77728 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.004247735 -508.004967623 -508.004967623 Force two-norm initial, final = 0.370619 4.94175e-10 Force max component initial, final = 0.311636 3.96098e-10 Final line search alpha, max atom move = 1 3.96098e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6065 | 1.6065 | 1.6065 | 0.0 | 90.39 Neigh | 0.02024 | 0.02024 | 0.02024 | 0.0 | 1.14 Comm | 0.036154 | 0.036154 | 0.036154 | 0.0 | 2.03 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.05 Other | | 0.1133 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 435801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435801 -507.9607 -507.9607 11.106445 -400.96627 -11.866709 446.15232 -507.9607 0 435900 -507.96159 -507.96159 3.1067003 4.1734579 3.2573738 1.8892694 -507.96159 0 436000 -507.96159 -507.96159 -0.24112961 -0.37999973 -0.095385324 -0.24800376 -507.96159 0 436100 -507.96159 -507.96159 0.00019428106 0.000659613 0.00059134743 -0.00066811724 -507.96159 0 436200 -507.96159 -507.96159 3.7567784e-07 -2.4335259e-10 3.0167445e-07 8.2560243e-07 -507.96159 0 436300 -507.96159 -507.96159 1.1085443e-07 2.0971316e-07 -4.5396313e-08 1.6824646e-07 -507.96159 0 436385 -507.96159 -507.96159 -4.891918e-10 -4.1478884e-09 -1.4866935e-09 4.1670065e-09 -507.96159 0 Loop time of 1.35398 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.960697907 -507.961591387 -507.961591387 Force two-norm initial, final = 0.489538 6.64408e-12 Force max component initial, final = 0.352255 3.28959e-12 Final line search alpha, max atom move = 1 3.28959e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2066 | 1.2066 | 1.2066 | 0.0 | 89.11 Neigh | 0.034122 | 0.034122 | 0.034122 | 0.0 | 2.52 Comm | 0.028609 | 0.028609 | 0.028609 | 0.0 | 2.11 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.05 Other | | 0.08387 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37230 ave 37230 max 37230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37230 Ave neighs/atom = 320.948 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436385 -507.90034 -507.90034 -68.606901 -570.50373 -41.706212 406.38924 -507.90034 0 436400 -507.90101 -507.90101 -32.275284 -74.119142 -24.245821 1.5391114 -507.90101 0 436500 -507.9011 -507.9011 1.0999364 1.4699242 1.3886337 0.44125126 -507.9011 0 436600 -507.9011 -507.9011 0.034547944 0.21408364 -0.054489149 -0.055950659 -507.9011 0 436700 -507.9011 -507.9011 -6.7437826e-05 -0.00052403316 -0.00024521714 0.00056693682 -507.9011 0 436800 -507.9011 -507.9011 -6.7224953e-07 6.9161219e-06 -3.6679447e-06 -5.2649257e-06 -507.9011 0 436900 -507.9011 -507.9011 2.1150452e-10 -9.0465971e-10 8.8527935e-10 6.5389392e-10 -507.9011 0 436905 -507.9011 -507.9011 5.3039473e-10 9.9450342e-10 1.0782745e-09 -4.8159373e-10 -507.9011 0 Loop time of 1.18182 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.900338835 -507.90110028 -507.90110028 Force two-norm initial, final = 0.566049 2.11864e-12 Force max component initial, final = 0.450467 8.51354e-13 Final line search alpha, max atom move = 1 8.51354e-13 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0613 | 1.0613 | 1.0613 | 0.0 | 89.80 Neigh | 0.021843 | 0.021843 | 0.021843 | 0.0 | 1.85 Comm | 0.024091 | 0.024091 | 0.024091 | 0.0 | 2.04 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.05 Other | | 0.07382 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436905 -507.82398 -507.82398 -121.24285 -681.02787 -71.134713 388.43404 -507.82398 0 437000 -507.8247 -507.8247 -3.1416737 -6.6773342 -13.774852 11.027165 -507.8247 0 437100 -507.82471 -507.82471 -0.11533741 0.57948297 -0.60543543 -0.32005977 -507.82471 0 437200 -507.82471 -507.82471 -0.27207133 0.32130786 -0.18680963 -0.95071221 -507.82471 0 437300 -507.82471 -507.82471 0.017288298 0.089630351 -0.08704778 0.049282323 -507.82471 0 437400 -507.82471 -507.82471 3.23037e-05 0.00019026235 -0.00013502141 4.167016e-05 -507.82471 0 437500 -507.82471 -507.82471 -4.0564619e-07 -4.4833927e-07 -3.3642811e-07 -4.3217119e-07 -507.82471 0 437561 -507.82471 -507.82471 2.4742421e-09 3.1797284e-08 -5.5088593e-08 3.0714035e-08 -507.82471 0 Loop time of 1.5213 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.82397722 -507.824705317 -507.824705317 Force two-norm initial, final = 0.631847 5.74602e-11 Force max component initial, final = 0.537744 4.34945e-11 Final line search alpha, max atom move = 1 4.34945e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3534 | 1.3534 | 1.3534 | 0.0 | 88.96 Neigh | 0.040379 | 0.040379 | 0.040379 | 0.0 | 2.65 Comm | 0.031581 | 0.031581 | 0.031581 | 0.0 | 2.08 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.05 Other | | 0.09498 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 Neighbor list builds = 49 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437561 -507.73588 -507.73588 -71.809656 -657.68481 -65.172081 507.42792 -507.73588 0 437600 -507.73705 -507.73705 17.564431 -45.029795 11.204793 86.518295 -507.73705 0 437700 -507.73709 -507.73709 0.41050965 0.54126631 -0.19040027 0.8806629 -507.73709 0 437800 -507.73709 -507.73709 -0.20688038 -0.055588874 -0.22840503 -0.33664725 -507.73709 0 437900 -507.73709 -507.73709 -0.0022678793 -0.0031385421 -0.00076702361 -0.0028980723 -507.73709 0 438000 -507.73709 -507.73709 -1.3523362e-05 -2.9339121e-05 5.3152705e-06 -1.6546234e-05 -507.73709 0 438100 -507.73709 -507.73709 3.2006849e-08 8.104911e-08 1.2857315e-08 2.1141232e-09 -507.73709 0 438177 -507.73709 -507.73709 -4.4429115e-09 -5.3479123e-09 7.2787859e-09 -1.5259608e-08 -507.73709 0 Loop time of 1.44436 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.735880241 -507.737093864 -507.737093864 Force two-norm initial, final = 0.673801 1.41794e-11 Force max component initial, final = 0.519304 1.20466e-11 Final line search alpha, max atom move = 1 1.20466e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2919 | 1.2919 | 1.2919 | 0.0 | 89.44 Neigh | 0.030019 | 0.030019 | 0.030019 | 0.0 | 2.08 Comm | 0.029859 | 0.029859 | 0.029859 | 0.0 | 2.07 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.05 Other | | 0.09173 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37418 ave 37418 max 37418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37418 Ave neighs/atom = 322.569 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438177 -507.64587 -507.64587 51.644933 -520.51289 -39.260263 714.70795 -507.64587 0 438200 -507.64799 -507.64799 31.856252 -15.356709 83.133532 27.791933 -507.64799 0 438300 -507.64818 -507.64818 1.7940349 7.4790212 5.6560888 -7.7530053 -507.64818 0 438400 -507.64818 -507.64818 -1.1161964 -0.28880939 1.2971203 -4.3569 -507.64818 0 438500 -507.64818 -507.64818 -2.281997 -2.5803434 -2.6244294 -1.6412181 -507.64818 0 438600 -507.64818 -507.64818 -1.2328638 -2.736437 -0.070476933 -0.89167753 -507.64818 0 438700 -507.64818 -507.64818 0.035063182 -0.020832278 0.071702995 0.054318829 -507.64818 0 438800 -507.64818 -507.64818 3.1599327e-05 -0.0046037414 0.017074242 -0.012375703 -507.64818 0 438900 -507.64818 -507.64818 0.00076880123 -0.011462194 0.010711027 0.0030575698 -507.64818 0 439000 -507.64818 -507.64818 7.0092817e-06 8.8758731e-06 7.7954957e-06 4.3564762e-06 -507.64818 0 439018 -507.64818 -507.64818 -8.0514996e-07 3.5790964e-06 -9.8490951e-07 -5.0096368e-06 -507.64818 0 Loop time of 1.97566 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 = -507.6458672 -507.648182582 -507.648182582 Force two-norm initial, final = 0.726383 5.10194e-09 Force max component initial, final = 0.564353 3.95524e-09 Final line search alpha, max atom move = 1 3.95524e-09 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7083 | 1.7083 | 1.7083 | 0.0 | 86.46 Neigh | 0.10461 | 0.10461 | 0.10461 | 0.0 | 5.29 Comm | 0.042799 | 0.042799 | 0.042799 | 0.0 | 2.17 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.05 Other | | 0.1187 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 439018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439018 -507.56403 -507.56403 76.847076 -450.79648 -38.059479 719.39719 -507.56403 0 439100 -507.5663 -507.5663 -3.9161447 -18.372847 19.415828 -12.791416 -507.5663 0 439200 -507.56633 -507.56633 -1.230456 -0.80237713 -1.785366 -1.103625 -507.56633 0 439300 -507.56633 -507.56633 -0.043358262 -0.23107155 0.024625236 0.076371524 -507.56633 0 439400 -507.56633 -507.56633 0.043109302 -0.00018387379 0.075984172 0.053527607 -507.56633 0 439500 -507.56633 -507.56633 0.0012469842 0.0013371734 0.0010549485 0.0013488308 -507.56633 0 439600 -507.56633 -507.56633 -8.7626863e-07 -1.2217827e-06 -5.623796e-07 -8.446436e-07 -507.56633 0 439700 -507.56633 -507.56633 -4.6416551e-08 -1.3053472e-07 3.1029527e-08 -3.9744462e-08 -507.56633 0 439741 -507.56633 -507.56633 1.3191191e-08 5.7477104e-09 1.6755439e-08 1.7070422e-08 -507.56633 0 Loop time of 1.62726 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.564030249 -507.566330419 -507.566330419 Force two-norm initial, final = 0.699446 2.03569e-11 Force max component initial, final = 0.568153 1.34803e-11 Final line search alpha, max atom move = 1 1.34803e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4525 | 1.4525 | 1.4525 | 0.0 | 89.26 Neigh | 0.040244 | 0.040244 | 0.040244 | 0.0 | 2.47 Comm | 0.033456 | 0.033456 | 0.033456 | 0.0 | 2.06 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.05 Other | | 0.09998 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 439741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439741 -507.49272 -507.49272 80.009295 -351.20391 -33.75782 624.98962 -507.49272 0 439800 -507.49439 -507.49439 -2.589603 -5.9824535 -9.3549307 7.568575 -507.49439 0 439900 -507.49442 -507.49442 6.1995364 7.2851172 9.5603297 1.7531624 -507.49442 0 440000 -507.49442 -507.49442 0.16647702 -0.35041041 -0.11063132 0.9604728 -507.49442 0 440100 -507.49442 -507.49442 0.00068706057 0.0007204958 0.00081221226 0.00052847365 -507.49442 0 440200 -507.49442 -507.49442 5.898419e-06 5.1410344e-06 6.5223002e-06 6.0319226e-06 -507.49442 0 440219 -507.49442 -507.49442 -1.1502149e-06 -5.0347191e-07 -1.9338926e-06 -1.0132801e-06 -507.49442 0 Loop time of 1.14052 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.492717375 -507.494422131 -507.494422131 Force two-norm initial, final = 0.59143 1.78255e-09 Force max component initial, final = 0.493691 1.52784e-09 Final line search alpha, max atom move = 1 1.52784e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99068 | 0.99068 | 0.99068 | 0.0 | 86.86 Neigh | 0.053846 | 0.053846 | 0.053846 | 0.0 | 4.72 Comm | 0.024655 | 0.024655 | 0.024655 | 0.0 | 2.16 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.05 Other | | 0.07062 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440219 -507.43436 -507.43436 102.84206 -189.87411 -23.051146 521.45142 -507.43436 0 440300 -507.43551 -507.43551 -3.8761353 -5.8635068 -4.5517092 -1.21319 -507.43551 0 440400 -507.43551 -507.43551 -1.8791046 1.7979386 -6.5599375 -0.87531499 -507.43551 0 440500 -507.43551 -507.43551 0.048401786 0.059583415 0.13170145 -0.046079503 -507.43551 0 440590 -507.43551 -507.43551 0.0012781588 0.017055678 -0.014891183 0.0016699807 -507.43551 0 Loop time of 0.896733 on 1 procs for 371 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.43436425 -507.43551386 -507.43551386 Force two-norm initial, final = 0.459711 2.34406e-05 Force max component initial, final = 0.411983 1.34783e-05 Final line search alpha, max atom move = 1 1.34783e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77708 | 0.77708 | 0.77708 | 0.0 | 86.66 Neigh | 0.044803 | 0.044803 | 0.044803 | 0.0 | 5.00 Comm | 0.019501 | 0.019501 | 0.019501 | 0.0 | 2.17 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.05 Other | | 0.05481 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 440590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440590 -507.39186 -507.39186 116.69842 -34.839375 -13.129806 398.06446 -507.39186 0 440600 -507.39236 -507.39236 -15.106639 -1.6586015 -19.501507 -24.159809 -507.39236 0 440700 -507.39249 -507.39249 -10.711451 -23.83648 -9.0665835 0.76870962 -507.39249 0 440800 -507.3925 -507.3925 -0.81121804 -1.0608324 3.5127161 -4.8855378 -507.3925 0 440900 -507.3925 -507.3925 0.52140812 1.0748145 -0.63356485 1.1229747 -507.3925 0 441000 -507.3925 -507.3925 0.006022821 0.0148724 -0.0074551135 0.010651176 -507.3925 0 441100 -507.3925 -507.3925 -0.0012537872 -0.0032084903 -0.00068182292 0.00012895165 -507.3925 0 441200 -507.3925 -507.3925 -2.5304807e-06 -2.0417551e-06 1.484394e-05 -2.0393627e-05 -507.3925 0 441225 -507.3925 -507.3925 -5.4961664e-07 -1.2353924e-05 6.6901105e-06 4.0149639e-06 -507.3925 0 Loop time of 1.48371 on 1 procs for 635 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.391858205 -507.392497921 -507.392497921 Force two-norm initial, final = 0.331408 2.83312e-08 Force max component initial, final = 0.314558 9.76383e-09 Final line search alpha, max atom move = 1 9.76383e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3215 | 1.3215 | 1.3215 | 0.0 | 89.06 Neigh | 0.036397 | 0.036397 | 0.036397 | 0.0 | 2.45 Comm | 0.030955 | 0.030955 | 0.030955 | 0.0 | 2.09 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.05 Other | | 0.09396 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441225 -507.36634 -507.36634 91.350209 29.265586 -4.200004 248.98505 -507.36634 0 441300 -507.36656 -507.36656 3.211819 1.6229034 2.8646938 5.1478599 -507.36656 0 441400 -507.36656 -507.36656 0.10499962 -0.64095444 0.47091443 0.48503888 -507.36656 0 441500 -507.36656 -507.36656 -0.90080641 -0.88511929 -0.57126581 -1.2460341 -507.36656 0 441600 -507.36656 -507.36656 0.00011711342 0.0026459875 -0.0021443225 -0.00015032478 -507.36656 0 441700 -507.36656 -507.36656 -3.8639427e-06 -1.0173114e-05 1.406674e-06 -2.8253877e-06 -507.36656 0 441800 -507.36656 -507.36656 -1.5875211e-08 -7.1388162e-09 2.423135e-08 -6.4718166e-08 -507.36656 0 441900 -507.36656 -507.36656 -1.0730407e-08 2.743763e-09 -1.1246323e-08 -2.3688662e-08 -507.36656 0 441947 -507.36656 -507.36656 -2.4074138e-09 6.4383095e-10 -6.7258106e-09 -1.1402616e-09 -507.36656 0 Loop time of 1.58464 on 1 procs for 722 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.36634121 -507.366564158 -507.366564158 Force two-norm initial, final = 0.205907 5.62824e-12 Force max component initial, final = 0.196787 5.31642e-12 Final line search alpha, max atom move = 1 5.31642e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4243 | 1.4243 | 1.4243 | 0.0 | 89.88 Neigh | 0.028085 | 0.028085 | 0.028085 | 0.0 | 1.77 Comm | 0.032325 | 0.032325 | 0.032325 | 0.0 | 2.04 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.05 Other | | 0.09893 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441947 -507.35719 -507.35719 40.16863 33.313499 1.9960445 85.196348 -507.35719 0 442000 -507.35721 -507.35721 -0.23946593 -1.2001137 0.58259429 -0.10087837 -507.35721 0 442100 -507.35721 -507.35721 -0.69788567 -0.50660454 -0.72483795 -0.86221451 -507.35721 0 442200 -507.35721 -507.35721 -0.46685609 -0.35256819 -0.45967105 -0.58832903 -507.35721 0 442300 -507.35721 -507.35721 0.067376524 -0.025854218 -0.51273433 0.74071812 -507.35721 0 442400 -507.35721 -507.35721 -0.0017140107 -0.0020183159 -0.0015489253 -0.001574791 -507.35721 0 442500 -507.35721 -507.35721 -0.00021739527 -0.00026755367 -0.00010058457 -0.00028404757 -507.35721 0 442600 -507.35721 -507.35721 -4.8440279e-06 -4.8117144e-06 -3.0606357e-06 -6.6597336e-06 -507.35721 0 442700 -507.35721 -507.35721 -1.4226965e-07 -1.6293004e-07 -2.4241627e-07 -2.1462637e-08 -507.35721 0 442800 -507.35721 -507.35721 1.5022076e-09 4.6579274e-09 2.305379e-09 -2.4566837e-09 -507.35721 0 442843 -507.35721 -507.35721 -6.3736866e-10 -3.8565146e-10 -3.8550868e-10 -1.1409458e-09 -507.35721 0 Loop time of 2.03385 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.357188842 -507.357209499 -507.357209499 Force two-norm initial, final = 0.0738212 1.67271e-12 Force max component initial, final = 0.0673435 9.01871e-13 Final line search alpha, max atom move = 1 9.01871e-13 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8508 | 1.8508 | 1.8508 | 0.0 | 91.00 Neigh | 0.0089295 | 0.0089295 | 0.0089295 | 0.0 | 0.44 Comm | 0.040897 | 0.040897 | 0.040897 | 0.0 | 2.01 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.06 Other | | 0.1319 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442843 -507.365 -507.365 -16.479334 32.672043 3.8861331 -85.996177 -507.365 0 442900 -507.36509 -507.36509 2.2237739 11.462899 2.9167784 -7.7083554 -507.36509 0 443000 -507.3651 -507.3651 1.7116533 1.3247676 1.4329287 2.3772637 -507.3651 0 443100 -507.3651 -507.3651 -1.2861948 -1.5898538 -1.4807235 -0.788007 -507.3651 0 443200 -507.3651 -507.3651 0.020416369 -1.0385582 0.64321081 0.45659652 -507.3651 0 443300 -507.3651 -507.3651 0.00042157228 -0.015691443 -0.016736741 0.0336929 -507.3651 0 443400 -507.3651 -507.3651 8.8656317e-05 7.8694145e-05 0.00012934494 5.7929868e-05 -507.3651 0 443500 -507.3651 -507.3651 -3.5551852e-07 -2.3089219e-07 -2.3703099e-07 -5.9863237e-07 -507.3651 0 443600 -507.3651 -507.3651 3.119693e-08 -1.0357176e-09 6.3799177e-08 3.0827332e-08 -507.3651 0 443634 -507.3651 -507.3651 -1.2746062e-09 -6.0815079e-09 6.037931e-10 1.6538962e-09 -507.3651 0 Loop time of 1.78819 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.364996133 -507.365097853 -507.365097853 Force two-norm initial, final = 0.0857768 7.65087e-12 Force max component initial, final = 0.0679785 4.8071e-12 Final line search alpha, max atom move = 1 4.8071e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6199 | 1.6199 | 1.6199 | 0.0 | 90.59 Neigh | 0.015604 | 0.015604 | 0.015604 | 0.0 | 0.87 Comm | 0.036559 | 0.036559 | 0.036559 | 0.0 | 2.04 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.05 Other | | 0.115 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 443634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443634 -507.3916 -507.3916 -55.812365 76.102195 4.1338351 -247.67313 -507.3916 0 443700 -507.39203 -507.39203 -8.8239325 -2.7535136 -5.249462 -18.468822 -507.39203 0 443800 -507.39204 -507.39204 -0.053738531 -0.035798849 -0.026838029 -0.098578714 -507.39204 0 443900 -507.39205 -507.39205 -0.21006369 -0.3043357 -0.30665648 -0.019198902 -507.39205 0 443948 -507.39205 -507.39205 -0.0016142424 0.0054822808 -0.0059375367 -0.0043874713 -507.39205 0 Loop time of 0.79962 on 1 procs for 314 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.391597216 -507.392045139 -507.392045139 Force two-norm initial, final = 0.223197 2.97883e-05 Force max component initial, final = 0.195771 6.64055e-06 Final line search alpha, max atom move = 1 6.64055e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68008 | 0.68008 | 0.68008 | 0.0 | 85.05 Neigh | 0.051714 | 0.051714 | 0.051714 | 0.0 | 6.47 Comm | 0.018166 | 0.018166 | 0.018166 | 0.0 | 2.27 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.05 Other | | 0.0492 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 443948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443948 -507.43716 -507.43716 -50.311514 213.29456 7.4300519 -371.65915 -507.43716 0 444000 -507.43802 -507.43802 32.299089 64.968761 31.763592 0.16491554 -507.43802 0 444100 -507.43807 -507.43807 9.9536828 6.8719538 -1.5992342 24.588329 -507.43807 0 444200 -507.43807 -507.43807 4.6651093 5.9809118 3.4572832 4.5571328 -507.43807 0 444300 -507.43807 -507.43807 -0.40669837 -0.14072308 -0.9250188 -0.15435323 -507.43807 0 444400 -507.43807 -507.43807 0.025877788 -0.098681011 -0.089751705 0.26606608 -507.43807 0 444500 -507.43807 -507.43807 -6.7514409e-05 -7.1330552e-05 -3.1773306e-05 -9.943937e-05 -507.43807 0 444600 -507.43807 -507.43807 3.9083708e-07 5.3758319e-06 -9.1722179e-07 -3.2860989e-06 -507.43807 0 444700 -507.43807 -507.43807 6.0585896e-08 7.9978037e-08 1.6689487e-08 8.5090163e-08 -507.43807 0 444800 -507.43807 -507.43807 -3.3103119e-09 1.2457606e-08 -2.4729396e-08 2.3408546e-09 -507.43807 0 444858 -507.43807 -507.43807 2.0806905e-09 2.5830375e-09 2.2615752e-09 1.397459e-09 -507.43807 0 Loop time of 2.19072 on 1 procs for 910 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.43715775 -507.438074871 -507.438074871 Force two-norm initial, final = 0.360697 3.63113e-12 Force max component initial, final = 0.293736 2.04103e-12 Final line search alpha, max atom move = 1 2.04103e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8719 | 1.8719 | 1.8719 | 0.0 | 85.44 Neigh | 0.13276 | 0.13276 | 0.13276 | 0.0 | 6.06 Comm | 0.049471 | 0.049471 | 0.049471 | 0.0 | 2.26 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.05 Other | | 0.1353 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 444858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444858 -507.49978 -507.49978 -28.461358 371.51648 14.977341 -471.87789 -507.49978 0 444900 -507.50113 -507.50113 1.3064151 60.756904 -79.221615 22.383956 -507.50113 0 445000 -507.50121 -507.50121 -1.4212701 3.5866281 -4.8843066 -2.9661317 -507.50121 0 445100 -507.50121 -507.50121 -0.23483205 -0.33810528 -0.48045624 0.11406536 -507.50121 0 445200 -507.50121 -507.50121 -0.0080977945 -0.043197779 -0.014018569 0.032922964 -507.50121 0 445300 -507.50121 -507.50121 -7.5204844e-08 -2.586944e-06 -1.0524879e-06 3.4138173e-06 -507.50121 0 445359 -507.50121 -507.50121 8.4476458e-08 2.1983996e-08 1.9755532e-07 3.3890062e-08 -507.50121 0 Loop time of 1.18648 on 1 procs for 501 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.499775011 -507.50121404 -507.50121404 Force two-norm initial, final = 0.498877 1.61506e-10 Force max component initial, final = 0.372878 1.56088e-10 Final line search alpha, max atom move = 1 1.56088e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0286 | 1.0286 | 1.0286 | 0.0 | 86.69 Neigh | 0.056545 | 0.056545 | 0.056545 | 0.0 | 4.77 Comm | 0.02625 | 0.02625 | 0.02625 | 0.0 | 2.21 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.05 Other | | 0.07437 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445359 -507.5769 -507.5769 -26.873618 476.08606 19.505265 -576.21218 -507.5769 0 445400 -507.57873 -507.57873 -85.17216 -57.662368 -35.515779 -162.33833 -507.57873 0 445500 -507.57895 -507.57895 -45.843603 -48.506427 -37.476143 -51.54824 -507.57895 0 445600 -507.57896 -507.57896 -1.9266097 -3.6145822 -0.39211426 -1.7731328 -507.57896 0 445700 -507.57896 -507.57896 0.076511415 -0.1344822 0.10074617 0.26327028 -507.57896 0 445800 -507.57896 -507.57896 0.002194787 0.0076296285 3.3080515e-05 -0.0010783482 -507.57896 0 445900 -507.57896 -507.57896 2.1544782e-05 -2.5702229e-05 -1.0226368e-06 9.1359212e-05 -507.57896 0 446000 -507.57896 -507.57896 4.0780007e-07 -1.6116955e-07 1.5387387e-06 -1.5416897e-07 -507.57896 0 446100 -507.57896 -507.57896 1.5115425e-07 4.4196045e-07 -3.2356382e-07 3.3506611e-07 -507.57896 0 446200 -507.57896 -507.57896 8.403694e-09 7.5347454e-09 9.5357848e-09 8.1405519e-09 -507.57896 0 446236 -507.57896 -507.57896 1.3147896e-09 3.4219434e-09 5.3077752e-10 -8.3520433e-12 -507.57896 0 Loop time of 2.05345 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.576904937 -507.578959323 -507.578959323 Force two-norm initial, final = 0.617676 3.21157e-12 Force max component initial, final = 0.455238 2.70254e-12 Final line search alpha, max atom move = 1 2.70254e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7645 | 1.7645 | 1.7645 | 0.0 | 85.93 Neigh | 0.1148 | 0.1148 | 0.1148 | 0.0 | 5.59 Comm | 0.045986 | 0.045986 | 0.045986 | 0.0 | 2.24 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.05 Other | | 0.1269 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 133 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 : 446236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446236 -507.66657 -507.66657 -48.100496 509.52861 14.751271 -668.58137 -507.66657 0 446300 -507.66896 -507.66896 2.8302872 18.44444 10.786543 -20.740121 -507.66896 0 446400 -507.66899 -507.66899 -0.33612327 -2.5609763 -1.3421001 2.8947066 -507.66899 0 446500 -507.66899 -507.66899 -0.18616727 -0.02708139 0.53780637 -1.0692268 -507.66899 0 446600 -507.66899 -507.66899 0.23075878 -0.18184658 -0.62052636 1.4946493 -507.66899 0 446700 -507.66899 -507.66899 -0.00033980243 -0.0010794652 0.00061606405 -0.00055600613 -507.66899 0 446800 -507.66899 -507.66899 -3.3657526e-07 1.7164434e-06 -1.9250295e-06 -8.0113969e-07 -507.66899 0 446895 -507.66899 -507.66899 8.0302693e-09 -4.4143919e-08 2.8042336e-09 6.5430493e-08 -507.66899 0 Loop time of 1.53058 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 = -507.66656508 -507.66899427 -507.66899427 Force two-norm initial, final = 0.692508 6.41214e-11 Force max component initial, final = 0.528103 5.16882e-11 Final line search alpha, max atom move = 1 5.16882e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3456 | 1.3456 | 1.3456 | 0.0 | 87.91 Neigh | 0.053217 | 0.053217 | 0.053217 | 0.0 | 3.48 Comm | 0.033284 | 0.033284 | 0.033284 | 0.0 | 2.17 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.05 Other | | 0.09757 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446895 -507.76224 -507.76224 39.14163 631.83832 38.858586 -553.27202 -507.76224 0 446900 -507.76323 -507.76323 -231.47778 -274.32851 -137.13872 -282.96613 -507.76323 0 447000 -507.76369 -507.76369 -0.34106336 9.2970827 -7.4424482 -2.8778246 -507.76369 0 447100 -507.7637 -507.7637 0.34511524 -0.83721567 2.2078609 -0.33529954 -507.7637 0 447200 -507.7637 -507.7637 0.19146043 0.013024303 -0.049383509 0.61074051 -507.7637 0 447300 -507.7637 -507.7637 -0.0029574409 0.034286667 -0.0021990696 -0.040959921 -507.7637 0 447400 -507.7637 -507.7637 2.6378938e-05 0.0006618893 0.00046415199 -0.0010469045 -507.7637 0 447500 -507.7637 -507.7637 7.6605156e-05 7.3724201e-05 6.7814598e-05 8.827667e-05 -507.7637 0 447600 -507.7637 -507.7637 -2.0262297e-08 -2.7514549e-08 -1.3021578e-08 -2.0250765e-08 -507.7637 0 447700 -507.7637 -507.7637 -7.4424886e-08 -1.1047801e-07 -6.0797201e-08 -5.1999444e-08 -507.7637 0 447729 -507.7637 -507.7637 -1.3442402e-08 -2.5173008e-08 -1.0884248e-08 -4.2699511e-09 -507.7637 0 Loop time of 1.86158 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.762242303 -507.763697682 -507.763697682 Force two-norm initial, final = 0.681293 2.85737e-11 Force max component initial, final = 0.498974 1.98727e-11 Final line search alpha, max atom move = 1 1.98727e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6429 | 1.6429 | 1.6429 | 0.0 | 88.25 Neigh | 0.059513 | 0.059513 | 0.059513 | 0.0 | 3.20 Comm | 0.040111 | 0.040111 | 0.040111 | 0.0 | 2.15 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.05 Other | | 0.1179 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447729 -507.85187 -507.85187 103.55259 681.69104 60.419106 -431.45237 -507.85187 0 447800 -507.85269 -507.85269 -11.055207 -27.308846 0.52846661 -6.3852421 -507.85269 0 447900 -507.85273 -507.85273 -0.18893702 -0.68937276 -0.93159938 1.0541611 -507.85273 0 448000 -507.85273 -507.85273 -1.1038947 -0.75408451 -2.4770989 -0.08050058 -507.85273 0 448100 -507.85273 -507.85273 0.42140131 0.6619658 0.40534541 0.19689272 -507.85273 0 448200 -507.85273 -507.85273 0.00068371758 -0.006398116 0.0053243126 0.0031249562 -507.85273 0 448300 -507.85273 -507.85273 0.00019393443 9.8435173e-05 0.00049890987 -1.5541755e-05 -507.85273 0 448400 -507.85273 -507.85273 8.6878202e-07 8.1921184e-07 1.5764253e-06 2.1070896e-07 -507.85273 0 448500 -507.85273 -507.85273 3.8760017e-08 2.1079209e-08 4.1091512e-08 5.4109329e-08 -507.85273 0 448531 -507.85273 -507.85273 -1.127601e-08 -1.0859181e-09 -2.5285596e-08 -7.4565165e-09 -507.85273 0 Loop time of 1.83805 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.851866412 -507.852726078 -507.852726078 Force two-norm initial, final = 0.648871 2.09433e-11 Force max component initial, final = 0.538292 1.99675e-11 Final line search alpha, max atom move = 1 1.99675e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6158 | 1.6158 | 1.6158 | 0.0 | 87.91 Neigh | 0.064118 | 0.064118 | 0.064118 | 0.0 | 3.49 Comm | 0.040092 | 0.040092 | 0.040092 | 0.0 | 2.18 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.05 Other | | 0.1169 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 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 : 448531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448531 -507.92953 -507.92953 78.154164 590.61577 58.009683 -414.16296 -507.92953 0 448600 -507.93032 -507.93032 52.45495 65.275628 39.751359 52.337863 -507.93032 0 448700 -507.93034 -507.93034 -0.034840428 -0.62909763 -0.83704937 1.3616257 -507.93034 0 448800 -507.93034 -507.93034 -0.4892166 -1.3022277 -0.25808 0.092657917 -507.93034 0 448900 -507.93034 -507.93034 0.0059653685 0.013134577 -0.028314585 0.033076113 -507.93034 0 449000 -507.93034 -507.93034 2.0082614e-05 1.9493729e-05 9.1116444e-05 -5.0362331e-05 -507.93034 0 449100 -507.93034 -507.93034 2.9058629e-07 1.6632253e-06 2.6337179e-07 -1.0548382e-06 -507.93034 0 449192 -507.93034 -507.93034 -3.2498844e-09 7.0347566e-09 -2.1341104e-09 -1.4650299e-08 -507.93034 0 Loop time of 1.48934 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.929531208 -507.930343738 -507.930343738 Force two-norm initial, final = 0.581865 1.58956e-11 Force max component initial, final = 0.466365 1.15704e-11 Final line search alpha, max atom move = 1 1.15704e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2994 | 1.2994 | 1.2994 | 0.0 | 87.25 Neigh | 0.063039 | 0.063039 | 0.063039 | 0.0 | 4.23 Comm | 0.03284 | 0.03284 | 0.03284 | 0.0 | 2.20 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.05 Other | | 0.0931 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37198 Ave neighs/atom = 320.672 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 : 449192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449192 -507.99337 -507.99337 11.094054 415.07439 59.343668 -441.13589 -507.99337 0 449200 -507.994 -507.994 185.96939 141.55783 266.72122 149.62912 -507.994 0 449300 -507.99427 -507.99427 -12.35885 -17.212519 -11.524539 -8.3394924 -507.99427 0 449400 -507.99428 -507.99428 -4.3415301 -6.6970794 -0.048472968 -6.2790378 -507.99428 0 449500 -507.99428 -507.99428 -0.21924274 -0.31326252 1.3697891 -1.7142548 -507.99428 0 449600 -507.99428 -507.99428 -0.10576271 -0.026466849 -0.19241239 -0.098408889 -507.99428 0 449700 -507.99428 -507.99428 -0.098621746 0.037825713 -0.46083338 0.12714243 -507.99428 0 449800 -507.99428 -507.99428 -0.0071349967 -0.01127172 -0.0033457915 -0.0067874791 -507.99428 0 449900 -507.99428 -507.99428 -2.4780104e-05 -4.5183193e-05 0.0011379487 -0.0011671058 -507.99428 0 449982 -507.99428 -507.99428 -1.2067474e-07 -2.8559817e-05 -3.7985721e-05 6.6183514e-05 -507.99428 0 Loop time of 1.767 on 1 procs for 790 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.993374965 -507.994279207 -507.994279207 Force two-norm initial, final = 0.494114 6.97019e-08 Force max component initial, final = 0.348321 5.22662e-08 Final line search alpha, max atom move = 1 5.22662e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5716 | 1.5716 | 1.5716 | 0.0 | 88.94 Neigh | 0.043595 | 0.043595 | 0.043595 | 0.0 | 2.47 Comm | 0.037546 | 0.037546 | 0.037546 | 0.0 | 2.12 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.05 Other | | 0.1132 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 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 : 449982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449982 -508.04243 -508.04243 -40.903449 209.64575 73.505817 -405.86192 -508.04243 0 450000 -508.04301 -508.04301 54.904324 1.4720411 -29.207113 192.44804 -508.04301 0 450100 -508.04316 -508.04316 11.583729 10.415542 -21.177811 45.513457 -508.04316 0 450200 -508.04316 -508.04316 -0.49254507 -1.8409617 -0.70934077 1.0726673 -508.04316 0 450300 -508.04316 -508.04316 -0.1719514 -0.54875694 -2.4996091 2.5325118 -508.04316 0 450400 -508.04316 -508.04316 -0.00039307067 -0.015803712 -0.010008542 0.024633042 -508.04316 0 450500 -508.04316 -508.04316 0.0091682536 0.0097499642 0.0047828392 0.012971957 -508.04316 0 450600 -508.04316 -508.04316 -2.9888168e-06 1.0026021e-06 1.0530021e-05 -2.0499073e-05 -508.04316 0 450700 -508.04316 -508.04316 -8.3226869e-08 1.1701932e-06 -1.1182184e-06 -3.0165543e-07 -508.04316 0 450800 -508.04316 -508.04316 1.4874308e-09 9.4258868e-09 6.9650759e-09 -1.192867e-08 -508.04316 0 450868 -508.04316 -508.04316 -2.0278104e-09 -2.3021522e-09 -2.6719926e-09 -1.1092863e-09 -508.04316 0 Loop time of 2.11748 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.042430494 -508.043163677 -508.043163677 Force two-norm initial, final = 0.379569 3.8169e-12 Force max component initial, final = 0.320444 2.10945e-12 Final line search alpha, max atom move = 1 2.10945e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8164 | 1.8164 | 1.8164 | 0.0 | 85.78 Neigh | 0.11997 | 0.11997 | 0.11997 | 0.0 | 5.67 Comm | 0.047867 | 0.047867 | 0.047867 | 0.0 | 2.26 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.05 Other | | 0.1319 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 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 : 450868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450868 -508.07487 -508.07487 -44.083952 18.525139 97.446614 -248.22361 -508.07487 0 450900 -508.07512 -508.07512 -0.99142698 -2.5422021 7.8277777 -8.2598566 -508.07512 0 451000 -508.07514 -508.07514 -3.9517852 -8.8446724 -5.4790502 2.468367 -508.07514 0 451100 -508.07514 -508.07514 2.2990189 5.4076959 3.4282228 -1.938862 -508.07514 0 451200 -508.07514 -508.07514 -1.5074309 -2.2091197 -1.4082993 -0.90487357 -508.07514 0 451300 -508.07514 -508.07514 0.0051067014 0.0077289266 0.0067266648 0.00086451288 -508.07514 0 451400 -508.07514 -508.07514 0.00072609986 0.00084118563 0.00061249006 0.00072462389 -508.07514 0 451500 -508.07514 -508.07514 1.0188292e-06 8.301566e-07 -1.0456848e-06 3.2720159e-06 -508.07514 0 451600 -508.07514 -508.07514 -2.7929648e-08 -2.6477038e-08 1.4309505e-08 -7.162141e-08 -508.07514 0 451700 -508.07514 -508.07514 -4.2500556e-10 6.4151084e-10 -1.2654484e-09 -6.5107909e-10 -508.07514 0 451703 -508.07514 -508.07514 4.9882664e-09 -2.4449033e-09 6.5098297e-09 1.0899873e-08 -508.07514 0 Loop time of 1.88351 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.074871886 -508.075144097 -508.075144097 Force two-norm initial, final = 0.220216 1.04467e-11 Force max component initial, final = 0.195964 8.60547e-12 Final line search alpha, max atom move = 1 8.60547e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6897 | 1.6897 | 1.6897 | 0.0 | 89.71 Neigh | 0.031049 | 0.031049 | 0.031049 | 0.0 | 1.65 Comm | 0.039705 | 0.039705 | 0.039705 | 0.0 | 2.11 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.05 Other | | 0.1218 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37190 ave 37190 max 37190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37190 Ave neighs/atom = 320.603 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451703 -508.08833 -508.08833 -24.548958 -166.53401 111.44007 -18.552934 -508.08833 0 451800 -508.08836 -508.08836 -2.5991033 -2.5799746 -1.6983356 -3.5189996 -508.08836 0 451900 -508.08836 -508.08836 2.6553993 3.7936551 2.106068 2.0664748 -508.08836 0 452000 -508.08836 -508.08836 0.045159836 0.35474308 0.40836505 -0.62762861 -508.08836 0 452100 -508.08836 -508.08836 -0.013965892 -0.0076752837 -0.03191309 -0.0023093017 -508.08836 0 452200 -508.08836 -508.08836 -0.066182133 -0.34749949 0.068801537 0.08015155 -508.08836 0 452300 -508.08836 -508.08836 -0.0023979587 0.0083481215 -0.012242652 -0.0032993453 -508.08836 0 452400 -508.08836 -508.08836 -0.0030965377 0.0010188667 -0.0063927168 -0.0039157631 -508.08836 0 452500 -508.08836 -508.08836 -5.4116695e-08 1.0368358e-07 -3.7253431e-07 1.0650065e-07 -508.08836 0 452600 -508.08836 -508.08836 5.2974377e-08 5.7347663e-08 4.3844793e-08 5.7730677e-08 -508.08836 0 452613 -508.08836 -508.08836 3.1396934e-09 2.7461564e-09 2.2615818e-09 4.4113421e-09 -508.08836 0 Loop time of 2.02845 on 1 procs for 910 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.088330538 -508.08835639 -508.08835639 Force two-norm initial, final = 0.159729 1.02082e-11 Force max component initial, final = 0.131464 3.48233e-12 Final line search alpha, max atom move = 1 3.48233e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8449 | 1.8449 | 1.8449 | 0.0 | 90.95 Neigh | 0.0065567 | 0.0065567 | 0.0065567 | 0.0 | 0.32 Comm | 0.041895 | 0.041895 | 0.041895 | 0.0 | 2.07 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.06 Other | | 0.1337 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 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 : 452613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452613 -508.08225 -508.08225 -38.699227 -379.06621 90.043052 172.92547 -508.08225 0 452700 -508.08242 -508.08242 -3.6709907 0.96249249 -7.4701058 -4.5053586 -508.08242 0 452800 -508.08242 -508.08242 -0.017698438 0.045818357 -0.23800703 0.13909336 -508.08242 0 452900 -508.08242 -508.08242 0.06591755 0.06112715 0.051417775 0.085207727 -508.08242 0 453000 -508.08242 -508.08242 0.13056979 0.12730849 0.14652621 0.11787466 -508.08242 0 453100 -508.08242 -508.08242 1.5944782e-05 1.0513568e-05 2.2007951e-05 1.5312826e-05 -508.08242 0 453200 -508.08242 -508.08242 4.6533619e-09 4.3969025e-09 1.3574194e-08 -4.0110109e-09 -508.08242 0 453288 -508.08242 -508.08242 2.2913395e-09 1.3241087e-09 3.8852367e-09 1.6646731e-09 -508.08242 0 Loop time of 1.47023 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.082245256 -508.082419864 -508.082419864 Force two-norm initial, final = 0.340207 4.29351e-12 Force max component initial, final = 0.299236 3.06675e-12 Final line search alpha, max atom move = 1 3.06675e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3304 | 1.3304 | 1.3304 | 0.0 | 90.49 Neigh | 0.013428 | 0.013428 | 0.013428 | 0.0 | 0.91 Comm | 0.030566 | 0.030566 | 0.030566 | 0.0 | 2.08 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.05 Other | | 0.09491 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453288 -508.05781 -508.05781 -79.554215 -552.79522 47.405589 266.72698 -508.05781 0 453300 -508.05812 -508.05812 11.140048 23.559149 10.687302 -0.82630697 -508.05812 0 453400 -508.05817 -508.05817 0.0031147282 1.4274907 -4.9008417 3.4826951 -508.05817 0 453500 -508.05817 -508.05817 0.15165872 0.36636984 0.3567492 -0.26814287 -508.05817 0 453600 -508.05817 -508.05817 -0.0069259531 0.15510312 -0.088633749 -0.087247227 -508.05817 0 453700 -508.05817 -508.05817 -0.0072777432 0.0023275354 -0.0092636815 -0.014897083 -508.05817 0 453716 -508.05817 -508.05817 0.0038363999 0.0054547909 -0.039261161 0.04531557 -508.05817 0 Loop time of 0.956127 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.057811379 -508.058167656 -508.058167656 Force two-norm initial, final = 0.491522 5.47399e-05 Force max component initial, final = 0.436379 3.5767e-05 Final line search alpha, max atom move = 1 3.5767e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84567 | 0.84567 | 0.84567 | 0.0 | 88.45 Neigh | 0.02911 | 0.02911 | 0.02911 | 0.0 | 3.04 Comm | 0.020695 | 0.020695 | 0.020695 | 0.0 | 2.16 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.05 Other | | 0.06004 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453716 -508.01537 -508.01537 -121.48428 -656.14549 17.457445 274.23521 -508.01537 0 453800 -508.01574 -508.01574 -0.56837296 -8.5446126 3.1334618 3.7060319 -508.01574 0 453900 -508.01575 -508.01575 -0.015701022 -0.20604816 1.6755542 -1.5166091 -508.01575 0 454000 -508.01575 -508.01575 0.032366412 0.037948488 0.044493712 0.014657036 -508.01575 0 454100 -508.01575 -508.01575 5.8432733e-05 -0.00061802632 0.00066749059 0.00012583393 -508.01575 0 454200 -508.01575 -508.01575 1.676864e-07 5.9811828e-07 -5.9493956e-07 4.9988049e-07 -508.01575 0 454276 -508.01575 -508.01575 8.37093e-09 1.8442112e-08 1.2457096e-08 -5.7864173e-09 -508.01575 0 Loop time of 1.28959 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.01537406 -508.015745652 -508.015745652 Force two-norm initial, final = 0.566591 1.9206e-11 Force max component initial, final = 0.517956 1.45615e-11 Final line search alpha, max atom move = 1 1.45615e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1491 | 1.1491 | 1.1491 | 0.0 | 89.10 Neigh | 0.029045 | 0.029045 | 0.029045 | 0.0 | 2.25 Comm | 0.027464 | 0.027464 | 0.027464 | 0.0 | 2.13 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.05 Other | | 0.08322 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454276 -507.95181 -507.95181 148.68712 88.153025 -155.19633 513.10466 -507.95181 0 454300 -507.95263 -507.95263 59.355643 20.495339 62.978101 94.593488 -507.95263 0 454400 -507.95272 -507.95272 2.0372637 5.9625687 -0.31359342 0.46281569 -507.95272 0 454500 -507.95272 -507.95272 0.13756543 0.14195271 0.1534728 0.11727077 -507.95272 0 454600 -507.95272 -507.95272 -0.0030460859 -0.0064009689 0.0027899463 -0.0055272352 -507.95272 0 454700 -507.95272 -507.95272 4.6922413e-07 1.3025386e-06 -5.1047443e-06 5.2098781e-06 -507.95272 0 454800 -507.95272 -507.95272 -1.7972779e-09 -4.2874937e-09 -2.1469083e-09 1.0425683e-09 -507.95272 0 454880 -507.95272 -507.95272 -1.0824106e-08 -3.7484622e-08 -8.4001076e-09 1.3412413e-08 -507.95272 0 Loop time of 1.39723 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.951806495 -507.952718176 -507.952718176 Force two-norm initial, final = 0.447687 3.23466e-11 Force max component initial, final = 0.405024 2.95922e-11 Final line search alpha, max atom move = 1 2.95922e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2345 | 1.2345 | 1.2345 | 0.0 | 88.35 Neigh | 0.043643 | 0.043643 | 0.043643 | 0.0 | 3.12 Comm | 0.029795 | 0.029795 | 0.029795 | 0.0 | 2.13 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.05 Other | | 0.08841 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454880 -507.88229 -507.88229 -139.50301 -707.06606 -27.166876 315.72391 -507.88229 0 454900 -507.88274 -507.88274 -7.0333811 -1.5301451 -6.6647015 -12.905297 -507.88274 0 455000 -507.88278 -507.88278 1.7943508 2.5282543 3.3922588 -0.53746059 -507.88278 0 455100 -507.88278 -507.88278 0.20856771 0.25294461 -0.010602098 0.38336061 -507.88278 0 455200 -507.88278 -507.88278 0.064253189 0.18507447 0.060910268 -0.053225171 -507.88278 0 455300 -507.88278 -507.88278 0.016918317 0.013716902 0.016746594 0.020291457 -507.88278 0 455400 -507.88278 -507.88278 3.1476421e-06 6.6761492e-06 -5.3839408e-07 3.3051711e-06 -507.88278 0 455500 -507.88278 -507.88278 1.6386572e-08 -3.4285133e-09 4.0740604e-08 1.1847627e-08 -507.88278 0 455562 -507.88278 -507.88278 4.5714771e-08 4.3663441e-08 6.3434066e-08 3.0046806e-08 -507.88278 0 Loop time of 1.47585 on 1 procs for 682 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.882287518 -507.882777661 -507.882777661 Force two-norm initial, final = 0.618295 6.55445e-11 Force max component initial, final = 0.558204 5.00724e-11 Final line search alpha, max atom move = 1 5.00724e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3224 | 1.3224 | 1.3224 | 0.0 | 89.60 Neigh | 0.029961 | 0.029961 | 0.029961 | 0.0 | 2.03 Comm | 0.030605 | 0.030605 | 0.030605 | 0.0 | 2.07 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.05 Other | | 0.09194 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 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 : 455562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455562 -507.79916 -507.79916 -57.29937 -624.73169 -4.9918532 457.82544 -507.79916 0 455600 -507.80007 -507.80007 27.661212 73.565372 -32.104023 41.522286 -507.80007 0 455700 -507.8001 -507.8001 -0.96166086 -1.8901966 -0.1642083 -0.83057773 -507.8001 0 455800 -507.8001 -507.8001 -0.096656559 0.29341556 -0.039832757 -0.54355248 -507.8001 0 455900 -507.8001 -507.8001 -0.00049547739 -0.00035505549 -0.0007547504 -0.00037662626 -507.8001 0 456000 -507.8001 -507.8001 -1.2764692e-07 -6.8435221e-07 -7.7509044e-07 1.0765019e-06 -507.8001 0 456100 -507.8001 -507.8001 2.5375984e-08 4.2184321e-10 4.5205583e-08 3.0500527e-08 -507.8001 0 456200 -507.8001 -507.8001 5.4868233e-09 7.8651527e-09 3.6670133e-09 4.928304e-09 -507.8001 0 456213 -507.8001 -507.8001 7.0178347e-09 8.3639048e-09 3.2951072e-09 9.394492e-09 -507.8001 0 Loop time of 1.41802 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.799157148 -507.800098647 -507.800098647 Force two-norm initial, final = 0.624608 1.10099e-11 Force max component initial, final = 0.493181 7.41501e-12 Final line search alpha, max atom move = 1 7.41501e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2767 | 1.2767 | 1.2767 | 0.0 | 90.04 Neigh | 0.021013 | 0.021013 | 0.021013 | 0.0 | 1.48 Comm | 0.029208 | 0.029208 | 0.029208 | 0.0 | 2.06 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.05 Other | | 0.09013 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456213 -507.71284 -507.71284 93.060319 -436.95614 26.365696 689.7714 -507.71284 0 456300 -507.71485 -507.71485 -9.1531256 0.17910718 -31.015215 3.3767309 -507.71485 0 456400 -507.71486 -507.71486 1.620511 1.4465952 2.0642279 1.3507101 -507.71486 0 456500 -507.71486 -507.71486 -0.0008233164 0.0012536898 0.013016805 -0.016740444 -507.71486 0 456600 -507.71486 -507.71486 0.00049121406 0.00050417226 0.0004997565 0.00046971341 -507.71486 0 456700 -507.71486 -507.71486 5.1444819e-07 4.825428e-07 5.1877886e-07 5.4202292e-07 -507.71486 0 456800 -507.71486 -507.71486 -4.4615717e-09 3.4810429e-09 -4.0479942e-09 -1.2817764e-08 -507.71486 0 456811 -507.71486 -507.71486 -7.8512172e-10 -1.3893335e-09 6.6511549e-10 -1.6311472e-09 -507.71486 0 Loop time of 1.39495 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.712843041 -507.714864551 -507.714864551 Force two-norm initial, final = 0.67104 3.27678e-12 Force max component initial, final = 0.544541 1.28758e-12 Final line search alpha, max atom move = 1 1.28758e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2292 | 1.2292 | 1.2292 | 0.0 | 88.12 Neigh | 0.047589 | 0.047589 | 0.047589 | 0.0 | 3.41 Comm | 0.029698 | 0.029698 | 0.029698 | 0.0 | 2.13 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.05 Other | | 0.0876 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456811 -507.63438 -507.63438 138.45938 -332.98823 30.654376 717.71199 -507.63438 0 456900 -507.6365 -507.6365 -1.5948952 -6.6204706 2.1956662 -0.35988112 -507.6365 0 457000 -507.6365 -507.6365 -0.2622785 1.4363923 -1.501535 -0.72169278 -507.6365 0 457100 -507.6365 -507.6365 0.0012215602 0.0075526671 -0.0069079597 0.0030199732 -507.6365 0 457200 -507.6365 -507.6365 -8.533314e-05 -5.9561069e-05 -5.8328759e-05 -0.00013810959 -507.6365 0 457300 -507.6365 -507.6365 -1.1017661e-08 -6.1388945e-10 -2.3158639e-08 -9.2804531e-09 -507.6365 0 457400 -507.6365 -507.6365 6.7176485e-09 2.3127741e-09 1.9241485e-08 -1.4013132e-09 -507.6365 0 457442 -507.6365 -507.6365 1.9280615e-10 -1.8824542e-09 2.3814261e-10 2.22273e-09 -507.6365 0 Loop time of 1.43841 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.634380452 -507.636501367 -507.636501367 Force two-norm initial, final = 0.652819 2.78416e-12 Force max component initial, final = 0.566694 1.75492e-12 Final line search alpha, max atom move = 1 1.75492e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2793 | 1.2793 | 1.2793 | 0.0 | 88.94 Neigh | 0.036426 | 0.036426 | 0.036426 | 0.0 | 2.53 Comm | 0.030319 | 0.030319 | 0.030319 | 0.0 | 2.11 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.05 Other | | 0.09143 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 457442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457442 -507.56723 -507.56723 149.15508 -218.50623 32.819587 633.15187 -507.56723 0 457500 -507.56877 -507.56877 31.027937 30.911048 37.656629 24.516135 -507.56877 0 457600 -507.56883 -507.56883 -0.060416157 0.13841215 -0.31115023 -0.0085103843 -507.56883 0 457700 -507.56883 -507.56883 -0.073227254 -0.63878542 -0.14841531 0.56751897 -507.56883 0 457800 -507.56883 -507.56883 -0.044008136 -0.1041525 -0.072725692 0.044853788 -507.56883 0 457900 -507.56883 -507.56883 0.00079156613 0.0007433745 0.00082635649 0.0008049674 -507.56883 0 458000 -507.56883 -507.56883 -4.8304259e-09 3.2426297e-08 -9.0767469e-09 -3.7840827e-08 -507.56883 0 458043 -507.56883 -507.56883 6.9341496e-08 7.7369064e-08 2.1798336e-07 -8.7327934e-08 -507.56883 0 Loop time of 1.38142 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.567234847 -507.568833322 -507.568833322 Force two-norm initial, final = 0.553269 1.99268e-10 Force max component initial, final = 0.500033 1.72183e-10 Final line search alpha, max atom move = 1 1.72183e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2104 | 1.2104 | 1.2104 | 0.0 | 87.62 Neigh | 0.053457 | 0.053457 | 0.053457 | 0.0 | 3.87 Comm | 0.029758 | 0.029758 | 0.029758 | 0.0 | 2.15 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.05 Other | | 0.08691 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458043 -507.51432 -507.51432 165.8438 -65.56194 35.001172 528.09218 -507.51432 0 458100 -507.51536 -507.51536 -7.5047776 -5.5754166 -8.0168301 -8.9220863 -507.51536 0 458200 -507.51538 -507.51538 -5.2967782 -5.7471487 -4.7897747 -5.3534111 -507.51538 0 458300 -507.51538 -507.51538 -0.060454703 -0.13978691 -0.12106453 0.079487328 -507.51538 0 458400 -507.51538 -507.51538 -0.00053338916 0.00039276547 -0.00224561 0.00025267707 -507.51538 0 458500 -507.51538 -507.51538 0.00013472942 0.00016553776 3.7123524e-05 0.00020152697 -507.51538 0 458589 -507.51538 -507.51538 5.0054469e-07 9.1441884e-07 6.4034662e-07 -5.3131382e-08 -507.51538 0 Loop time of 1.27055 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 = -507.514321553 -507.515381707 -507.515381707 Force two-norm initial, final = 0.439932 8.86544e-10 Force max component initial, final = 0.417152 7.22478e-10 Final line search alpha, max atom move = 1 7.22478e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1285 | 1.1285 | 1.1285 | 0.0 | 88.82 Neigh | 0.0332 | 0.0332 | 0.0332 | 0.0 | 2.61 Comm | 0.027172 | 0.027172 | 0.027172 | 0.0 | 2.14 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.05 Other | | 0.08083 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 458589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458589 -507.47824 -507.47824 147.95042 35.184784 28.636571 380.0299 -507.47824 0 458600 -507.47862 -507.47862 75.076932 134.35161 71.068974 19.810212 -507.47862 0 458700 -507.47875 -507.47875 -0.4815681 -0.56102114 -0.45345087 -0.4302323 -507.47875 0 458800 -507.47875 -507.47875 -1.991542 -2.3768575 0.40607153 -4.0038399 -507.47875 0 458900 -507.47875 -507.47875 -0.63339005 -1.2802514 -0.72582151 0.10590276 -507.47875 0 459000 -507.47875 -507.47875 0.075970436 -0.31864104 0.2798876 0.26666474 -507.47875 0 459100 -507.47875 -507.47875 -5.8492132e-05 0.0024561992 -0.0066045439 0.0039728683 -507.47875 0 459200 -507.47875 -507.47875 -0.00010318504 -8.3661035e-05 -0.00011768353 -0.00010821056 -507.47875 0 459300 -507.47875 -507.47875 -4.4297198e-06 -4.4926415e-06 -4.3346598e-06 -4.4618582e-06 -507.47875 0 459363 -507.47875 -507.47875 1.927341e-08 1.1967105e-08 2.1525833e-08 2.4327293e-08 -507.47875 0 Loop time of 1.7572 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.478236498 -507.478749917 -507.478749917 Force two-norm initial, final = 0.31405 3.17021e-11 Force max component initial, final = 0.300259 1.92216e-11 Final line search alpha, max atom move = 1 1.92216e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5688 | 1.5688 | 1.5688 | 0.0 | 89.28 Neigh | 0.04029 | 0.04029 | 0.04029 | 0.0 | 2.29 Comm | 0.036541 | 0.036541 | 0.036541 | 0.0 | 2.08 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.05 Other | | 0.1104 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459363 -507.45908 -507.45908 76.748445 29.197125 13.719568 187.32864 -507.45908 0 459400 -507.45918 -507.45918 -3.9399333 -3.4252726 15.714399 -24.108926 -507.45918 0 459500 -507.45919 -507.45919 -0.8782415 -1.2604662 -2.4739873 1.099729 -507.45919 0 459600 -507.45919 -507.45919 0.063909194 0.03586632 0.1068954 0.04896586 -507.45919 0 459700 -507.45919 -507.45919 0.062018506 0.11067495 0.050997773 0.024382793 -507.45919 0 459800 -507.45919 -507.45919 9.0106742e-06 -1.421412e-05 -1.1847938e-05 5.3094081e-05 -507.45919 0 459900 -507.45919 -507.45919 2.9438383e-07 2.9140044e-07 3.5955823e-07 2.3219281e-07 -507.45919 0 459984 -507.45919 -507.45919 9.2946272e-09 9.1019321e-09 1.0068173e-08 8.7137763e-09 -507.45919 0 Loop time of 1.40526 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.459078412 -507.459185601 -507.459185601 Force two-norm initial, final = 0.154277 1.87223e-11 Force max component initial, final = 0.148033 7.9569e-12 Final line search alpha, max atom move = 1 7.9569e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.275 | 1.275 | 1.275 | 0.0 | 90.73 Neigh | 0.011202 | 0.011202 | 0.011202 | 0.0 | 0.80 Comm | 0.028612 | 0.028612 | 0.028612 | 0.0 | 2.04 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.05 Other | | 0.08956 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 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 : 459984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459984 -507.45636 -507.45636 -0.31274694 13.339815 -5.553191 -8.7248644 -507.45636 0 460000 -507.45638 -507.45638 8.8976992 -0.52792954 5.5593101 21.661717 -507.45638 0 460100 -507.45639 -507.45639 0.25994374 1.7755771 -1.860261 0.86451509 -507.45639 0 460200 -507.45639 -507.45639 -1.7533232 -1.1403205 -2.7464106 -1.3732386 -507.45639 0 460300 -507.45639 -507.45639 -0.65244956 -0.34663248 -0.42300902 -1.1877072 -507.45639 0 460400 -507.45639 -507.45639 -0.061496917 0.020969359 -0.17579969 -0.029660417 -507.45639 0 460500 -507.45639 -507.45639 -0.0013431714 -0.0016185888 -0.0012926747 -0.0011182508 -507.45639 0 460600 -507.45639 -507.45639 -3.855444e-06 -2.3594413e-06 -4.6956447e-06 -4.5112461e-06 -507.45639 0 460700 -507.45639 -507.45639 -7.4004989e-09 1.9113919e-07 -2.6110368e-07 4.7762996e-08 -507.45639 0 460798 -507.45639 -507.45639 7.2520204e-09 5.5612737e-09 -5.9087942e-09 2.2103582e-08 -507.45639 0 Loop time of 1.83693 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.456358156 -507.456388522 -507.456388522 Force two-norm initial, final = 0.028769 1.90685e-11 Force max component initial, final = 0.0121454 1.74684e-11 Final line search alpha, max atom move = 1 1.74684e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6696 | 1.6696 | 1.6696 | 0.0 | 90.89 Neigh | 0.011645 | 0.011645 | 0.011645 | 0.0 | 0.63 Comm | 0.036968 | 0.036968 | 0.036968 | 0.0 | 2.01 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.05 Other | | 0.1176 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 460798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460798 -507.47148 -507.47148 -76.757357 -0.8977597 -27.456721 -201.91759 -507.47148 0 460800 -507.47149 -507.47149 -40.621516 -89.724341 -75.347149 43.206941 -507.47149 0 460900 -507.47178 -507.47178 -1.2897546 -9.6230789 5.460101 0.29371415 -507.47178 0 461000 -507.47178 -507.47178 -2.2013143 -0.5698324 -0.64762962 -5.386481 -507.47178 0 461100 -507.47178 -507.47178 0.057913647 0.075173408 0.076499998 0.022067536 -507.47178 0 461200 -507.47178 -507.47178 -2.7687957e-05 -1.5582687e-05 -4.0618e-05 -2.6863184e-05 -507.47178 0 461300 -507.47178 -507.47178 -5.1533608e-08 9.1893137e-08 -3.3285014e-07 8.6356179e-08 -507.47178 0 461400 -507.47178 -507.47178 8.4237248e-10 1.7218606e-09 2.9058819e-09 -2.1006251e-09 -507.47178 0 461500 -507.47178 -507.47178 4.8710017e-09 6.3162155e-09 3.4686768e-09 4.8281127e-09 -507.47178 0 461507 -507.47178 -507.47178 2.9113387e-09 6.4470483e-09 -2.830673e-09 5.1176409e-09 -507.47178 0 Loop time of 1.63456 on 1 procs for 709 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.471478868 -507.47177963 -507.47177963 Force two-norm initial, final = 0.176615 7.22936e-12 Force max component initial, final = 0.159574 5.09456e-12 Final line search alpha, max atom move = 1 5.09456e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.466 | 1.466 | 1.466 | 0.0 | 89.69 Neigh | 0.030434 | 0.030434 | 0.030434 | 0.0 | 1.86 Comm | 0.034024 | 0.034024 | 0.034024 | 0.0 | 2.08 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.05 Other | | 0.103 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461507 -507.50553 -507.50553 -104.70236 85.767296 -44.643781 -355.23058 -507.50553 0 461600 -507.50631 -507.50631 4.2133975 4.7780567 3.7611164 4.1010195 -507.50631 0 461700 -507.50631 -507.50631 1.9286102 1.8562691 2.068648 1.8609136 -507.50631 0 461800 -507.50631 -507.50631 0.49181057 0.93949947 0.73993439 -0.20400214 -507.50631 0 461900 -507.50631 -507.50631 0.035684991 0.54589714 0.023786347 -0.46262852 -507.50631 0 462000 -507.50631 -507.50631 0.0017200858 -0.009959482 0.0099455813 0.0051741581 -507.50631 0 462100 -507.50631 -507.50631 0.00051433339 0.0090370774 0.0013571933 -0.0088512706 -507.50631 0 462200 -507.50631 -507.50631 1.5064602e-05 -7.3104534e-06 -1.0426687e-07 5.2608526e-05 -507.50631 0 462300 -507.50631 -507.50631 -4.7833135e-08 -4.4968478e-08 -6.6234418e-08 -3.2296511e-08 -507.50631 0 462400 -507.50631 -507.50631 1.3263249e-08 -7.9463024e-09 2.6503331e-08 2.123272e-08 -507.50631 0 462429 -507.50631 -507.50631 -1.7840869e-09 -3.1032801e-11 -2.453409e-09 -2.8678189e-09 -507.50631 0 Loop time of 2.11246 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 = -507.505526326 -507.506309076 -507.506309076 Force two-norm initial, final = 0.312179 4.0256e-12 Force max component initial, final = 0.280702 2.26608e-12 Final line search alpha, max atom move = 1 2.26608e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9011 | 1.9011 | 1.9011 | 0.0 | 89.99 Neigh | 0.032645 | 0.032645 | 0.032645 | 0.0 | 1.55 Comm | 0.043392 | 0.043392 | 0.043392 | 0.0 | 2.05 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.05 Other | | 0.134 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462429 -507.55733 -507.55733 -93.283384 238.78278 -52.183559 -466.44938 -507.55733 0 462500 -507.55858 -507.55858 7.9041111 -38.058945 -4.8768651 66.648143 -507.55858 0 462600 -507.55865 -507.55865 -0.37853622 -0.94827516 1.7454181 -1.9327516 -507.55865 0 462700 -507.55865 -507.55865 0.35900933 0.3497514 0.8043251 -0.077048494 -507.55865 0 462800 -507.55865 -507.55865 0.035426474 0.048854112 0.040501667 0.016923643 -507.55865 0 462900 -507.55865 -507.55865 3.7601631e-05 0.00025893037 -0.00020247442 5.6348938e-05 -507.55865 0 463000 -507.55865 -507.55865 1.4803412e-06 -1.2612168e-06 4.0977849e-06 1.6044555e-06 -507.55865 0 463100 -507.55865 -507.55865 -1.7556109e-06 -2.2911126e-06 -9.8888015e-07 -1.9868398e-06 -507.55865 0 463200 -507.55865 -507.55865 1.3529306e-08 -5.9396435e-08 2.549611e-08 7.4488242e-08 -507.55865 0 463300 -507.55865 -507.55865 1.5827522e-08 2.227536e-08 1.89697e-08 6.2375063e-09 -507.55865 0 463318 -507.55865 -507.55865 3.2303556e-09 4.0798042e-09 2.6281663e-09 2.9830965e-09 -507.55865 0 Loop time of 2.0329 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.557331928 -507.558648588 -507.558648588 Force two-norm initial, final = 0.440634 6.89345e-12 Force max component initial, final = 0.368519 3.22237e-12 Final line search alpha, max atom move = 1 3.22237e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7818 | 1.7818 | 1.7818 | 0.0 | 87.65 Neigh | 0.082077 | 0.082077 | 0.082077 | 0.0 | 4.04 Comm | 0.043327 | 0.043327 | 0.043327 | 0.0 | 2.13 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.05 Other | | 0.1245 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463318 -507.62447 -507.62447 -83.34973 366.39998 -55.407973 -561.04119 -507.62447 0 463400 -507.62634 -507.62634 4.7660303 -5.6272875 -10.717214 30.642592 -507.62634 0 463500 -507.62635 -507.62635 -4.6372629 -6.0029218 1.8656754 -9.7745423 -507.62635 0 463600 -507.62636 -507.62636 0.83273531 0.18175368 0.85672197 1.4597303 -507.62636 0 463700 -507.62636 -507.62636 0.2061653 0.26021688 0.15328948 0.20498954 -507.62636 0 463800 -507.62636 -507.62636 -4.273527e-05 1.3782854e-06 6.224554e-05 -0.00019182964 -507.62636 0 463900 -507.62636 -507.62636 5.0526503e-07 -2.756432e-05 9.1263301e-06 1.9953785e-05 -507.62636 0 464000 -507.62636 -507.62636 -8.4124623e-07 -3.757711e-07 -1.0013602e-06 -1.1466074e-06 -507.62636 0 464100 -507.62636 -507.62636 -8.4469732e-10 -2.9107994e-09 3.2736742e-09 -2.8969668e-09 -507.62636 0 464145 -507.62636 -507.62636 -1.3894703e-08 -1.2157521e-08 -5.3711099e-09 -2.4155477e-08 -507.62636 0 Loop time of 1.9799 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.624473876 -507.626355797 -507.626355797 Force two-norm initial, final = 0.558228 2.24922e-11 Force max component initial, final = 0.443158 1.90809e-11 Final line search alpha, max atom move = 1 1.90809e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7582 | 1.7582 | 1.7582 | 0.0 | 88.80 Neigh | 0.053843 | 0.053843 | 0.053843 | 0.0 | 2.72 Comm | 0.041634 | 0.041634 | 0.041634 | 0.0 | 2.10 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.05 Other | | 0.125 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 464145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464145 -507.70446 -507.70446 -75.968245 446.04361 -59.491741 -614.4566 -507.70446 0 464200 -507.70641 -507.70641 28.691099 15.660572 100.22578 -29.813056 -507.70641 0 464300 -507.70652 -507.70652 -21.408606 -15.129501 -8.9078563 -40.188462 -507.70652 0 464400 -507.70653 -507.70653 6.297262 1.8807464 3.6016878 13.409352 -507.70653 0 464500 -507.70653 -507.70653 -0.075049162 0.0026117154 -0.089240265 -0.13851894 -507.70653 0 464600 -507.70654 -507.70654 0.30025101 -0.24684362 -0.15736407 1.3049607 -507.70654 0 464700 -507.70654 -507.70654 0.018577635 0.015883797 -0.011127564 0.050976671 -507.70654 0 464800 -507.70654 -507.70654 0.026995034 -0.029563802 -0.026209841 0.13675874 -507.70654 0 464900 -507.70654 -507.70654 0.0075305144 -0.0021571348 0.0099880234 0.014760655 -507.70654 0 465000 -507.70654 -507.70654 -3.4821672e-08 -9.8428058e-07 8.4151865e-07 3.829692e-08 -507.70654 0 465098 -507.70654 -507.70654 -3.223173e-09 -5.9473269e-09 -2.8647874e-10 -3.4357135e-09 -507.70654 0 Loop time of 2.41287 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.704462147 -507.70653533 -507.70653533 Force two-norm initial, final = 0.628519 9.34031e-12 Force max component initial, final = 0.48524 4.69486e-12 Final line search alpha, max atom move = 1 4.69486e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9952 | 1.9952 | 1.9952 | 0.0 | 82.69 Neigh | 0.21922 | 0.21922 | 0.21922 | 0.0 | 9.09 Comm | 0.056305 | 0.056305 | 0.056305 | 0.0 | 2.33 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.05 Other | | 0.1407 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 246 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 : 465098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465098 -507.78949 -507.78949 44.204024 624.6444 -30.418889 -461.61344 -507.78949 0 465100 -507.78961 -507.78961 117.564 56.865403 130.48771 165.33888 -507.78961 0 465200 -507.79056 -507.79056 -0.62971829 -0.67539391 -0.61079226 -0.60296871 -507.79056 0 465300 -507.79056 -507.79056 0.012525075 -0.11900713 1.0569495 -0.90036719 -507.79056 0 465400 -507.79056 -507.79056 0.020882343 -0.044969782 0.0094672426 0.098149569 -507.79056 0 465484 -507.79056 -507.79056 0.00065243712 0.0067606231 0.00033187882 -0.0051351905 -507.79056 0 Loop time of 0.901221 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.789485118 -507.790562244 -507.790562244 Force two-norm initial, final = 0.627629 3.2321e-05 Force max component initial, final = 0.493183 7.16939e-06 Final line search alpha, max atom move = 1 7.16939e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79738 | 0.79738 | 0.79738 | 0.0 | 88.48 Neigh | 0.028771 | 0.028771 | 0.028771 | 0.0 | 3.19 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 2.09 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.06 Other | | 0.05567 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 465484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465484 -507.86743 -507.86743 130.13373 719.109 7.4135437 -336.12136 -507.86743 0 465500 -507.86793 -507.86793 10.062302 9.1242182 12.445528 8.6171596 -507.86793 0 465600 -507.86801 -507.86801 0.73089095 0.7662591 0.40054215 1.0258716 -507.86801 0 465700 -507.86801 -507.86801 -0.64434596 -1.0094089 -0.95388894 0.030259973 -507.86801 0 465800 -507.86801 -507.86801 -0.091285189 -0.32681764 0.073519169 -0.020557092 -507.86801 0 465900 -507.86801 -507.86801 0.0062507287 -0.028985392 0.032553764 0.015183814 -507.86801 0 466000 -507.86801 -507.86801 0.00030762899 0.00014830081 0.00072699931 4.7586856e-05 -507.86801 0 466100 -507.86801 -507.86801 1.4621123e-05 -4.1106828e-05 -1.5148537e-05 0.00010011873 -507.86801 0 466200 -507.86801 -507.86801 -7.9368527e-07 1.4778624e-06 -2.3901304e-06 -1.4687878e-06 -507.86801 0 466300 -507.86801 -507.86801 -2.2798044e-08 -2.8350598e-08 -6.7919553e-09 -3.3251578e-08 -507.86801 0 466400 -507.86801 -507.86801 3.4893533e-10 -1.0248796e-09 -1.1939068e-10 2.1910762e-09 -507.86801 0 466459 -507.86801 -507.86801 2.0728006e-08 2.7011078e-08 1.4961324e-08 2.0211617e-08 -507.86801 0 Loop time of 2.28545 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.867434801 -507.868008006 -507.868008006 Force two-norm initial, final = 0.633003 2.92821e-11 Force max component initial, final = 0.567726 2.13187e-11 Final line search alpha, max atom move = 1 2.13187e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0477 | 2.0477 | 2.0477 | 0.0 | 89.60 Neigh | 0.046896 | 0.046896 | 0.046896 | 0.0 | 2.05 Comm | 0.046789 | 0.046789 | 0.046789 | 0.0 | 2.05 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.05 Other | | 0.1426 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466459 -507.93334 -507.93334 135.6227 683.56557 28.450544 -305.14801 -507.93334 0 466500 -507.93383 -507.93383 21.629698 -8.0308688 -2.4443258 75.364289 -507.93383 0 466600 -507.93385 -507.93385 0.0022670612 -1.480935 -0.95761731 2.4453534 -507.93385 0 466700 -507.93385 -507.93385 -0.04906359 1.1602984 0.57496028 -1.8824495 -507.93385 0 466800 -507.93385 -507.93385 -0.55743107 -0.58359267 -0.73904985 -0.34965071 -507.93385 0 466900 -507.93385 -507.93385 -0.0014902378 -0.0066110841 -0.0079528732 0.010093244 -507.93385 0 467000 -507.93385 -507.93385 -1.9910388e-05 -6.2089618e-05 -6.5602466e-05 6.7960919e-05 -507.93385 0 467100 -507.93385 -507.93385 3.5940114e-06 4.2123939e-06 2.5914291e-06 3.9782112e-06 -507.93385 0 467200 -507.93385 -507.93385 1.2705223e-07 7.8330756e-08 -9.6136512e-08 3.9896243e-07 -507.93385 0 467300 -507.93385 -507.93385 -1.2251779e-09 4.576036e-11 -1.5977994e-09 -2.1234945e-09 -507.93385 0 467309 -507.93385 -507.93385 -5.3028975e-10 -3.9432656e-09 3.0961277e-11 2.3214351e-09 -507.93385 0 Loop time of 2.02772 on 1 procs for 850 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.933342852 -507.933846102 -507.933846102 Force two-norm initial, final = 0.597003 4.55543e-12 Force max component initial, final = 0.539669 3.11234e-12 Final line search alpha, max atom move = 1 3.11234e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8082 | 1.8082 | 1.8082 | 0.0 | 89.17 Neigh | 0.047827 | 0.047827 | 0.047827 | 0.0 | 2.36 Comm | 0.042024 | 0.042024 | 0.042024 | 0.0 | 2.07 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.05 Other | | 0.1285 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467309 -507.98599 -507.98599 81.697462 541.85459 19.543539 -316.30574 -507.98599 0 467400 -507.98652 -507.98652 2.129154 0.62488542 0.37096365 5.3916129 -507.98652 0 467500 -507.98653 -507.98653 -0.20451363 -1.0480218 -0.72472033 1.1592012 -507.98653 0 467600 -507.98653 -507.98653 -0.094236425 -0.15433491 -0.11663113 -0.011743234 -507.98653 0 467700 -507.98653 -507.98653 0.039425621 0.034129777 0.049651367 0.03449572 -507.98653 0 467800 -507.98653 -507.98653 -8.5976224e-06 1.1183959e-05 -6.902747e-06 -3.007408e-05 -507.98653 0 467900 -507.98653 -507.98653 2.0409609e-07 2.4171876e-07 1.7657798e-07 1.9399152e-07 -507.98653 0 467925 -507.98653 -507.98653 -4.664473e-08 -8.36973e-08 7.7468192e-09 -6.3983709e-08 -507.98653 0 Loop time of 1.44757 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.98598639 -507.986526366 -507.986526366 Force two-norm initial, final = 0.502928 8.59153e-11 Force max component initial, final = 0.427795 6.60625e-11 Final line search alpha, max atom move = 1 6.60625e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.29 | 1.29 | 1.29 | 0.0 | 89.12 Neigh | 0.03578 | 0.03578 | 0.03578 | 0.0 | 2.47 Comm | 0.030128 | 0.030128 | 0.030128 | 0.0 | 2.08 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.05 Other | | 0.09077 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37174 ave 37174 max 37174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37174 Ave neighs/atom = 320.466 Neighbor list builds = 41 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 : 467925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467925 -508.02435 -508.02435 15.394245 330.27753 2.4989356 -286.59373 -508.02435 0 468000 -508.02475 -508.02475 14.264165 48.084999 16.721286 -22.013789 -508.02475 0 468100 -508.02476 -508.02476 1.1071363 1.5654357 1.1084302 0.6475429 -508.02476 0 468200 -508.02476 -508.02476 -0.20148075 -0.25939369 -0.4131085 0.068059944 -508.02476 0 468300 -508.02476 -508.02476 0.059238576 0.11877987 -0.13428517 0.19322103 -508.02476 0 468400 -508.02476 -508.02476 0.00097325227 -0.0015353689 0.0036007984 0.00085432737 -508.02476 0 468500 -508.02476 -508.02476 -5.8360878e-07 -8.4231975e-07 -9.5914138e-07 5.0634777e-08 -508.02476 0 468600 -508.02476 -508.02476 -4.9996069e-08 -3.3529201e-08 -1.3018491e-07 1.3725903e-08 -508.02476 0 468700 -508.02476 -508.02476 7.4387328e-09 -3.7637243e-09 1.2170081e-08 1.3909842e-08 -508.02476 0 468721 -508.02476 -508.02476 -9.3244725e-10 8.5461309e-10 -1.1792072e-09 -2.4727476e-09 -508.02476 0 Loop time of 1.81827 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.024347657 -508.024763175 -508.024763175 Force two-norm initial, final = 0.353435 3.46949e-12 Force max component initial, final = 0.260749 1.9524e-12 Final line search alpha, max atom move = 1 1.9524e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.628 | 1.628 | 1.628 | 0.0 | 89.54 Neigh | 0.039109 | 0.039109 | 0.039109 | 0.0 | 2.15 Comm | 0.037465 | 0.037465 | 0.037465 | 0.0 | 2.06 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.05 Other | | 0.1125 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37198 Ave neighs/atom = 320.672 Neighbor list builds = 45 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468721 -508.04646 -508.04646 -2.2794497 121.40641 12.505591 -140.75035 -508.04646 0 468800 -508.04657 -508.04657 0.82282588 1.3215024 1.1166555 0.030319799 -508.04657 0 468900 -508.04657 -508.04657 -0.042983416 -0.14060957 -0.10565919 0.11731851 -508.04657 0 469000 -508.04657 -508.04657 -0.00052418404 -0.0014025297 -0.0012379435 0.001067921 -508.04657 0 469100 -508.04657 -508.04657 -0.00017833834 -0.00020915614 -0.00011836452 -0.00020749436 -508.04657 0 469200 -508.04657 -508.04657 -1.282553e-08 2.6540522e-08 -5.1458765e-08 -1.3558346e-08 -508.04657 0 469300 -508.04657 -508.04657 -7.6187932e-09 -5.6928384e-09 -9.9866574e-09 -7.1768837e-09 -508.04657 0 469332 -508.04657 -508.04657 -6.3101205e-09 -5.5102782e-09 -6.7593487e-09 -6.6607346e-09 -508.04657 0 Loop time of 1.37718 on 1 procs for 611 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.046462368 -508.046567435 -508.046567435 Force two-norm initial, final = 0.151956 8.97496e-12 Force max component initial, final = 0.111115 5.33605e-12 Final line search alpha, max atom move = 1 5.33605e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.251 | 1.251 | 1.251 | 0.0 | 90.84 Neigh | 0.010381 | 0.010381 | 0.010381 | 0.0 | 0.75 Comm | 0.02759 | 0.02759 | 0.02759 | 0.0 | 2.00 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.05 Other | | 0.08734 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37198 Ave neighs/atom = 320.672 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469332 -508.05025 -508.05025 25.799888 -50.85953 37.939738 90.319455 -508.05025 0 469400 -508.05031 -508.05031 0.80310325 1.0846197 0.45828085 0.8664092 -508.05031 0 469500 -508.05031 -508.05031 0.087173951 0.19401549 0.14961093 -0.082104561 -508.05031 0 469600 -508.05031 -508.05031 0.34536079 -0.20173563 -0.69817668 1.9359947 -508.05031 0 469700 -508.05031 -508.05031 0.046571611 0.45929361 -0.011446311 -0.30813246 -508.05031 0 469800 -508.05031 -508.05031 0.012625724 0.022732675 0.0032269162 0.011917579 -508.05031 0 469900 -508.05031 -508.05031 1.0937569e-05 9.6080733e-06 1.0666388e-05 1.2538246e-05 -508.05031 0 470000 -508.05031 -508.05031 2.4778974e-07 2.0301073e-08 4.7850224e-07 2.4456591e-07 -508.05031 0 470066 -508.05031 -508.05031 -4.2253255e-08 -7.5045845e-08 -9.5490488e-09 -4.2164871e-08 -508.05031 0 Loop time of 1.68954 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 = -508.05025303 -508.05031387 -508.05031387 Force two-norm initial, final = 0.0924445 1.01338e-10 Force max component initial, final = 0.0713002 5.92466e-11 Final line search alpha, max atom move = 1 5.92466e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5408 | 1.5408 | 1.5408 | 0.0 | 91.20 Neigh | 0.0055273 | 0.0055273 | 0.0055273 | 0.0 | 0.33 Comm | 0.033606 | 0.033606 | 0.033606 | 0.0 | 1.99 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.03 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.05 Other | | 0.1083 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37190 ave 37190 max 37190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37190 Ave neighs/atom = 320.603 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 : 470066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470066 -508.03525 -508.03525 37.32039 -229.39519 49.999738 291.35662 -508.03525 0 470100 -508.03563 -508.03563 -9.3588832 -7.0574448 -10.365216 -10.653989 -508.03563 0 470200 -508.03565 -508.03565 0.1905056 0.56197306 -0.81042699 0.81997073 -508.03565 0 470300 -508.03565 -508.03565 -0.19997631 0.12352405 -0.4425044 -0.28094857 -508.03565 0 470400 -508.03565 -508.03565 -0.097356628 -0.019363887 -0.068723756 -0.20398224 -508.03565 0 470500 -508.03565 -508.03565 -0.00061262231 -0.00079857435 4.4400418e-05 -0.001083693 -508.03565 0 470600 -508.03565 -508.03565 -7.0697271e-06 -8.197254e-06 -3.4580598e-06 -9.5538674e-06 -508.03565 0 470700 -508.03565 -508.03565 -7.1216955e-09 5.572524e-08 -2.6063586e-07 1.8354553e-07 -508.03565 0 470771 -508.03565 -508.03565 1.6038482e-08 1.5528169e-08 1.64262e-08 1.6161078e-08 -508.03565 0 Loop time of 1.60528 on 1 procs for 705 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.03525087 -508.035648931 -508.035648931 Force two-norm initial, final = 0.305954 2.4135e-11 Force max component initial, final = 0.23001 1.29677e-11 Final line search alpha, max atom move = 1 1.29677e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4413 | 1.4413 | 1.4413 | 0.0 | 89.78 Neigh | 0.030138 | 0.030138 | 0.030138 | 0.0 | 1.88 Comm | 0.032919 | 0.032919 | 0.032919 | 0.0 | 2.05 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.05 Other | | 0.09996 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470771 -508.00244 -508.00244 -8.8088291 -427.70039 27.150069 374.12383 -508.00244 0 470800 -508.00304 -508.00304 9.4219309 2.2041811 14.831178 11.230433 -508.00304 0 470900 -508.00308 -508.00308 0.13326172 0.15201011 0.075174919 0.17260014 -508.00308 0 470990 -508.00308 -508.00308 0.034422296 0.071558903 0.02377995 0.0079280348 -508.00308 0 Loop time of 0.52665 on 1 procs for 219 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 = -508.00244029 -508.00307756 -508.00307756 Force two-norm initial, final = 0.460735 6.25699e-05 Force max component initial, final = 0.337669 5.65094e-05 Final line search alpha, max atom move = 1 5.65094e-05 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4527 | 0.4527 | 0.4527 | 0.0 | 85.96 Neigh | 0.030704 | 0.030704 | 0.030704 | 0.0 | 5.83 Comm | 0.011593 | 0.011593 | 0.011593 | 0.0 | 2.20 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.05 Other | | 0.03134 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37222 ave 37222 max 37222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37222 Ave neighs/atom = 320.879 Neighbor list builds = 37 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 : 470990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470990 -507.95252 -507.95252 -89.217226 -598.7134 -19.737802 350.79952 -507.95252 0 471000 -507.95299 -507.95299 -126.30779 -8.8404557 -315.96213 -54.120782 -507.95299 0 471100 -507.9531 -507.9531 -5.6152268 -0.62531844 -11.08761 -5.1327515 -507.9531 0 471200 -507.9531 -507.9531 -1.1658127 -1.6843961 -0.38804523 -1.4249966 -507.9531 0 471300 -507.9531 -507.9531 -0.73608481 -1.1354739 -0.60588502 -0.46689551 -507.9531 0 471400 -507.9531 -507.9531 -0.00025995738 -0.0036609467 0.00099292833 0.0018881462 -507.9531 0 471500 -507.9531 -507.9531 -3.1977478e-06 0.00011847149 -3.2744208e-06 -0.00012479032 -507.9531 0 471600 -507.9531 -507.9531 2.710076e-07 -2.8703102e-07 4.4826587e-07 6.5178793e-07 -507.9531 0 471602 -507.9531 -507.9531 8.5267224e-09 -1.921301e-09 1.5905022e-07 -1.3154875e-07 -507.9531 0 Loop time of 1.39269 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.95251715 -507.953096138 -507.953096138 Force two-norm initial, final = 0.556947 1.73314e-10 Force max component initial, final = 0.472705 1.25565e-10 Final line search alpha, max atom move = 1 1.25565e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2501 | 1.2501 | 1.2501 | 0.0 | 89.76 Neigh | 0.026047 | 0.026047 | 0.026047 | 0.0 | 1.87 Comm | 0.028506 | 0.028506 | 0.028506 | 0.0 | 2.05 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.05 Other | | 0.0871 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471602 -507.88571 -507.88571 -139.82146 -698.25462 -45.161244 323.95147 -507.88571 0 471700 -507.88622 -507.88622 1.6034761 0.96871352 3.7949527 0.046762182 -507.88622 0 471800 -507.88623 -507.88623 -1.4036478 -0.81132984 -2.4816514 -0.91796215 -507.88623 0 471900 -507.88623 -507.88623 -0.14645896 0.55593452 -0.29980037 -0.69551102 -507.88623 0 472000 -507.88623 -507.88623 -0.026883254 -0.01749157 -0.031194102 -0.03196409 -507.88623 0 472100 -507.88623 -507.88623 -0.00037288198 -0.00041511205 -0.00022684516 -0.00047668874 -507.88623 0 472200 -507.88623 -507.88623 -1.2644012e-05 -3.6057004e-05 1.517669e-05 -1.7051724e-05 -507.88623 0 472300 -507.88623 -507.88623 -3.8480303e-08 -3.4389303e-08 -4.4721813e-08 -3.6329791e-08 -507.88623 0 472400 -507.88623 -507.88623 -8.8531828e-09 -6.0528731e-08 -4.3783727e-08 7.775291e-08 -507.88623 0 472500 -507.88623 -507.88623 5.5839784e-09 9.908785e-09 4.398355e-09 2.4447952e-09 -507.88623 0 472600 -507.88623 -507.88623 -8.1272106e-10 -1.2056088e-09 -8.6713894e-10 -3.6541548e-10 -507.88623 0 472619 -507.88623 -507.88623 -5.3651662e-10 -5.5220999e-10 -5.4055395e-10 -5.1678594e-10 -507.88623 0 Loop time of 2.32035 on 1 procs for 1017 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.885706691 -507.886226152 -507.886226152 Force two-norm initial, final = 0.615919 1.32414e-12 Force max component initial, final = 0.551292 4.3609e-13 Final line search alpha, max atom move = 1 4.3609e-13 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1067 | 2.1067 | 2.1067 | 0.0 | 90.79 Neigh | 0.017999 | 0.017999 | 0.017999 | 0.0 | 0.78 Comm | 0.046454 | 0.046454 | 0.046454 | 0.0 | 2.00 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.05 Other | | 0.1477 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 Neighbor list builds = 21 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 : 472619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472619 -507.80444 -507.80444 -101.52446 -678.42353 -35.862396 409.71256 -507.80444 0 472700 -507.80523 -507.80523 -3.5399408 11.446984 -13.344957 -8.7218492 -507.80523 0 472800 -507.80523 -507.80523 0.1906518 0.19273257 0.14373478 0.23548805 -507.80523 0 472900 -507.80523 -507.80523 -0.00069371365 -0.0010903902 -0.0017270446 0.00073629389 -507.80523 0 473000 -507.80523 -507.80523 -6.4082268e-06 -1.447223e-06 -1.3125246e-05 -4.6522114e-06 -507.80523 0 473100 -507.80523 -507.80523 5.335824e-09 6.9427874e-09 -9.0983695e-09 1.8163054e-08 -507.80523 0 473118 -507.80523 -507.80523 1.3931353e-08 1.1837657e-08 -3.9444858e-09 3.3900887e-08 -507.80523 0 Loop time of 1.1557 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.804443991 -507.805231636 -507.805231636 Force two-norm initial, final = 0.637135 3.02035e-11 Force max component initial, final = 0.535612 2.67594e-11 Final line search alpha, max atom move = 1 2.67594e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.04 | 1.04 | 1.04 | 0.0 | 89.99 Neigh | 0.017744 | 0.017744 | 0.017744 | 0.0 | 1.54 Comm | 0.023647 | 0.023647 | 0.023647 | 0.0 | 2.05 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.05 Other | | 0.07355 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473118 -507.71662 -507.71662 34.599197 -524.2532 -4.0335603 632.08435 -507.71662 0 473200 -507.71837 -507.71837 9.8249607 10.794908 9.1193119 9.5606619 -507.71837 0 473300 -507.71838 -507.71838 2.9282618 3.7330885 4.9310476 0.12064922 -507.71838 0 473400 -507.71838 -507.71838 -1.5519408 -0.44866775 -1.3421445 -2.8650101 -507.71838 0 473500 -507.71839 -507.71839 0.75120206 0.3173949 1.1731477 0.7630636 -507.71839 0 473600 -507.71839 -507.71839 -0.0013386406 -0.0040502515 0.0023765684 -0.0023422388 -507.71839 0 473700 -507.71839 -507.71839 -2.6370014e-05 4.5737374e-06 -6.7476955e-05 -1.6206823e-05 -507.71839 0 473800 -507.71839 -507.71839 9.798879e-07 1.8979281e-06 -1.459245e-06 2.5009807e-06 -507.71839 0 473900 -507.71839 -507.71839 -4.2140165e-09 -1.269975e-08 2.5772001e-09 -2.5194992e-09 -507.71839 0 474000 -507.71839 -507.71839 -1.0145951e-09 -7.047401e-10 -7.1836211e-10 -1.6206832e-09 -507.71839 0 474061 -507.71839 -507.71839 4.8688254e-10 2.9407653e-09 8.6003593e-10 -2.3401537e-09 -507.71839 0 Loop time of 2.22014 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.716619845 -507.71838516 -507.71838516 Force two-norm initial, final = 0.671175 3.58841e-12 Force max component initial, final = 0.499026 2.32249e-12 Final line search alpha, max atom move = 1 2.32249e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9773 | 1.9773 | 1.9773 | 0.0 | 89.06 Neigh | 0.056534 | 0.056534 | 0.056534 | 0.0 | 2.55 Comm | 0.045885 | 0.045885 | 0.045885 | 0.0 | 2.07 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.05 Other | | 0.139 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 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 : 474061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474061 -507.634 -507.634 117.77868 -394.23551 9.8237357 737.74781 -507.634 0 474100 -507.63622 -507.63622 -7.8040959 -1.1152055 -11.311926 -10.985156 -507.63622 0 474200 -507.6363 -507.6363 -1.568702 -13.191347 3.6066822 4.8785589 -507.6363 0 474300 -507.6363 -507.6363 1.1522117 1.0278759 1.0796337 1.3491254 -507.6363 0 474400 -507.6363 -507.6363 0.028095706 0.022526783 0.036595785 0.025164549 -507.6363 0 474500 -507.6363 -507.6363 1.618542e-07 -4.0232747e-06 3.7952723e-06 7.1356492e-07 -507.6363 0 474600 -507.6363 -507.6363 -4.8943213e-08 -7.9388476e-08 -1.0302175e-08 -5.7138989e-08 -507.6363 0 474625 -507.6363 -507.6363 5.0817446e-09 -1.5248866e-09 6.4015165e-09 1.0368604e-08 -507.6363 0 Loop time of 1.31388 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.633995039 -507.636302305 -507.636302305 Force two-norm initial, final = 0.689283 1.24866e-11 Force max component initial, final = 0.58252 8.18627e-12 Final line search alpha, max atom move = 1 8.18627e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1505 | 1.1505 | 1.1505 | 0.0 | 87.56 Neigh | 0.054021 | 0.054021 | 0.054021 | 0.0 | 4.11 Comm | 0.028155 | 0.028155 | 0.028155 | 0.0 | 2.14 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.05 Other | | 0.08042 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 474625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474625 -507.56183 -507.56183 121.91855 -306.42002 10.36892 661.80675 -507.56183 0 474700 -507.56363 -507.56363 -3.2699875 -11.407603 -12.304134 13.901774 -507.56363 0 474800 -507.56364 -507.56364 0.15262874 0.049555074 1.9059692 -1.497638 -507.56364 0 474900 -507.56364 -507.56364 0.065893595 0.0064237993 0.17656464 0.014692347 -507.56364 0 475000 -507.56364 -507.56364 -4.7790046e-05 -0.0058173223 -0.0022774915 0.0079514437 -507.56364 0 475100 -507.56364 -507.56364 -9.9864035e-08 -1.5544507e-06 -1.2043892e-06 2.4592479e-06 -507.56364 0 475200 -507.56364 -507.56364 -3.8384745e-08 -1.8618872e-07 -8.3802584e-08 1.5483707e-07 -507.56364 0 475300 -507.56364 -507.56364 1.1603448e-08 1.1246563e-08 1.1585331e-08 1.1978451e-08 -507.56364 0 475305 -507.56364 -507.56364 -4.0932806e-10 1.268198e-09 2.4124088e-09 -4.908591e-09 -507.56364 0 Loop time of 1.58197 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.561828577 -507.563640219 -507.563640219 Force two-norm initial, final = 0.601257 5.26543e-12 Force max component initial, final = 0.522665 3.87638e-12 Final line search alpha, max atom move = 1 3.87638e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.413 | 1.413 | 1.413 | 0.0 | 89.32 Neigh | 0.035055 | 0.035055 | 0.035055 | 0.0 | 2.22 Comm | 0.032826 | 0.032826 | 0.032826 | 0.0 | 2.08 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.05 Other | | 0.1001 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 475305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475305 -507.50237 -507.50237 143.14657 -154.29762 17.070403 566.66692 -507.50237 0 475400 -507.50364 -507.50364 -5.5243079 -14.612129 -0.23363134 -1.7271632 -507.50364 0 475500 -507.50364 -507.50364 -0.38466559 -0.77631433 0.068513848 -0.4461963 -507.50364 0 475600 -507.50364 -507.50364 -0.06895083 0.1882711 -0.3634123 -0.031711285 -507.50364 0 475700 -507.50364 -507.50364 0.1918574 0.27225453 0.045910197 0.25740748 -507.50364 0 475800 -507.50364 -507.50364 0.49033296 0.37352684 0.42645729 0.67101474 -507.50364 0 475900 -507.50364 -507.50364 0.00022645377 -0.019716707 0.056236163 -0.035840095 -507.50364 0 476000 -507.50364 -507.50364 0.0017859909 0.020106653 -0.0037204683 -0.011028212 -507.50364 0 476100 -507.50364 -507.50364 0.00018251664 0.00043812872 0.00049106942 -0.00038164822 -507.50364 0 476200 -507.50364 -507.50364 9.2981104e-07 1.2628116e-06 8.0728866e-07 7.1933287e-07 -507.50364 0 476253 -507.50364 -507.50364 -3.2551267e-08 9.0280009e-08 1.0084139e-07 -2.8877521e-07 -507.50364 0 Loop time of 2.12393 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.502367617 -507.503643255 -507.503643255 Force two-norm initial, final = 0.485292 3.19722e-10 Force max component initial, final = 0.44762 2.28108e-10 Final line search alpha, max atom move = 1 2.28108e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.905 | 1.905 | 1.905 | 0.0 | 89.69 Neigh | 0.040423 | 0.040423 | 0.040423 | 0.0 | 1.90 Comm | 0.043617 | 0.043617 | 0.043617 | 0.0 | 2.05 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.05 Other | | 0.1335 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476253 -507.45874 -507.45874 149.55155 -10.263512 18.567384 440.35079 -507.45874 0 476300 -507.45944 -507.45944 22.621963 -4.9961693 49.497376 23.364683 -507.45944 0 476400 -507.45947 -507.45947 0.39013156 0.62123606 0.19021078 0.35894782 -507.45947 0 476500 -507.45947 -507.45947 0.015170155 0.017349125 -0.055333588 0.083494929 -507.45947 0 476600 -507.45947 -507.45947 0.0037464778 -0.025648748 0.0059487696 0.030939412 -507.45947 0 476700 -507.45947 -507.45947 -0.0023174291 -0.0025485022 -0.0025500286 -0.0018537565 -507.45947 0 476800 -507.45947 -507.45947 -3.4502517e-07 -2.3352982e-08 3.0315024e-07 -1.3148728e-06 -507.45947 0 476900 -507.45947 -507.45947 1.1221933e-08 -4.1305047e-09 1.9852503e-08 1.7943801e-08 -507.45947 0 476916 -507.45947 -507.45947 7.0477937e-09 8.8110855e-11 1.0143604e-08 1.0911666e-08 -507.45947 0 Loop time of 1.50263 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 = -507.458736792 -507.459468271 -507.459468271 Force two-norm initial, final = 0.363633 1.27836e-11 Force max component initial, final = 0.347915 8.62144e-12 Final line search alpha, max atom move = 1 8.62144e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3533 | 1.3533 | 1.3533 | 0.0 | 90.06 Neigh | 0.022044 | 0.022044 | 0.022044 | 0.0 | 1.47 Comm | 0.030847 | 0.030847 | 0.030847 | 0.0 | 2.05 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.05 Other | | 0.09544 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476916 -507.43218 -507.43218 107.01268 37.38913 13.227018 270.42188 -507.43218 0 477000 -507.43243 -507.43243 -1.8633722 -5.2921557 0.21445763 -0.51241863 -507.43243 0 477100 -507.43243 -507.43243 -0.027934979 -0.10489895 -0.61900403 0.64009805 -507.43243 0 477200 -507.43243 -507.43243 -0.03284152 -0.09057693 0.22426144 -0.23220907 -507.43243 0 477300 -507.43243 -507.43243 -0.0039002353 0.014029744 0.023249352 -0.048979801 -507.43243 0 477400 -507.43243 -507.43243 2.0014526e-05 -0.00043240836 0.00036431387 0.00012813807 -507.43243 0 477500 -507.43243 -507.43243 4.4345341e-07 -1.32036e-06 -3.3191e-06 5.9698203e-06 -507.43243 0 477600 -507.43243 -507.43243 -1.1088336e-09 1.6980781e-08 -2.5392756e-09 -1.7768006e-08 -507.43243 0 477683 -507.43243 -507.43243 2.12978e-09 1.0588702e-08 -4.0951932e-09 -1.0416909e-10 -507.43243 0 Loop time of 1.72882 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.432180605 -507.432431786 -507.432431786 Force two-norm initial, final = 0.223653 9.09693e-12 Force max component initial, final = 0.213698 8.36844e-12 Final line search alpha, max atom move = 1 8.36844e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5591 | 1.5591 | 1.5591 | 0.0 | 90.18 Neigh | 0.023731 | 0.023731 | 0.023731 | 0.0 | 1.37 Comm | 0.035343 | 0.035343 | 0.035343 | 0.0 | 2.04 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.05 Other | | 0.1096 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 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 : 477683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477683 -507.42201 -507.42201 37.753803 25.702746 3.4182186 84.140445 -507.42201 0 477700 -507.42203 -507.42203 0.88260134 1.3571993 0.99265251 0.2979522 -507.42203 0 477800 -507.42203 -507.42203 2.0988696 2.6964099 1.867505 1.7326938 -507.42203 0 477900 -507.42203 -507.42203 0.19842381 0.12039595 -1.5831142 2.0579897 -507.42203 0 478000 -507.42203 -507.42203 -1.056447 -1.1404437 -1.1085116 -0.92038566 -507.42203 0 478100 -507.42203 -507.42203 0.52529832 -0.37323674 1.2480284 0.70110325 -507.42203 0 478200 -507.42203 -507.42203 0.076236031 0.0072672104 0.17751242 0.043928461 -507.42203 0 478300 -507.42203 -507.42203 0.01607969 0.0020764054 0.026450433 0.019712231 -507.42203 0 478400 -507.42203 -507.42203 7.4207168e-05 -0.0010702228 0.0012219259 7.0918417e-05 -507.42203 0 478500 -507.42203 -507.42203 -4.892145e-08 -2.9012923e-07 6.0923521e-07 -4.6587033e-07 -507.42203 0 478600 -507.42203 -507.42203 5.8713094e-09 1.2493141e-09 2.046891e-08 -4.1042954e-09 -507.42203 0 478662 -507.42203 -507.42203 2.169751e-09 5.4202758e-09 1.3433045e-09 -2.5432739e-10 -507.42203 0 Loop time of 2.16119 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.422008402 -507.42203032 -507.42203032 Force two-norm initial, final = 0.0712529 4.84198e-12 Force max component initial, final = 0.0664996 4.28398e-12 Final line search alpha, max atom move = 1 4.28398e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9641 | 1.9641 | 1.9641 | 0.0 | 90.88 Neigh | 0.012709 | 0.012709 | 0.012709 | 0.0 | 0.59 Comm | 0.043975 | 0.043975 | 0.043975 | 0.0 | 2.03 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.06 Other | | 0.1389 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478662 -507.42877 -507.42877 -34.319165 10.397841 -10.108409 -103.24693 -507.42877 0 478700 -507.42889 -507.42889 1.1700332 2.2374752 -4.77669 6.0493144 -507.42889 0 478800 -507.42889 -507.42889 0.86184159 1.1164342 0.59401774 0.8750728 -507.42889 0 478900 -507.42889 -507.42889 -0.40413924 0.44701718 -0.4992099 -1.160225 -507.42889 0 479000 -507.42889 -507.42889 -0.19980696 0.30172048 -1.3484487 0.44730733 -507.42889 0 479100 -507.42889 -507.42889 -0.0067225891 0.0049490413 0.0055918057 -0.030708614 -507.42889 0 479161 -507.42889 -507.42889 0.0026825555 0.0052641134 0.0043469102 -0.0015633569 -507.42889 0 Loop time of 1.10679 on 1 procs for 499 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.428771671 -507.428892298 -507.428892298 Force two-norm initial, final = 0.0954978 5.60212e-06 Force max component initial, final = 0.0816033 4.16038e-06 Final line search alpha, max atom move = 1 4.16038e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99566 | 0.99566 | 0.99566 | 0.0 | 89.96 Neigh | 0.017072 | 0.017072 | 0.017072 | 0.0 | 1.54 Comm | 0.022924 | 0.022924 | 0.022924 | 0.0 | 2.07 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.05 Other | | 0.07042 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479161 -507.4542 -507.4542 -84.502786 44.896782 -23.876724 -274.52842 -507.4542 0 479200 -507.45467 -507.45467 -5.4284654 -2.1266497 0.56715446 -14.725901 -507.45467 0 479300 -507.4547 -507.4547 -0.23412658 -0.97560081 -2.3589326 2.6321536 -507.4547 0 479400 -507.45471 -507.45471 -0.4630525 0.55598841 -1.6482547 -0.29689116 -507.45471 0 479500 -507.45471 -507.45471 -0.33264184 -0.32799137 -0.0041693562 -0.66576481 -507.45471 0 479600 -507.45471 -507.45471 0.00999971 0.0099761767 0.0089187747 0.011104179 -507.45471 0 479700 -507.45471 -507.45471 0.00016264255 -0.00048968374 -0.0003869713 0.0013645827 -507.45471 0 479800 -507.45471 -507.45471 2.1744942e-05 -9.7680697e-05 -3.1062074e-05 0.0001939776 -507.45471 0 479900 -507.45471 -507.45471 1.1943884e-06 1.2966893e-06 1.0189317e-06 1.267544e-06 -507.45471 0 480000 -507.45471 -507.45471 5.9990595e-09 1.1749201e-08 1.5238415e-09 4.7241362e-09 -507.45471 0 480009 -507.45471 -507.45471 -1.8471501e-09 -8.0545572e-10 -3.2534165e-09 -1.482578e-09 -507.45471 0 Loop time of 1.9813 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.454198988 -507.454705988 -507.454705988 Force two-norm initial, final = 0.239389 4.86631e-12 Force max component initial, final = 0.216965 2.5709e-12 Final line search alpha, max atom move = 1 2.5709e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7506 | 1.7506 | 1.7506 | 0.0 | 88.36 Neigh | 0.060841 | 0.060841 | 0.060841 | 0.0 | 3.07 Comm | 0.042423 | 0.042423 | 0.042423 | 0.0 | 2.14 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.05 Other | | 0.1262 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480009 -507.4983 -507.4983 -84.882885 178.46722 -31.255069 -401.8608 -507.4983 0 480100 -507.49931 -507.49931 -21.127326 -16.160776 -6.9932157 -40.227987 -507.49931 0 480200 -507.49931 -507.49931 0.1629094 -0.2601148 0.056740253 0.69210274 -507.49931 0 480292 -507.49931 -507.49931 -0.051944855 -0.11566387 -0.085977637 0.045806944 -507.49931 0 Loop time of 0.669045 on 1 procs for 283 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.4983033 -507.499313085 -507.499313085 Force two-norm initial, final = 0.37127 0.000167953 Force max component initial, final = 0.31755 9.13767e-05 Final line search alpha, max atom move = 1 9.13767e-05 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57098 | 0.57098 | 0.57098 | 0.0 | 85.34 Neigh | 0.042182 | 0.042182 | 0.042182 | 0.0 | 6.30 Comm | 0.015151 | 0.015151 | 0.015151 | 0.0 | 2.26 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.05 Other | | 0.04034 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480292 -507.55909 -507.55909 -65.550226 334.33697 -30.723082 -500.26457 -507.55909 0 480300 -507.56016 -507.56016 34.390337 60.800574 -16.504669 58.875104 -507.56016 0 480400 -507.5606 -507.5606 -21.730309 -53.09243 -24.617741 12.519244 -507.5606 0 480500 -507.56063 -507.56063 -0.68865104 -1.098526 6.568604 -7.5360311 -507.56063 0 480600 -507.56064 -507.56064 -1.919664 -2.9478167 0.24504684 -3.0562221 -507.56064 0 480700 -507.56064 -507.56064 0.048846255 -0.14013059 0.10529836 0.18137099 -507.56064 0 480800 -507.56064 -507.56064 0.011222406 0.0746877 -0.091339336 0.050318854 -507.56064 0 480900 -507.56064 -507.56064 0.0012413301 -0.0087576435 0.0015778269 0.010903807 -507.56064 0 481000 -507.56064 -507.56064 -3.5379825e-05 0.0018693034 0.0024537737 -0.0044292166 -507.56064 0 481100 -507.56064 -507.56064 3.5632475e-08 2.4112776e-07 2.8528169e-07 -4.1951202e-07 -507.56064 0 481157 -507.56064 -507.56064 -2.7127996e-09 -7.5242661e-10 -6.8436373e-09 -5.4233485e-10 -507.56064 0 Loop time of 2.01656 on 1 procs for 865 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.559092461 -507.560635734 -507.560635734 Force two-norm initial, final = 0.501289 7.65121e-12 Force max component initial, final = 0.395233 5.40603e-12 Final line search alpha, max atom move = 1 5.40603e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7688 | 1.7688 | 1.7688 | 0.0 | 87.72 Neigh | 0.075268 | 0.075268 | 0.075268 | 0.0 | 3.73 Comm | 0.043698 | 0.043698 | 0.043698 | 0.0 | 2.17 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.05 Other | | 0.1275 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 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 : 481157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481157 -507.63412 -507.63412 -69.372203 425.18298 -33.417898 -599.88169 -507.63412 0 481200 -507.63607 -507.63607 24.839 74.943205 16.415963 -16.842167 -507.63607 0 481300 -507.63625 -507.63625 8.1403648 7.1257081 14.967273 2.3281129 -507.63625 0 481400 -507.63625 -507.63625 -1.0730265 -4.1787494 -2.9040261 3.8636961 -507.63625 0 481500 -507.63626 -507.63626 -0.56077698 1.4382859 -1.2781262 -1.8424907 -507.63626 0 481600 -507.63626 -507.63626 0.03756279 0.031314103 0.036247748 0.045126518 -507.63626 0 481700 -507.63626 -507.63626 8.2142846e-06 4.5794202e-05 -6.903667e-05 4.7885322e-05 -507.63626 0 481800 -507.63626 -507.63626 -1.2286252e-08 1.4916664e-07 -7.6308723e-08 -1.0971667e-07 -507.63626 0 481900 -507.63626 -507.63626 -4.5943752e-10 4.8898824e-09 4.1121047e-08 -4.7389242e-08 -507.63626 0 482000 -507.63626 -507.63626 8.281964e-10 -1.0617491e-11 -6.6975739e-10 3.1649641e-09 -507.63626 0 482015 -507.63626 -507.63626 -1.3468992e-08 -1.7227627e-08 -2.2157192e-08 -1.0221575e-09 -507.63626 0 Loop time of 2.07141 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.634120901 -507.636255823 -507.636255823 Force two-norm initial, final = 0.609548 2.22499e-11 Force max component initial, final = 0.473837 1.7499e-11 Final line search alpha, max atom move = 1 1.7499e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7742 | 1.7742 | 1.7742 | 0.0 | 85.65 Neigh | 0.12 | 0.12 | 0.12 | 0.0 | 5.79 Comm | 0.046825 | 0.046825 | 0.046825 | 0.0 | 2.26 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.05 Other | | 0.129 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 482015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482015 -507.72039 -507.72039 -36.387113 519.0428 -27.777358 -600.42678 -507.72039 0 482100 -507.72227 -507.72227 1.146126 -9.751672 5.9775806 7.2124694 -507.72227 0 482200 -507.72228 -507.72228 -2.0579434 -4.2336677 0.95018608 -2.8903486 -507.72228 0 482300 -507.72228 -507.72228 -0.11643281 0.027805176 -0.3714661 -0.0056375096 -507.72228 0 482400 -507.72228 -507.72228 -0.61560571 -0.48870004 -0.72779981 -0.63031728 -507.72228 0 482500 -507.72228 -507.72228 -4.2536691e-05 -0.00043601696 0.00057332035 -0.00026491346 -507.72228 0 482600 -507.72228 -507.72228 -4.9590841e-06 6.8774463e-05 -3.4702799e-05 -4.8948917e-05 -507.72228 0 482634 -507.72228 -507.72228 -4.4263968e-07 1.149182e-05 -1.7742576e-05 4.9228369e-06 -507.72228 0 Loop time of 1.3983 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.720386593 -507.722282827 -507.722282827 Force two-norm initial, final = 0.651222 1.7198e-08 Force max component initial, final = 0.47416 1.40102e-08 Final line search alpha, max atom move = 1 1.40102e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.242 | 1.242 | 1.242 | 0.0 | 88.82 Neigh | 0.036459 | 0.036459 | 0.036459 | 0.0 | 2.61 Comm | 0.029739 | 0.029739 | 0.029739 | 0.0 | 2.13 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.05 Other | | 0.08925 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482634 -507.80756 -507.80756 83.551912 675.67717 8.440589 -433.46202 -507.80756 0 482700 -507.80846 -507.80846 -8.7236059 -2.1894312 -3.7359319 -20.245454 -507.80846 0 482800 -507.80848 -507.80848 0.65451575 1.1671339 -0.51927017 1.3156835 -507.80848 0 482900 -507.80848 -507.80848 -1.3815064 -1.6625171 -1.1672962 -1.3147059 -507.80848 0 483000 -507.80848 -507.80848 0.0026032857 0.0093380953 -0.0314812 0.029952962 -507.80848 0 483100 -507.80848 -507.80848 -0.0060911886 -0.0091209737 -0.0035233082 -0.0056292838 -507.80848 0 483200 -507.80848 -507.80848 1.6085979e-06 -2.5882432e-05 4.3685371e-05 -1.2977145e-05 -507.80848 0 483300 -507.80848 -507.80848 -2.2218987e-08 -1.1298812e-09 -5.0963271e-08 -1.4563809e-08 -507.80848 0 483357 -507.80848 -507.80848 -5.4582275e-09 -3.3524008e-09 -5.423151e-09 -7.5991308e-09 -507.80848 0 Loop time of 1.74026 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.807561818 -507.808478481 -507.808478481 Force two-norm initial, final = 0.644949 9.36256e-12 Force max component initial, final = 0.533495 6.00118e-12 Final line search alpha, max atom move = 1 6.00118e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4974 | 1.4974 | 1.4974 | 0.0 | 86.05 Neigh | 0.09356 | 0.09356 | 0.09356 | 0.0 | 5.38 Comm | 0.038961 | 0.038961 | 0.038961 | 0.0 | 2.24 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.05 Other | | 0.1092 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 483357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483357 -507.8855 -507.8855 133.78966 709.08924 37.279085 -344.99933 -507.8855 0 483400 -507.88604 -507.88604 29.420505 8.4452492 17.984728 61.831539 -507.88604 0 483500 -507.88609 -507.88609 -0.99200863 -0.90642658 -1.8220232 -0.24757607 -507.88609 0 483600 -507.8861 -507.8861 0.59505916 1.4945336 -0.38856441 0.67920825 -507.8861 0 483700 -507.8861 -507.8861 0.0042266896 0.0021013319 0.010347366 0.00023137106 -507.8861 0 483800 -507.8861 -507.8861 -1.070873e-07 -6.7733234e-09 -2.1562463e-07 -9.8863947e-08 -507.8861 0 483900 -507.8861 -507.8861 8.6483557e-09 9.678304e-09 1.1657951e-08 4.6088126e-09 -507.8861 0 483928 -507.8861 -507.8861 6.9970025e-09 5.8963172e-09 5.4980106e-09 9.5966796e-09 -507.8861 0 Loop time of 1.33395 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 = -507.885499066 -507.886095547 -507.886095547 Force two-norm initial, final = 0.629892 1.04674e-11 Force max component initial, final = 0.559854 7.57853e-12 Final line search alpha, max atom move = 1 7.57853e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1279 | 1.1279 | 1.1279 | 0.0 | 84.55 Neigh | 0.092749 | 0.092749 | 0.092749 | 0.0 | 6.95 Comm | 0.030988 | 0.030988 | 0.030988 | 0.0 | 2.32 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.05 Other | | 0.0815 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 110 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 : 483928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483928 -507.95085 -507.95085 103.96185 614.25648 39.975334 -342.34627 -507.95085 0 484000 -507.95145 -507.95145 1.0870074 11.24827 -4.087591 -3.8996572 -507.95145 0 484100 -507.95146 -507.95146 -0.17938378 1.4160923 -3.6047926 1.6505489 -507.95146 0 484200 -507.95146 -507.95146 1.9961969 0.33498114 3.0302717 2.6233378 -507.95146 0 484300 -507.95146 -507.95146 -0.077363027 -0.20037467 -0.033599623 0.0018852113 -507.95146 0 484400 -507.95146 -507.95146 0.00018944618 0.00035949416 0.0041427548 -0.0039339104 -507.95146 0 484500 -507.95146 -507.95146 2.1027571e-06 -1.9027209e-05 1.4540709e-05 1.0794772e-05 -507.95146 0 484600 -507.95146 -507.95146 1.1266239e-07 -4.1254609e-07 5.0315035e-07 2.473829e-07 -507.95146 0 484700 -507.95146 -507.95146 1.6329123e-08 8.6279887e-09 5.1367859e-08 -1.1008479e-08 -507.95146 0 484737 -507.95146 -507.95146 -6.2164753e-09 4.1722677e-09 -1.403542e-08 -8.7862731e-09 -507.95146 0 Loop time of 1.80048 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.950851223 -507.951459739 -507.951459739 Force two-norm initial, final = 0.56366 1.43976e-11 Force max component initial, final = 0.484984 1.10822e-11 Final line search alpha, max atom move = 1 1.10822e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6179 | 1.6179 | 1.6179 | 0.0 | 89.86 Neigh | 0.027108 | 0.027108 | 0.027108 | 0.0 | 1.51 Comm | 0.037505 | 0.037505 | 0.037505 | 0.0 | 2.08 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.05 Other | | 0.1168 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37154 ave 37154 max 37154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37154 Ave neighs/atom = 320.293 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484737 -508.00246 -508.00246 31.267106 427.6255 24.164009 -357.98819 -508.00246 0 484800 -508.00309 -508.00309 -9.2700708 -11.264192 22.455356 -39.001376 -508.00309 0 484900 -508.0031 -508.0031 2.3088647 5.6445883 0.20962618 1.0723798 -508.0031 0 485000 -508.0031 -508.0031 0.65417908 0.19417571 -0.77721249 2.545574 -508.0031 0 485100 -508.0031 -508.0031 0.35755885 0.31370757 0.42575639 0.3332126 -508.0031 0 485200 -508.0031 -508.0031 0.027977092 0.0310151 0.082568918 -0.029652743 -508.0031 0 485300 -508.0031 -508.0031 0.020812266 0.014030581 0.0019717848 0.046434432 -508.0031 0 485400 -508.0031 -508.0031 0.002615171 -0.0019566948 0.0070028213 0.0027993866 -508.0031 0 485500 -508.0031 -508.0031 5.8516136e-08 -1.0910332e-07 1.0514151e-06 -7.667634e-07 -508.0031 0 485600 -508.0031 -508.0031 -7.9631406e-09 1.2221379e-08 -1.675327e-08 -1.9357531e-08 -508.0031 0 485694 -508.0031 -508.0031 7.4177975e-10 4.2933383e-09 1.6537468e-09 -3.7217459e-09 -508.0031 0 Loop time of 2.13266 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.002462241 -508.003102563 -508.003102563 Force two-norm initial, final = 0.450814 6.12527e-12 Force max component initial, final = 0.337626 3.38892e-12 Final line search alpha, max atom move = 1 3.38892e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9131 | 1.9131 | 1.9131 | 0.0 | 89.70 Neigh | 0.035708 | 0.035708 | 0.035708 | 0.0 | 1.67 Comm | 0.044697 | 0.044697 | 0.044697 | 0.0 | 2.10 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.05 Other | | 0.1378 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37190 ave 37190 max 37190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37190 Ave neighs/atom = 320.603 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485694 -508.03904 -508.03904 -16.481733 212.47119 26.771567 -288.68796 -508.03904 0 485700 -508.0393 -508.0393 -146.07749 -144.67484 -122.50573 -171.0519 -508.0393 0 485800 -508.03943 -508.03943 -0.89349999 -1.6696518 2.1407015 -3.1515497 -508.03943 0 485900 -508.03943 -508.03943 -1.0568654 -0.55212424 -1.1426401 -1.475832 -508.03943 0 486000 -508.03943 -508.03943 1.0147917 0.50923468 -0.31364742 2.8487878 -508.03943 0 486100 -508.03943 -508.03943 0.0044138338 0.015851746 -0.014500843 0.011890598 -508.03943 0 486200 -508.03943 -508.03943 8.2682725e-05 0.00070767003 0.0021288574 -0.0025884793 -508.03943 0 486300 -508.03943 -508.03943 1.6682132e-06 5.7767099e-05 -1.5635768e-06 -5.1198883e-05 -508.03943 0 486400 -508.03943 -508.03943 1.3577234e-08 -2.6160437e-07 4.8570623e-07 -1.8337015e-07 -508.03943 0 486500 -508.03943 -508.03943 9.4803004e-09 1.2094995e-08 6.6912075e-09 9.6546982e-09 -508.03943 0 486600 -508.03943 -508.03943 -8.7284053e-09 -1.1898179e-08 -7.6207167e-09 -6.6663208e-09 -508.03943 0 486668 -508.03943 -508.03943 -1.3608633e-09 -3.5202448e-09 -2.9769625e-09 2.4146173e-09 -508.03943 0 Loop time of 2.18115 on 1 procs for 974 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.039040803 -508.039434874 -508.039434874 Force two-norm initial, final = 0.293456 4.89485e-12 Force max component initial, final = 0.227917 2.77875e-12 Final line search alpha, max atom move = 1 2.77875e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9427 | 1.9427 | 1.9427 | 0.0 | 89.07 Neigh | 0.050704 | 0.050704 | 0.050704 | 0.0 | 2.32 Comm | 0.046289 | 0.046289 | 0.046289 | 0.0 | 2.12 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.05 Other | | 0.14 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37186 ave 37186 max 37186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37186 Ave neighs/atom = 320.569 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486668 -508.05843 -508.05843 -7.2560965 26.488232 50.639419 -98.895941 -508.05843 0 486700 -508.05848 -508.05848 1.5595883 1.6898008 1.2844562 1.7045079 -508.05848 0 486800 -508.05849 -508.05849 3.195754 2.3683244 4.2180813 3.0008562 -508.05849 0 486900 -508.05849 -508.05849 0.88538252 -0.13953571 0.23382335 2.5618599 -508.05849 0 487000 -508.05849 -508.05849 0.055211578 -0.63841424 0.37123741 0.43281157 -508.05849 0 487100 -508.05849 -508.05849 -0.015713068 0.01371183 -0.023733154 -0.037117879 -508.05849 0 487200 -508.05849 -508.05849 -0.013265437 -0.015584812 -0.0029770235 -0.021234476 -508.05849 0 487300 -508.05849 -508.05849 -0.00063256867 0.019932693 0.0036293182 -0.025459718 -508.05849 0 487400 -508.05849 -508.05849 3.460079e-05 0.00033224848 -0.00025303073 2.4584614e-05 -508.05849 0 487500 -508.05849 -508.05849 -5.4458686e-08 4.467514e-07 -4.389993e-07 -1.7112815e-07 -508.05849 0 487587 -508.05849 -508.05849 -8.9194773e-09 -7.6860208e-09 -8.9873324e-09 -1.0085079e-08 -508.05849 0 Loop time of 2.00315 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.058430603 -508.058490709 -508.058490709 Force two-norm initial, final = 0.0947762 1.50186e-11 Force max component initial, final = 0.0780727 7.9618e-12 Final line search alpha, max atom move = 1 7.9618e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8158 | 1.8158 | 1.8158 | 0.0 | 90.65 Neigh | 0.013393 | 0.013393 | 0.013393 | 0.0 | 0.67 Comm | 0.041472 | 0.041472 | 0.041472 | 0.0 | 2.07 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.05 Other | | 0.1312 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37198 Ave neighs/atom = 320.672 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487587 -508.05884 -508.05884 20.454328 -145.99767 71.843797 135.51686 -508.05884 0 487600 -508.05893 -508.05893 -17.909035 -61.485864 6.6824758 1.0762821 -508.05893 0 487700 -508.05895 -508.05895 0.44467469 0.34712852 0.55968759 0.42720795 -508.05895 0 487800 -508.05895 -508.05895 0.48266172 -0.09490141 1.1016216 0.44126497 -508.05895 0 487900 -508.05895 -508.05895 0.06947645 -0.25832592 0.17042618 0.29632909 -508.05895 0 488000 -508.05895 -508.05895 0.030826225 -0.034774301 0.062919791 0.064333186 -508.05895 0 488100 -508.05895 -508.05895 -0.0058706914 -0.0071246398 -0.0083341796 -0.0021532548 -508.05895 0 488200 -508.05895 -508.05895 1.7803223e-06 -3.3313784e-05 7.0722837e-05 -3.2068087e-05 -508.05895 0 488300 -508.05895 -508.05895 -6.0851265e-07 -0.00017359438 0.00015901769 1.275115e-05 -508.05895 0 488400 -508.05895 -508.05895 3.4680353e-08 8.2996906e-07 -1.2674362e-08 -7.1325364e-07 -508.05895 0 488428 -508.05895 -508.05895 1.5364086e-08 1.1299175e-08 1.8333394e-08 1.6459689e-08 -508.05895 0 Loop time of 1.88589 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.058842127 -508.058949497 -508.058949497 Force two-norm initial, final = 0.172045 2.56125e-11 Force max component initial, final = 0.115254 1.44726e-11 Final line search alpha, max atom move = 1 1.44726e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7149 | 1.7149 | 1.7149 | 0.0 | 90.93 Neigh | 0.0062804 | 0.0062804 | 0.0062804 | 0.0 | 0.33 Comm | 0.038731 | 0.038731 | 0.038731 | 0.0 | 2.05 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.05 Other | | 0.1247 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 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 : 488428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488428 -508.04044 -508.04044 5.0991392 -344.81077 62.557148 297.55104 -508.04044 0 488500 -508.04085 -508.04085 -28.255244 -25.995945 -26.626739 -32.143047 -508.04085 0 488600 -508.04085 -508.04085 0.16349522 -1.0759515 -0.18466193 1.7510991 -508.04085 0 488700 -508.04085 -508.04085 0.0085965442 0.60929316 0.42551999 -1.0090235 -508.04085 0 488800 -508.04085 -508.04085 -0.0025032546 -0.0035025131 -0.0055320646 0.0015248139 -508.04085 0 488900 -508.04085 -508.04085 -0.0001745973 -5.6622508e-05 5.8035715e-05 -0.00052520512 -508.04085 0 488978 -508.04085 -508.04085 -6.4625919e-08 8.8009439e-08 9.0180897e-07 -1.1836962e-06 -508.04085 0 Loop time of 1.27808 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 = -508.040436662 -508.040853507 -508.040853507 Force two-norm initial, final = 0.371976 1.19241e-09 Force max component initial, final = 0.272212 9.34387e-10 Final line search alpha, max atom move = 1 9.34387e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1132 | 1.1132 | 1.1132 | 0.0 | 87.10 Neigh | 0.054505 | 0.054505 | 0.054505 | 0.0 | 4.26 Comm | 0.028493 | 0.028493 | 0.028493 | 0.0 | 2.23 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.06 Other | | 0.08097 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488978 -508.00442 -508.00442 -59.635308 -533.97064 17.116968 337.94774 -508.00442 0 489000 -508.0049 -508.0049 -8.9024368 -11.404928 -5.1897207 -10.112662 -508.0049 0 489100 -508.00495 -508.00495 -0.12703291 -0.71507847 -0.14680849 0.48078821 -508.00495 0 489200 -508.00495 -508.00495 0.0076789987 0.003208292 0.02567174 -0.0058430364 -508.00495 0 489300 -508.00495 -508.00495 4.0445244e-05 -0.00010966495 0.00019529486 3.5705826e-05 -508.00495 0 489400 -508.00495 -508.00495 2.2883578e-07 -2.6599682e-06 3.0216711e-06 3.2480447e-07 -508.00495 0 489446 -508.00495 -508.00495 5.8878293e-08 6.8629871e-08 6.0906589e-08 4.7098419e-08 -508.00495 0 Loop time of 1.05277 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.004420625 -508.004954033 -508.004954033 Force two-norm initial, final = 0.507766 9.3662e-11 Force max component initial, final = 0.421563 5.41955e-11 Final line search alpha, max atom move = 1 5.41955e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94392 | 0.94392 | 0.94392 | 0.0 | 89.66 Neigh | 0.018327 | 0.018327 | 0.018327 | 0.0 | 1.74 Comm | 0.021973 | 0.021973 | 0.021973 | 0.0 | 2.09 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.06 Other | | 0.06784 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489446 -507.95111 -507.95111 -126.07471 -664.73324 -21.413455 307.92256 -507.95111 0 489500 -507.95157 -507.95157 0.84805461 2.3714462 0.94527237 -0.77255472 -507.95157 0 489600 -507.95157 -507.95157 -0.25751625 -2.0775654 0.038954786 1.2660619 -507.95157 0 489700 -507.95157 -507.95157 -0.0014012543 -0.0071316231 -7.283758e-05 0.0030006977 -507.95157 0 489800 -507.95157 -507.95157 -2.808535e-07 -6.4113556e-06 3.1068823e-06 2.4619128e-06 -507.95157 0 489895 -507.95157 -507.95157 -5.1145034e-08 -4.4486354e-08 -5.172518e-08 -5.7223568e-08 -507.95157 0 Loop time of 1.03367 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.951109311 -507.951573816 -507.951573816 Force two-norm initial, final = 0.585149 8.83414e-11 Force max component initial, final = 0.524803 4.5169e-11 Final line search alpha, max atom move = 1 4.5169e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91326 | 0.91326 | 0.91326 | 0.0 | 88.35 Neigh | 0.031183 | 0.031183 | 0.031183 | 0.0 | 3.02 Comm | 0.022472 | 0.022472 | 0.022472 | 0.0 | 2.17 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.06 Other | | 0.06608 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489895 -507.89073 -507.89073 118.35598 79.686423 -187.08919 462.47071 -507.89073 0 489900 -507.89123 -507.89123 -143.24526 -137.05285 -82.515073 -210.16786 -507.89123 0 490000 -507.89148 -507.89148 0.057252083 0.039376237 -0.016232447 0.14861246 -507.89148 0 490100 -507.89148 -507.89148 0.074512379 0.07416033 0.051988794 0.097388012 -507.89148 0 490120 -507.89148 -507.89148 -0.065382387 -0.075389744 -0.071676299 -0.049081118 -507.89148 0 Loop time of 0.521843 on 1 procs for 225 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 = -507.890726343 -507.891481728 -507.891481728 Force two-norm initial, final = 0.415528 9.60572e-05 Force max component initial, final = 0.365104 5.95229e-05 Final line search alpha, max atom move = 1 5.95229e-05 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44767 | 0.44767 | 0.44767 | 0.0 | 85.79 Neigh | 0.030885 | 0.030885 | 0.030885 | 0.0 | 5.92 Comm | 0.011591 | 0.011591 | 0.011591 | 0.0 | 2.22 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.05 Other | | 0.03135 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 490120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490120 -507.81172 -507.81172 -124.50519 -699.61184 -59.927792 386.02406 -507.81172 0 490200 -507.81244 -507.81244 5.7542142 12.214916 -9.4826477 14.530374 -507.81244 0 490300 -507.81244 -507.81244 0.32088456 0.41704009 -0.43521586 0.98082946 -507.81244 0 490400 -507.81245 -507.81245 0.76977907 0.71445712 -0.45439093 2.049271 -507.81245 0 490500 -507.81245 -507.81245 0.25845792 0.25498872 0.27698675 0.24339829 -507.81245 0 490600 -507.81245 -507.81245 6.535067e-05 6.9011142e-05 6.2818034e-05 6.4222833e-05 -507.81245 0 490700 -507.81245 -507.81245 5.3261482e-07 4.6480695e-06 -5.9770655e-06 2.9268405e-06 -507.81245 0 490800 -507.81245 -507.81245 8.862616e-09 1.3152651e-09 1.5911456e-08 9.3611273e-09 -507.81245 0 490900 -507.81245 -507.81245 -6.2051099e-09 -1.4278956e-09 -5.7016108e-09 -1.1485823e-08 -507.81245 0 490912 -507.81245 -507.81245 -1.0744703e-09 7.8042056e-10 -4.2486883e-09 2.4485678e-10 -507.81245 0 Loop time of 1.81079 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.811724965 -507.812445064 -507.812445064 Force two-norm initial, final = 0.642482 3.82801e-12 Force max component initial, final = 0.552383 3.35426e-12 Final line search alpha, max atom move = 1 3.35426e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5995 | 1.5995 | 1.5995 | 0.0 | 88.33 Neigh | 0.055544 | 0.055544 | 0.055544 | 0.0 | 3.07 Comm | 0.03911 | 0.03911 | 0.03911 | 0.0 | 2.16 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.05 Other | | 0.1155 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 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 : 490912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490912 -507.72326 -507.72326 -23.525325 -601.83456 -36.129337 567.38792 -507.72326 0 491000 -507.72473 -507.72473 6.8766395 5.78887 8.578901 6.2621475 -507.72473 0 491100 -507.72474 -507.72474 -1.8502587 -4.216272 -2.7642789 1.4297749 -507.72474 0 491200 -507.72474 -507.72474 0.18955722 1.0030029 0.62841178 -1.062743 -507.72474 0 491300 -507.72474 -507.72474 0.06563115 0.15691067 0.062906494 -0.022923711 -507.72474 0 491400 -507.72474 -507.72474 0.00037396258 -0.00076091236 0.0017039099 0.00017889015 -507.72474 0 491500 -507.72474 -507.72474 1.9585175e-07 -6.378477e-07 1.135367e-07 1.1118663e-06 -507.72474 0 491596 -507.72474 -507.72474 4.3836229e-09 -7.7606901e-08 -2.4207872e-08 1.1496564e-07 -507.72474 0 Loop time of 1.56607 on 1 procs for 684 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.72326437 -507.724739266 -507.724739266 Force two-norm initial, final = 0.672803 1.11512e-10 Force max component initial, final = 0.475173 9.07553e-11 Final line search alpha, max atom move = 1 9.07553e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4051 | 1.4051 | 1.4051 | 0.0 | 89.72 Neigh | 0.026223 | 0.026223 | 0.026223 | 0.0 | 1.67 Comm | 0.032539 | 0.032539 | 0.032539 | 0.0 | 2.08 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.05 Other | | 0.1013 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 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 : 491596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491596 -507.63677 -507.63677 91.279545 -453.80002 -13.220251 740.85891 -507.63677 0 491600 -507.63835 -507.63835 557.17649 816.01968 145.75025 709.75956 -507.63835 0 491700 -507.63916 -507.63916 -15.36054 0.33713629 29.04819 -75.466945 -507.63916 0 491800 -507.63917 -507.63917 0.031367203 0.92611249 -1.0459545 0.21394366 -507.63917 0 491900 -507.63917 -507.63917 -0.0022340647 -0.0011423053 -0.0014572117 -0.0041026771 -507.63917 0 492000 -507.63917 -507.63917 -1.8653043e-06 -4.3696796e-06 -3.3778285e-06 2.1515953e-06 -507.63917 0 492068 -507.63917 -507.63917 2.4041028e-08 1.2724174e-08 3.9244338e-08 2.0154573e-08 -507.63917 0 Loop time of 1.06211 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.636769715 -507.639170003 -507.639170003 Force two-norm initial, final = 0.715049 3.92891e-11 Force max component initial, final = 0.584987 3.09916e-11 Final line search alpha, max atom move = 1 3.09916e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9359 | 0.9359 | 0.9359 | 0.0 | 88.12 Neigh | 0.036362 | 0.036362 | 0.036362 | 0.0 | 3.42 Comm | 0.022762 | 0.022762 | 0.022762 | 0.0 | 2.14 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.05 Other | | 0.06639 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492068 -507.55991 -507.55991 96.127502 -385.50373 -14.254953 688.14119 -507.55991 0 492100 -507.56182 -507.56182 74.564395 -35.626488 141.88625 117.43342 -507.56182 0 492200 -507.56195 -507.56195 -1.8097637 -0.80391024 -1.399087 -3.2262937 -507.56195 0 492300 -507.56195 -507.56195 -1.2072051 -1.4397033 0.36041124 -2.5423232 -507.56195 0 492400 -507.56195 -507.56195 -0.36897689 -0.50485527 -0.014161923 -0.58791347 -507.56195 0 492500 -507.56195 -507.56195 9.3357178e-05 0.0053894335 -0.0005110221 -0.0045983399 -507.56195 0 492600 -507.56195 -507.56195 -8.4454932e-05 -0.00015349388 -3.0487008e-05 -6.938391e-05 -507.56195 0 492671 -507.56195 -507.56195 3.2030297e-07 9.3225225e-07 3.4877271e-07 -3.2011604e-07 -507.56195 0 Loop time of 1.40045 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.559914079 -507.561946696 -507.561946696 Force two-norm initial, final = 0.64966 5.69688e-09 Force max component initial, final = 0.543467 1.26107e-09 Final line search alpha, max atom move = 1 1.26107e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2295 | 1.2295 | 1.2295 | 0.0 | 87.80 Neigh | 0.051156 | 0.051156 | 0.051156 | 0.0 | 3.65 Comm | 0.030362 | 0.030362 | 0.030362 | 0.0 | 2.17 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.06 Other | | 0.08842 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 492671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492671 -507.49447 -507.49447 113.12087 -250.79656 -6.3029769 596.46214 -507.49447 0 492700 -507.49586 -507.49586 17.309953 1.5380734 31.540728 18.851058 -507.49586 0 492800 -507.49595 -507.49595 1.6136901 -9.5245874 0.67925715 13.686401 -507.49595 0 492900 -507.49595 -507.49595 0.030707068 0.084224146 0.26706775 -0.25917069 -507.49595 0 492983 -507.49595 -507.49595 -0.068636638 -0.056387906 -0.095399991 -0.054122016 -507.49595 0 Loop time of 0.762924 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 = -507.494469301 -507.495949262 -507.495949262 Force two-norm initial, final = 0.534152 0.00010628 Force max component initial, final = 0.471156 7.53705e-05 Final line search alpha, max atom move = 1 7.53705e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65945 | 0.65945 | 0.65945 | 0.0 | 86.44 Neigh | 0.038662 | 0.038662 | 0.038662 | 0.0 | 5.07 Comm | 0.016802 | 0.016802 | 0.016802 | 0.0 | 2.20 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.05 Other | | 0.04751 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492983 -507.44354 -507.44354 132.53045 -87.954999 0.913461 484.6329 -507.44354 0 493000 -507.44432 -507.44432 -10.706292 -33.86475 -0.37851714 2.1243912 -507.44432 0 493100 -507.44447 -507.44447 -3.2906563 2.7172489 -3.1570455 -9.4321722 -507.44447 0 493200 -507.44447 -507.44447 -1.0230807 -3.2547943 -0.48346764 0.66901979 -507.44447 0 493300 -507.44447 -507.44447 1.7045556 3.1368233 -0.27051322 2.2473567 -507.44447 0 493400 -507.44447 -507.44447 -0.0021863093 -0.013772434 0.012875482 -0.0056619761 -507.44447 0 493500 -507.44447 -507.44447 -0.00036765945 0.00010164647 -0.0010300499 -0.00017457491 -507.44447 0 493600 -507.44447 -507.44447 -0.00035503456 -0.00028235255 -0.00059883266 -0.00018391846 -507.44447 0 493700 -507.44447 -507.44447 -1.4321193e-08 -7.3535078e-06 7.2004569e-06 1.100873e-07 -507.44447 0 493800 -507.44447 -507.44447 -3.2033954e-09 -1.2791254e-08 -5.8116929e-10 3.7622375e-09 -507.44447 0 493862 -507.44447 -507.44447 2.1366346e-10 2.4363833e-09 3.6558489e-10 -2.1609778e-09 -507.44447 0 Loop time of 1.9884 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.443536443 -507.44447325 -507.44447325 Force two-norm initial, final = 0.407585 4.03218e-12 Force max component initial, final = 0.382898 1.92532e-12 Final line search alpha, max atom move = 1 1.92532e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7774 | 1.7774 | 1.7774 | 0.0 | 89.39 Neigh | 0.041546 | 0.041546 | 0.041546 | 0.0 | 2.09 Comm | 0.041554 | 0.041554 | 0.041554 | 0.0 | 2.09 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.05 Other | | 0.1266 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 493862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493862 -507.40935 -507.40935 122.41884 22.519784 4.2991521 340.43759 -507.40935 0 493900 -507.40975 -507.40975 17.92019 25.868014 10.150475 17.74208 -507.40975 0 494000 -507.40978 -507.40978 -3.3431194 3.5589049 -8.5067356 -5.0815277 -507.40978 0 494100 -507.40978 -507.40978 0.67278765 2.2426411 -0.98940563 0.76512746 -507.40978 0 494200 -507.40979 -507.40979 0.014904752 -0.33679296 1.8756706 -1.4941634 -507.40979 0 494300 -507.40979 -507.40979 0.054291485 0.029699208 0.079901903 0.053273343 -507.40979 0 494400 -507.40979 -507.40979 9.9083748e-06 1.1050506e-05 8.5870225e-06 1.0087595e-05 -507.40979 0 494500 -507.40979 -507.40979 1.0653682e-08 2.4425483e-09 1.805273e-09 2.7713224e-08 -507.40979 0 494593 -507.40979 -507.40979 1.6768137e-09 3.6215681e-09 1.3756169e-09 3.3256175e-11 -507.40979 0 Loop time of 1.63759 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.409351477 -507.409785339 -507.409785339 Force two-norm initial, final = 0.281182 3.41959e-12 Force max component initial, final = 0.269025 2.86225e-12 Final line search alpha, max atom move = 1 2.86225e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4682 | 1.4682 | 1.4682 | 0.0 | 89.66 Neigh | 0.031071 | 0.031071 | 0.031071 | 0.0 | 1.90 Comm | 0.033946 | 0.033946 | 0.033946 | 0.0 | 2.07 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.05 Other | | 0.1033 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494593 -507.39189 -507.39189 67.273302 29.975527 3.9794107 167.86497 -507.39189 0 494600 -507.39194 -507.39194 0.10780817 -9.9253357 -20.0301 30.27886 -507.39194 0 494700 -507.39197 -507.39197 -0.20830241 -0.46897359 0.14405645 -0.29999009 -507.39197 0 494800 -507.39197 -507.39197 -0.0036331988 -0.0076342578 0.012068768 -0.015334106 -507.39197 0 494900 -507.39197 -507.39197 0.00095127387 0.00042259474 0.0010926192 0.0013386077 -507.39197 0 495000 -507.39197 -507.39197 3.7474444e-07 2.6335592e-06 -2.3107535e-06 8.0142765e-07 -507.39197 0 495100 -507.39197 -507.39197 -2.7310284e-09 -2.961978e-09 -1.0736043e-09 -4.1575028e-09 -507.39197 0 495146 -507.39197 -507.39197 -1.7391333e-09 -1.4658685e-09 -2.5710013e-09 -1.1805302e-09 -507.39197 0 Loop time of 1.24705 on 1 procs for 553 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.391886062 -507.391973268 -507.391973268 Force two-norm initial, final = 0.138621 3.86292e-12 Force max component initial, final = 0.132674 2.03218e-12 Final line search alpha, max atom move = 1 2.03218e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1267 | 1.1267 | 1.1267 | 0.0 | 90.35 Neigh | 0.015179 | 0.015179 | 0.015179 | 0.0 | 1.22 Comm | 0.025352 | 0.025352 | 0.025352 | 0.0 | 2.03 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.05 Other | | 0.079 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495146 -507.39078 -507.39078 7.2204073 28.359798 0.25856156 -6.9571381 -507.39078 0 495200 -507.39081 -507.39081 -0.56527459 0.21933573 -0.10548027 -1.8096792 -507.39081 0 495300 -507.39081 -507.39081 0.23156014 0.34913887 -0.54973145 0.89527299 -507.39081 0 495400 -507.39081 -507.39081 -0.50853515 -0.11833049 -0.56430162 -0.84297335 -507.39081 0 495500 -507.39081 -507.39081 -0.058399796 0.066769543 0.052051785 -0.29402071 -507.39081 0 495600 -507.39081 -507.39081 0.0010437767 -0.033113553 0.03217724 0.0040676426 -507.39081 0 495700 -507.39081 -507.39081 0.00045446839 -0.0014983887 -0.0019989751 0.0048607689 -507.39081 0 495800 -507.39081 -507.39081 8.2234097e-06 -1.3688236e-05 2.1974092e-05 1.6384373e-05 -507.39081 0 495900 -507.39081 -507.39081 -1.2221432e-07 -7.0018386e-08 -1.0853545e-07 -1.8808911e-07 -507.39081 0 496000 -507.39081 -507.39081 2.1964772e-08 3.2589702e-08 4.3430897e-08 -1.0126284e-08 -507.39081 0 496100 -507.39081 -507.39081 1.6426324e-08 2.5984802e-08 1.5488174e-08 7.8059956e-09 -507.39081 0 496154 -507.39081 -507.39081 1.0005864e-09 -1.8391712e-08 1.3706767e-08 7.6867048e-09 -507.39081 0 Loop time of 2.27773 on 1 procs for 1008 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.39077967 -507.3908077 -507.3908077 Force two-norm initial, final = 0.0341096 1.99396e-11 Force max component initial, final = 0.0224162 1.4537e-11 Final line search alpha, max atom move = 1 1.4537e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0709 | 2.0709 | 2.0709 | 0.0 | 90.92 Neigh | 0.010941 | 0.010941 | 0.010941 | 0.0 | 0.48 Comm | 0.046158 | 0.046158 | 0.046158 | 0.0 | 2.03 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.05 Other | | 0.1483 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 496154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496154 -507.40758 -507.40758 -55.244653 27.069756 -7.0554812 -185.74823 -507.40758 0 496200 -507.40783 -507.40783 -9.6671889 -8.4501427 -6.2823841 -14.26904 -507.40783 0 496300 -507.40785 -507.40785 0.12373156 -0.11872559 -0.46773459 0.95765486 -507.40785 0 496400 -507.40785 -507.40785 0.10487504 0.03196744 0.20495884 0.077698828 -507.40785 0 496500 -507.40785 -507.40785 -2.5720753e-06 0.00092357998 -0.00072529629 -0.00020599992 -507.40785 0 496600 -507.40785 -507.40785 4.0952745e-08 4.4816577e-08 4.2667101e-08 3.5374558e-08 -507.40785 0 496692 -507.40785 -507.40785 -2.9774115e-09 -2.7582562e-09 -3.6704913e-09 -2.5034869e-09 -507.40785 0 Loop time of 1.27252 on 1 procs for 538 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.40757697 -507.407852673 -507.407852673 Force two-norm initial, final = 0.164378 5.19922e-12 Force max component initial, final = 0.146818 2.90094e-12 Final line search alpha, max atom move = 1 2.90094e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1143 | 1.1143 | 1.1143 | 0.0 | 87.57 Neigh | 0.050246 | 0.050246 | 0.050246 | 0.0 | 3.95 Comm | 0.027383 | 0.027383 | 0.027383 | 0.0 | 2.15 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.05 Other | | 0.07984 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 496692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496692 -507.44344 -507.44344 -73.178831 122.89777 -11.839005 -330.59526 -507.44344 0 496700 -507.44395 -507.44395 -11.05305 -41.770784 24.692315 -16.08068 -507.44395 0 496800 -507.44416 -507.44416 1.2771506 -2.8404083 -0.42269278 7.0945529 -507.44416 0 496900 -507.44417 -507.44417 0.059846935 -0.027927494 0.97848602 -0.77101772 -507.44417 0 497000 -507.44417 -507.44417 0.25336479 0.39080224 0.28450352 0.084788604 -507.44417 0 497100 -507.44417 -507.44417 0.0036933269 0.18307191 -0.13598022 -0.03601171 -507.44417 0 497200 -507.44417 -507.44417 0.00011696924 0.00085974616 0.0016867496 -0.002195588 -507.44417 0 497300 -507.44417 -507.44417 3.7843667e-05 5.0515448e-05 1.9960802e-05 4.3054751e-05 -507.44417 0 497400 -507.44417 -507.44417 5.668003e-09 -3.9548453e-08 -2.9162229e-09 5.9468685e-08 -507.44417 0 497500 -507.44417 -507.44417 -3.9882193e-08 -2.2275053e-08 -6.8853804e-08 -2.8517722e-08 -507.44417 0 497543 -507.44417 -507.44417 -3.44718e-09 2.8785257e-11 -7.7309867e-09 -2.6393387e-09 -507.44417 0 Loop time of 1.91334 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.443444772 -507.444165601 -507.444165601 Force two-norm initial, final = 0.29985 7.9927e-12 Force max component initial, final = 0.261279 6.10919e-12 Final line search alpha, max atom move = 1 6.10919e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7223 | 1.7223 | 1.7223 | 0.0 | 90.01 Neigh | 0.030189 | 0.030189 | 0.030189 | 0.0 | 1.58 Comm | 0.039185 | 0.039185 | 0.039185 | 0.0 | 2.05 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.05 Other | | 0.1205 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497543 -507.49728 -507.49728 -57.111131 279.08983 -10.597642 -439.82558 -507.49728 0 497600 -507.49847 -507.49847 -83.485754 -123.74045 -52.213056 -74.503752 -507.49847 0 497700 -507.49851 -507.49851 -5.1643079 -1.7474732 -6.8635726 -6.8818779 -507.49851 0 497800 -507.49851 -507.49851 -0.74227103 -0.42702766 -1.2873897 -0.51239571 -507.49851 0 497900 -507.49851 -507.49851 0.08792759 0.24223066 0.024204861 -0.002652753 -507.49851 0 498000 -507.49851 -507.49851 0.134076 0.081460589 0.23746933 0.083298089 -507.49851 0 498100 -507.49851 -507.49851 0.00018444117 0.00022541409 0.0002382737 8.9635726e-05 -507.49851 0 498200 -507.49851 -507.49851 1.9892581e-05 2.6574059e-05 1.9014081e-05 1.4089603e-05 -507.49851 0 498300 -507.49851 -507.49851 -4.3024434e-08 -4.7863766e-08 -2.2756792e-08 -5.8452745e-08 -507.49851 0 498400 -507.49851 -507.49851 -1.1547333e-08 -1.1828561e-08 1.9419916e-09 -2.475543e-08 -507.49851 0 498437 -507.49851 -507.49851 1.4496087e-09 7.2735763e-09 1.695056e-10 -3.0942559e-09 -507.49851 0 Loop time of 2.1129 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.497280158 -507.498511491 -507.498511491 Force two-norm initial, final = 0.435458 6.54558e-12 Force max component initial, final = 0.347549 5.74605e-12 Final line search alpha, max atom move = 1 5.74605e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8916 | 1.8916 | 1.8916 | 0.0 | 89.53 Neigh | 0.041603 | 0.041603 | 0.041603 | 0.0 | 1.97 Comm | 0.043708 | 0.043708 | 0.043708 | 0.0 | 2.07 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.05 Other | | 0.1347 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498437 -507.56664 -507.56664 -41.539436 417.10077 -5.6008834 -536.1182 -507.56664 0 498500 -507.5684 -507.5684 8.2914344 -15.248984 16.670449 23.452839 -507.5684 0 498600 -507.56843 -507.56843 -0.65779721 0.41051756 -0.11654735 -2.2673618 -507.56843 0 498700 -507.56843 -507.56843 1.2998402 0.0046692864 2.1325725 1.7622787 -507.56843 0 498800 -507.56843 -507.56843 0.012242674 -0.15297265 0.22261565 -0.03291498 -507.56843 0 498900 -507.56843 -507.56843 -0.00059988893 -0.00038970315 -0.00071683109 -0.00069313256 -507.56843 0 499000 -507.56843 -507.56843 1.7787052e-05 1.8887901e-05 1.4195113e-05 2.0278141e-05 -507.56843 0 499100 -507.56843 -507.56843 3.9155009e-10 -2.5223376e-10 -1.9017034e-09 3.3285874e-09 -507.56843 0 499200 -507.56843 -507.56843 1.1322425e-09 1.1303544e-08 -8.1571983e-09 2.5038213e-10 -507.56843 0 499252 -507.56843 -507.56843 7.7732177e-10 5.9809395e-09 -1.9414289e-09 -1.7075453e-09 -507.56843 0 Loop time of 1.88967 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.566639668 -507.568429427 -507.568429427 Force two-norm initial, final = 0.562657 6.7827e-12 Force max component initial, final = 0.423558 4.72364e-12 Final line search alpha, max atom move = 1 4.72364e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6833 | 1.6833 | 1.6833 | 0.0 | 89.08 Neigh | 0.048212 | 0.048212 | 0.048212 | 0.0 | 2.55 Comm | 0.039347 | 0.039347 | 0.039347 | 0.0 | 2.08 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.05 Other | | 0.1176 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499252 -507.64932 -507.64932 -59.157141 470.91212 -9.9631431 -638.4204 -507.64932 0 499300 -507.65155 -507.65155 3.7786782 66.615906 -49.492168 -5.7877026 -507.65155 0 499400 -507.65165 -507.65165 -0.76403274 -3.0499138 0.33770694 0.42010864 -507.65165 0 499500 -507.65165 -507.65165 0.54325626 -0.045757391 0.79995942 0.87556676 -507.65165 0 499600 -507.65165 -507.65165 0.069656498 -0.62203279 1.094125 -0.26312277 -507.65165 0 499700 -507.65165 -507.65165 -0.33271619 -0.17011396 -0.50787285 -0.32016175 -507.65165 0 499800 -507.65165 -507.65165 0.064396679 0.040004958 0.085485767 0.067699314 -507.65165 0 499900 -507.65165 -507.65165 -0.021849189 -0.017930128 -0.02623559 -0.02138185 -507.65165 0 500000 -507.65165 -507.65165 0.00087011896 0.00085287544 0.001019788 0.00073769344 -507.65165 0 500100 -507.65165 -507.65165 2.3140322e-07 4.8607807e-07 -9.3785255e-07 1.1459841e-06 -507.65165 0 500200 -507.65165 -507.65165 1.0466654e-08 3.5678961e-09 -5.3699557e-09 3.3202022e-08 -507.65165 0 500263 -507.65165 -507.65165 -4.3791459e-10 -9.5065356e-10 -1.5176753e-09 1.1545851e-09 -507.65165 0 Loop time of 2.28736 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.649317967 -507.651654545 -507.651654545 Force two-norm initial, final = 0.655428 4.27578e-12 Force max component initial, final = 0.504278 1.19861e-12 Final line search alpha, max atom move = 1 1.19861e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0573 | 2.0573 | 2.0573 | 0.0 | 89.94 Neigh | 0.039053 | 0.039053 | 0.039053 | 0.0 | 1.71 Comm | 0.046353 | 0.046353 | 0.046353 | 0.0 | 2.03 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.05 Other | | 0.1432 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 500263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500263 -507.74087 -507.74087 6.958234 587.15208 7.3029679 -573.58034 -507.74087 0 500300 -507.74245 -507.74245 -9.9468107 5.2791305 1.4911936 -36.610756 -507.74245 0 500400 -507.74251 -507.74251 3.0933903 1.9633436 2.9504694 4.3663579 -507.74251 0 500500 -507.74252 -507.74252 0.10562681 4.0503555 0.58394529 -4.3174203 -507.74252 0 500600 -507.74252 -507.74252 0.30032393 -0.39351066 0.085162647 1.2093198 -507.74252 0 500700 -507.74252 -507.74252 0.013245477 -0.015073258 -0.0041824358 0.058992127 -507.74252 0 500800 -507.74252 -507.74252 -0.0025249228 -0.0033239085 -0.0034477199 -0.00080313994 -507.74252 0 500900 -507.74252 -507.74252 1.3509916e-07 1.863694e-06 1.1956179e-06 -2.6540145e-06 -507.74252 0 501000 -507.74252 -507.74252 -5.4520135e-08 -9.0983273e-08 -8.1471771e-09 -6.4429956e-08 -507.74252 0 501080 -507.74252 -507.74252 -3.3566049e-09 -1.8553285e-09 -7.2165916e-09 -9.9789459e-10 -507.74252 0 Loop time of 1.87215 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.740873626 -507.742515704 -507.742515704 Force two-norm initial, final = 0.668445 6.50991e-12 Force max component initial, final = 0.463677 5.69873e-12 Final line search alpha, max atom move = 1 5.69873e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6631 | 1.6631 | 1.6631 | 0.0 | 88.83 Neigh | 0.05348 | 0.05348 | 0.05348 | 0.0 | 2.86 Comm | 0.039076 | 0.039076 | 0.039076 | 0.0 | 2.09 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.05 Other | | 0.1153 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 501080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501080 -507.82939 -507.82939 104.55377 695.65395 40.934145 -422.92679 -507.82939 0 501100 -507.83008 -507.83008 13.48056 -28.753093 25.802007 43.392764 -507.83008 0 501200 -507.83024 -507.83024 10.301277 11.158769 15.072211 4.6728496 -507.83024 0 501300 -507.83024 -507.83024 -0.36668361 -1.9635318 0.35855422 0.50492679 -507.83024 0 501400 -507.83024 -507.83024 0.8270786 0.45937133 0.43826241 1.5836021 -507.83024 0 501500 -507.83024 -507.83024 0.011250956 0.041367525 -0.061568036 0.053953378 -507.83024 0 501600 -507.83024 -507.83024 0.0033513678 0.0010899993 0.0050708633 0.0038932407 -507.83024 0 501700 -507.83024 -507.83024 3.2697715e-05 8.7419411e-05 3.941447e-05 -2.8740737e-05 -507.83024 0 501800 -507.83024 -507.83024 -2.6954236e-08 3.8353189e-07 -4.4521517e-07 -1.9179423e-08 -507.83024 0 501900 -507.83024 -507.83024 3.2008864e-08 1.4146231e-08 6.035374e-08 2.152662e-08 -507.83024 0 502000 -507.83024 -507.83024 1.4163336e-09 3.9283614e-09 -1.6353998e-09 1.9560392e-09 -507.83024 0 502014 -507.83024 -507.83024 -2.6154569e-09 -2.8531613e-09 -2.5996586e-09 -2.3935509e-09 -507.83024 0 Loop time of 2.15422 on 1 procs for 934 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.829394134 -507.83023946 -507.83023946 Force two-norm initial, final = 0.653444 4.70736e-12 Force max component initial, final = 0.549293 2.25219e-12 Final line search alpha, max atom move = 1 2.25219e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.908 | 1.908 | 1.908 | 0.0 | 88.57 Neigh | 0.067826 | 0.067826 | 0.067826 | 0.0 | 3.15 Comm | 0.044862 | 0.044862 | 0.044862 | 0.0 | 2.08 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.05 Other | | 0.1322 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 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 : 502014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502014 -507.90714 -507.90714 115.13076 663.92404 52.79933 -371.33108 -507.90714 0 502100 -507.9078 -507.9078 0.7336829 10.226634 16.745302 -24.770888 -507.9078 0 502200 -507.90781 -507.90781 2.6143026 0.75683214 1.1042045 5.9818712 -507.90781 0 502300 -507.90781 -507.90781 1.5340765 2.83519 1.4447652 0.3222743 -507.90781 0 502400 -507.90781 -507.90781 -0.0075658014 -0.065539334 -0.074388513 0.11723044 -507.90781 0 502500 -507.90781 -507.90781 -1.6558884e-05 0.00014426081 -0.00012655364 -6.7383817e-05 -507.90781 0 502600 -507.90781 -507.90781 -2.6965002e-06 -1.2153747e-05 -1.7591127e-06 5.8233595e-06 -507.90781 0 502700 -507.90781 -507.90781 -2.3660335e-09 -5.4821214e-09 -5.1912751e-09 3.575296e-09 -507.90781 0 502716 -507.90781 -507.90781 4.3130232e-09 -1.3522912e-09 9.3572063e-09 4.9341544e-09 -507.90781 0 Loop time of 1.66951 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.907136733 -507.907812552 -507.907812552 Force two-norm initial, final = 0.610067 9.4746e-12 Force max component initial, final = 0.524227 7.38881e-12 Final line search alpha, max atom move = 1 7.38881e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.448 | 1.448 | 1.448 | 0.0 | 86.73 Neigh | 0.083565 | 0.083565 | 0.083565 | 0.0 | 5.01 Comm | 0.036169 | 0.036169 | 0.036169 | 0.0 | 2.17 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.05 Other | | 0.1008 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 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 : 502716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502716 -507.97164 -507.97164 55.729286 515.4042 43.907889 -392.12424 -507.97164 0 502800 -507.97238 -507.97238 -8.8914209 -21.818682 23.377799 -28.23338 -507.97238 0 502900 -507.97239 -507.97239 0.031635128 -0.40322979 0.18745169 0.31068348 -507.97239 0 503000 -507.97239 -507.97239 -0.0025308611 -0.0012211602 -0.0028189009 -0.0035525222 -507.97239 0 503100 -507.97239 -507.97239 -8.0598938e-06 0.00041507535 -0.00019605072 -0.00024320431 -507.97239 0 503200 -507.97239 -507.97239 1.7132842e-07 -1.3167618e-07 3.6492161e-07 2.8073982e-07 -507.97239 0 503248 -507.97239 -507.97239 3.7315813e-09 3.0166038e-09 -8.83559e-09 1.701373e-08 -507.97239 0 Loop time of 1.26172 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.971639669 -507.972394396 -507.972394396 Force two-norm initial, final = 0.523003 2.16152e-11 Force max component initial, final = 0.406955 1.3436e-11 Final line search alpha, max atom move = 1 1.3436e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1036 | 1.1036 | 1.1036 | 0.0 | 87.47 Neigh | 0.052734 | 0.052734 | 0.052734 | 0.0 | 4.18 Comm | 0.026968 | 0.026968 | 0.026968 | 0.0 | 2.14 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.05 Other | | 0.07763 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37182 ave 37182 max 37182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37182 Ave neighs/atom = 320.534 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503248 -508.02184 -508.02184 -11.249518 311.40324 43.344067 -388.49586 -508.02184 0 503300 -508.02251 -508.02251 -2.6638769 -2.0797378 -3.4511185 -2.4607745 -508.02251 0 503400 -508.02254 -508.02254 0.53500124 -0.10200584 1.6489894 0.058020128 -508.02254 0 503500 -508.02254 -508.02254 0.87926518 1.8086004 0.71650413 0.11269099 -508.02254 0 503600 -508.02254 -508.02254 0.63752588 0.26197746 0.92303221 0.72756797 -508.02254 0 503700 -508.02254 -508.02254 0.017644672 0.035619104 -0.0092210406 0.026535951 -508.02254 0 503800 -508.02254 -508.02254 0.00078360255 0.0008458617 0.00035230814 0.0011526378 -508.02254 0 503900 -508.02254 -508.02254 7.9228261e-07 2.9869602e-06 -8.7555653e-07 2.6544419e-07 -508.02254 0 504000 -508.02254 -508.02254 1.7779404e-07 1.213458e-07 1.7174142e-07 2.4029488e-07 -508.02254 0 504100 -508.02254 -508.02254 1.2556821e-08 1.4896314e-08 6.0560564e-09 1.6718093e-08 -508.02254 0 504200 -508.02254 -508.02254 9.4885349e-09 8.6311195e-09 9.9790782e-09 9.855407e-09 -508.02254 0 504271 -508.02254 -508.02254 8.290975e-10 6.3423978e-10 5.06466e-10 1.3465867e-09 -508.02254 0 Loop time of 2.38966 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.021837695 -508.022544288 -508.022544288 Force two-norm initial, final = 0.407206 1.79171e-12 Force max component initial, final = 0.306736 1.06332e-12 Final line search alpha, max atom move = 1 1.06332e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1431 | 2.1431 | 2.1431 | 0.0 | 89.68 Neigh | 0.046338 | 0.046338 | 0.046338 | 0.0 | 1.94 Comm | 0.048931 | 0.048931 | 0.048931 | 0.0 | 2.05 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.05 Other | | 0.1498 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37198 Ave neighs/atom = 320.672 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504271 -508.05623 -508.05623 -33.287357 109.5167 62.062169 -271.44094 -508.05623 0 504300 -508.05651 -508.05651 -20.740936 -35.271307 -0.27399435 -26.677507 -508.05651 0 504400 -508.05656 -508.05656 2.1512975 0.84226497 2.6606261 2.9510014 -508.05656 0 504500 -508.05656 -508.05656 0.056888301 0.32117184 -0.40685233 0.2563454 -508.05656 0 504600 -508.05656 -508.05656 -0.0035416542 -0.074802372 0.029050293 0.035127117 -508.05656 0 504700 -508.05656 -508.05656 0.0013130929 0.0015907336 0.0018007906 0.00054775461 -508.05656 0 504800 -508.05656 -508.05656 -6.4102452e-09 -4.1879797e-08 5.3755099e-08 -3.1106037e-08 -508.05656 0 504831 -508.05656 -508.05656 -4.3452569e-09 4.0425759e-09 -1.1615014e-08 -5.4633327e-09 -508.05656 0 Loop time of 1.32798 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.05622592 -508.056560172 -508.056560172 Force two-norm initial, final = 0.246217 1.31032e-11 Force max component initial, final = 0.214298 9.16921e-12 Final line search alpha, max atom move = 1 9.16921e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1542 | 1.1542 | 1.1542 | 0.0 | 86.91 Neigh | 0.062857 | 0.062857 | 0.062857 | 0.0 | 4.73 Comm | 0.028893 | 0.028893 | 0.028893 | 0.0 | 2.18 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.05 Other | | 0.08123 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 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 : 504831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504831 -508.07247 -508.07247 -10.933369 -67.638624 86.981297 -52.14278 -508.07247 0 504900 -508.0725 -508.0725 -0.33752348 -0.82206711 0.07817062 -0.26867395 -508.0725 0 505000 -508.0725 -508.0725 -0.048378564 -0.10401078 -0.18088203 0.13975712 -508.0725 0 505100 -508.0725 -508.0725 -0.0026077034 -0.0026925117 -0.0027056098 -0.0024249887 -508.0725 0 505200 -508.0725 -508.0725 -4.6523462e-05 -6.6820658e-05 -4.6552986e-05 -2.6196743e-05 -508.0725 0 505300 -508.0725 -508.0725 -2.7051476e-09 -2.8281507e-08 1.9602641e-08 5.6342368e-10 -508.0725 0 505342 -508.0725 -508.0725 4.3527824e-09 5.4948873e-09 3.7405492e-09 3.8229107e-09 -508.0725 0 Loop time of 1.19209 on 1 procs for 511 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.072469169 -508.072500765 -508.072500765 Force two-norm initial, final = 0.0984155 6.60416e-12 Force max component initial, final = 0.0686659 4.33793e-12 Final line search alpha, max atom move = 1 4.33793e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.08 | 1.08 | 1.08 | 0.0 | 90.60 Neigh | 0.011288 | 0.011288 | 0.011288 | 0.0 | 0.95 Comm | 0.02406 | 0.02406 | 0.02406 | 0.0 | 2.02 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.05 Other | | 0.07599 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505342 -508.06928 -508.06928 -0.50950648 -258.13352 91.008842 165.59616 -508.06928 0 505400 -508.06943 -508.06943 -2.5605569 -2.2515244 -3.8447752 -1.5853711 -508.06943 0 505500 -508.06944 -508.06944 -0.048823805 -0.054425784 0.062924904 -0.15497054 -508.06944 0 505600 -508.06944 -508.06944 -0.0028902191 -0.013951086 0.0084506846 -0.0031702564 -508.06944 0 505700 -508.06944 -508.06944 -6.6085112e-06 4.7345691e-05 2.3422497e-05 -9.0593722e-05 -508.06944 0 505800 -508.06944 -508.06944 -7.819086e-09 9.2139363e-08 -1.088586e-08 -1.0471076e-07 -508.06944 0 505898 -508.06944 -508.06944 4.5390309e-09 4.7052707e-09 -6.0216894e-09 1.4933512e-08 -508.06944 0 Loop time of 1.30917 on 1 procs for 556 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.069283492 -508.069436386 -508.069436386 Force two-norm initial, final = 0.25706 1.33011e-11 Force max component initial, final = 0.203776 1.17882e-11 Final line search alpha, max atom move = 1 1.17882e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1752 | 1.1752 | 1.1752 | 0.0 | 89.77 Neigh | 0.022623 | 0.022623 | 0.022623 | 0.0 | 1.73 Comm | 0.027182 | 0.027182 | 0.027182 | 0.0 | 2.08 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.05 Other | | 0.08327 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 505898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505898 -508.04752 -508.04752 -40.940986 -463.67893 55.301021 285.55495 -508.04752 0 505900 -508.04758 -508.04758 -67.400284 -54.566472 -63.881417 -83.752965 -508.04758 0 506000 -508.04791 -508.04791 33.911209 43.757207 33.044328 24.932093 -508.04791 0 506100 -508.04791 -508.04791 0.00060162728 -0.022504511 -0.00060938342 0.024918776 -508.04791 0 506200 -508.04791 -508.04791 -0.0020077522 -0.015005313 0.016646786 -0.0076647296 -508.04791 0 506300 -508.04791 -508.04791 -4.9542902e-06 0.00017341816 0.0002363635 -0.00042464453 -508.04791 0 506400 -508.04791 -508.04791 9.4166396e-10 -1.0234382e-08 9.9761253e-09 3.0832488e-09 -508.04791 0 506473 -508.04791 -508.04791 -7.2154171e-12 -3.1518269e-10 8.4857535e-10 -5.5503892e-10 -508.04791 0 Loop time of 1.29545 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.04751923 -508.04791405 -508.04791405 Force two-norm initial, final = 0.439225 2.19957e-12 Force max component initial, final = 0.366047 6.6985e-13 Final line search alpha, max atom move = 1 6.6985e-13 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1722 | 1.1722 | 1.1722 | 0.0 | 90.48 Neigh | 0.01501 | 0.01501 | 0.01501 | 0.0 | 1.16 Comm | 0.026084 | 0.026084 | 0.026084 | 0.0 | 2.01 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.05 Other | | 0.08139 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37230 ave 37230 max 37230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37230 Ave neighs/atom = 320.948 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506473 -508.00818 -508.00818 -100.50695 -613.60667 10.563204 301.52261 -508.00818 0 506500 -508.0086 -508.0086 6.7689216 12.118999 3.9396892 4.2480771 -508.0086 0 506600 -508.00862 -508.00862 4.3032472 4.833138 6.3346618 1.7419418 -508.00862 0 506700 -508.00862 -508.00862 -2.9955525 -3.2623813 -2.3440462 -3.3802299 -508.00862 0 506800 -508.00862 -508.00862 -0.06313582 -0.49587089 -0.32333004 0.62979347 -508.00862 0 506900 -508.00862 -508.00862 -0.054722938 -0.11988738 0.04717722 -0.091458651 -508.00862 0 507000 -508.00862 -508.00862 0.0024118351 0.0027947299 0.0028945657 0.0015462097 -508.00862 0 507100 -508.00862 -508.00862 -8.5906612e-07 8.8736637e-07 -1.6498171e-06 -1.8147476e-06 -508.00862 0 507179 -508.00862 -508.00862 3.3454753e-09 3.3794026e-09 3.463835e-09 3.1931883e-09 -508.00862 0 Loop time of 1.66515 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.008183726 -508.008622921 -508.008622921 Force two-norm initial, final = 0.546249 6.04346e-12 Force max component initial, final = 0.484412 2.73422e-12 Final line search alpha, max atom move = 1 2.73422e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4826 | 1.4826 | 1.4826 | 0.0 | 89.04 Neigh | 0.042752 | 0.042752 | 0.042752 | 0.0 | 2.57 Comm | 0.034456 | 0.034456 | 0.034456 | 0.0 | 2.07 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.05 Other | | 0.1043 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 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 : 507179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507179 -507.95105 -507.95105 -140.96776 -695.25223 -9.3103743 281.65932 -507.95105 0 507200 -507.95142 -507.95142 3.4676955 -6.4950116 9.9963861 6.9017121 -507.95142 0 507300 -507.95145 -507.95145 -0.66839166 -2.4145313 -0.39640693 0.80576324 -507.95145 0 507400 -507.95145 -507.95145 -0.66547867 -0.89804004 -0.70845997 -0.389936 -507.95145 0 507500 -507.95145 -507.95145 -0.02178661 -0.010000328 0.0097709079 -0.065130409 -507.95145 0 507600 -507.95145 -507.95145 9.473299e-08 4.3285304e-06 -2.6242872e-06 -1.4200443e-06 -507.95145 0 507700 -507.95145 -507.95145 -8.7539311e-08 -6.7249095e-08 -1.1420932e-07 -8.1159514e-08 -507.95145 0 507800 -507.95145 -507.95145 -2.4458272e-09 1.9331791e-09 -3.5998985e-09 -5.6707622e-09 -507.95145 0 507803 -507.95145 -507.95145 6.3137759e-09 3.587656e-09 1.5878256e-08 -5.2458454e-10 -507.95145 0 Loop time of 1.47454 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.951051468 -507.951448205 -507.951448205 Force two-norm initial, final = 0.597481 1.41287e-11 Force max component initial, final = 0.548854 1.2533e-11 Final line search alpha, max atom move = 1 1.2533e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3147 | 1.3147 | 1.3147 | 0.0 | 89.16 Neigh | 0.035185 | 0.035185 | 0.035185 | 0.0 | 2.39 Comm | 0.03069 | 0.03069 | 0.03069 | 0.0 | 2.08 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.05 Other | | 0.09302 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 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 : 507803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507803 -507.87712 -507.87712 -115.7154 -682.00168 -0.35020548 335.20568 -507.87712 0 507900 -507.87764 -507.87764 35.549851 33.550133 53.529966 19.569454 -507.87764 0 508000 -507.87765 -507.87765 0.21481764 1.1854466 -0.12385064 -0.41714303 -507.87765 0 508100 -507.87765 -507.87765 0.096240058 0.0078014882 0.20122038 0.079698308 -507.87765 0 508200 -507.87765 -507.87765 4.2233725e-05 6.3821665e-05 2.4066489e-05 3.8813022e-05 -507.87765 0 508300 -507.87765 -507.87765 -4.729976e-07 -4.882455e-07 -3.7951772e-07 -5.5122957e-07 -507.87765 0 508400 -507.87765 -507.87765 -9.7541022e-09 -5.411815e-09 -9.5799038e-09 -1.4270588e-08 -507.87765 0 508416 -507.87765 -507.87765 -3.8485982e-10 -1.7501133e-09 1.9127065e-09 -1.3171727e-09 -507.87765 0 Loop time of 1.4685 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.877122854 -507.877648768 -507.877648768 Force two-norm initial, final = 0.607126 2.53812e-12 Force max component initial, final = 0.538366 1.50969e-12 Final line search alpha, max atom move = 1 1.50969e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2935 | 1.2935 | 1.2935 | 0.0 | 88.08 Neigh | 0.050888 | 0.050888 | 0.050888 | 0.0 | 3.47 Comm | 0.031337 | 0.031337 | 0.031337 | 0.0 | 2.13 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.05 Other | | 0.0919 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37454 ave 37454 max 37454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37454 Ave neighs/atom = 322.879 Neighbor list builds = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508416 -507.79237 -507.79237 8.8389821 -536.94571 29.073514 534.38915 -507.79237 0 508500 -507.79358 -507.79358 0.31080814 2.5047157 -0.29524792 -1.2770434 -507.79358 0 508600 -507.79359 -507.79359 4.2754482 7.3825761 1.2622324 4.1815359 -507.79359 0 508700 -507.79359 -507.79359 -0.27096053 0.82038103 1.0208597 -2.6541223 -507.79359 0 508800 -507.7936 -507.7936 -0.42226683 -2.9921243 2.1281732 -0.40284936 -507.7936 0 508900 -507.7936 -507.7936 -0.37582096 -1.0064428 -1.875266 1.7542459 -507.7936 0 509000 -507.7936 -507.7936 0.11929261 0.20206549 0.092923221 0.062889131 -507.7936 0 509100 -507.7936 -507.7936 -0.033752715 -0.084390802 -0.074741492 0.057874148 -507.7936 0 509200 -507.7936 -507.7936 -2.537736e-06 4.1638311e-06 3.6804736e-05 -4.8581775e-05 -507.7936 0 509300 -507.7936 -507.7936 -2.0119375e-07 -2.0741767e-07 -2.4600403e-07 -1.5015954e-07 -507.7936 0 509400 -507.7936 -507.7936 2.9851813e-09 8.8757674e-09 -6.070527e-09 6.1503036e-09 -507.7936 0 509470 -507.7936 -507.7936 -5.3145855e-09 -1.2358252e-08 -2.139859e-09 -1.445645e-09 -507.7936 0 Loop time of 2.32278 on 1 procs for 1054 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.792367486 -507.793595699 -507.793595699 Force two-norm initial, final = 0.615818 1.08113e-11 Force max component initial, final = 0.423847 9.75813e-12 Final line search alpha, max atom move = 1 9.75813e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0991 | 2.0991 | 2.0991 | 0.0 | 90.37 Neigh | 0.030657 | 0.030657 | 0.030657 | 0.0 | 1.32 Comm | 0.046977 | 0.046977 | 0.046977 | 0.0 | 2.02 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.05 Other | | 0.1446 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 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 : 509470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509470 -507.70875 -507.70875 142.84402 -349.67879 51.643172 726.56766 -507.70875 0 509500 -507.71081 -507.71081 -65.782779 -38.723756 -1.8487848 -156.7758 -507.71081 0 509600 -507.71092 -507.71092 -5.3100484 -7.6194438 -3.2541124 -5.0565889 -507.71092 0 509700 -507.71092 -507.71092 0.036227222 0.042428327 0.025082247 0.041171093 -507.71092 0 509800 -507.71092 -507.71092 0.0085195618 0.0061488299 0.012405421 0.0070044347 -507.71092 0 509900 -507.71092 -507.71092 2.0940262e-05 2.2075404e-05 2.1364076e-05 1.9381305e-05 -507.71092 0 510000 -507.71092 -507.71092 -1.5536935e-08 -1.4468731e-08 -1.5969028e-08 -1.6173046e-08 -507.71092 0 510076 -507.71092 -507.71092 -3.171291e-10 -5.6348578e-09 3.1073199e-09 1.5761506e-09 -507.71092 0 Loop time of 1.37704 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.708754275 -507.710920036 -507.710920036 Force two-norm initial, final = 0.665905 6.251e-12 Force max component initial, final = 0.573574 4.44984e-12 Final line search alpha, max atom move = 1 4.44984e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2292 | 1.2292 | 1.2292 | 0.0 | 89.26 Neigh | 0.032602 | 0.032602 | 0.032602 | 0.0 | 2.37 Comm | 0.028465 | 0.028465 | 0.028465 | 0.0 | 2.07 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.05 Other | | 0.08589 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510076 -507.63511 -507.63511 158.0222 -261.10743 49.521288 685.65275 -507.63511 0 510100 -507.63682 -507.63682 -1.2462453 8.2394354 -10.115985 -1.862186 -507.63682 0 510200 -507.63697 -507.63697 5.9988469 -0.6904516 12.818285 5.8687079 -507.63697 0 510300 -507.63699 -507.63699 0.58649309 2.9067653 0.48015145 -1.6274375 -507.63699 0 510400 -507.63699 -507.63699 0.1639741 0.4027585 0.089466204 -0.00030239396 -507.63699 0 510500 -507.63699 -507.63699 -0.019403494 0.085663457 -0.09075471 -0.053119228 -507.63699 0 510600 -507.63699 -507.63699 0.00010311638 -0.00050589217 0.00046664168 0.00034859964 -507.63699 0 510700 -507.63699 -507.63699 -0.00020287927 0.00013453351 -0.00030179076 -0.00044138056 -507.63699 0 510714 -507.63699 -507.63699 -0.0003394767 -0.00042754547 -0.0003956654 -0.00019521924 -507.63699 0 Loop time of 1.50994 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.635106509 -507.636985897 -507.636985897 Force two-norm initial, final = 0.606535 4.87168e-07 Force max component initial, final = 0.541383 3.37689e-07 Final line search alpha, max atom move = 1 3.37689e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3204 | 1.3204 | 1.3204 | 0.0 | 87.45 Neigh | 0.063158 | 0.063158 | 0.063158 | 0.0 | 4.18 Comm | 0.032235 | 0.032235 | 0.032235 | 0.0 | 2.13 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.05 Other | | 0.09318 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 510714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510714 -507.57407 -507.57407 173.55913 -124.36987 50.829768 594.2175 -507.57407 0 510800 -507.57541 -507.57541 -2.5444284 -6.0615572 -2.8153485 1.2436206 -507.57541 0 510900 -507.57542 -507.57542 3.1667359 6.7009293 3.6376574 -0.83837896 -507.57542 0 511000 -507.57542 -507.57542 -1.7874626 -2.2165093 -0.19211603 -2.9537626 -507.57542 0 511100 -507.57542 -507.57542 0.020967018 0.024352972 -0.13740584 0.17595392 -507.57542 0 511200 -507.57542 -507.57542 0.00020597536 0.00056664051 -0.00014124432 0.00019252989 -507.57542 0 511300 -507.57542 -507.57542 0.00023597415 0.00037755886 0.00013226081 0.00019810279 -507.57542 0 511400 -507.57542 -507.57542 6.2653534e-07 -2.9211031e-07 -6.8015026e-07 2.8518666e-06 -507.57542 0 511500 -507.57542 -507.57542 -2.0554319e-08 -2.0572322e-08 -2.3919087e-08 -1.7171547e-08 -507.57542 0 511600 -507.57542 -507.57542 -1.5659043e-09 1.5960127e-09 -3.7869006e-09 -2.506825e-09 -507.57542 0 511607 -507.57542 -507.57542 2.4870691e-09 1.092234e-08 -7.9795525e-10 -2.6631775e-09 -507.57542 0 Loop time of 2.08546 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.574065572 -507.575423829 -507.575423829 Force two-norm initial, final = 0.502597 8.96393e-12 Force max component initial, final = 0.469289 8.62821e-12 Final line search alpha, max atom move = 1 8.62821e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8533 | 1.8533 | 1.8533 | 0.0 | 88.87 Neigh | 0.055831 | 0.055831 | 0.055831 | 0.0 | 2.68 Comm | 0.043495 | 0.043495 | 0.043495 | 0.0 | 2.09 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.05 Other | | 0.1315 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511607 -507.52885 -507.52885 175.00221 8.0511863 45.745205 471.21025 -507.52885 0 511700 -507.52965 -507.52965 0.088203012 -2.0678579 1.4645298 0.86793711 -507.52965 0 511800 -507.52966 -507.52966 0.73622622 0.66773324 0.50436651 1.0365789 -507.52966 0 511900 -507.52966 -507.52966 0.019631023 0.025381673 0.027776551 0.0057348453 -507.52966 0 512000 -507.52966 -507.52966 -2.227656e-05 -0.00033010332 -0.00025506612 0.00051833975 -507.52966 0 512004 -507.52966 -507.52966 -0.00073306036 0.0010163819 0.00031962953 -0.0035351925 -507.52966 0 Loop time of 0.949611 on 1 procs for 397 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.528852772 -507.529659017 -507.529659017 Force two-norm initial, final = 0.389265 2.97933e-06 Force max component initial, final = 0.372226 2.79268e-06 Final line search alpha, max atom move = 1 2.79268e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82907 | 0.82907 | 0.82907 | 0.0 | 87.31 Neigh | 0.040398 | 0.040398 | 0.040398 | 0.0 | 4.25 Comm | 0.020502 | 0.020502 | 0.020502 | 0.0 | 2.16 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.05 Other | | 0.059 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 512004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512004 -507.50096 -507.50096 121.87114 41.460281 29.528915 294.62424 -507.50096 0 512100 -507.50124 -507.50124 -1.4476708 -2.8020518 -3.9285482 2.3875877 -507.50124 0 512200 -507.50124 -507.50124 -0.74427565 -1.1358833 -1.593471 0.49652738 -507.50124 0 512300 -507.50124 -507.50124 -0.38106119 -0.57684052 -0.66941581 0.10307276 -507.50124 0 512400 -507.50124 -507.50124 -0.0022185294 0.0088218452 -0.0027954539 -0.01268198 -507.50124 0 512500 -507.50124 -507.50124 4.961842e-07 -5.8649635e-06 -3.292803e-06 1.0646319e-05 -507.50124 0 512593 -507.50124 -507.50124 4.7188703e-09 6.1234455e-09 2.4445412e-09 5.5886243e-09 -507.50124 0 Loop time of 1.32307 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.500959061 -507.501244467 -507.501244467 Force two-norm initial, final = 0.243808 8.59581e-12 Force max component initial, final = 0.232783 4.83868e-12 Final line search alpha, max atom move = 1 4.83868e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1811 | 1.1811 | 1.1811 | 0.0 | 89.27 Neigh | 0.030841 | 0.030841 | 0.030841 | 0.0 | 2.33 Comm | 0.027394 | 0.027394 | 0.027394 | 0.0 | 2.07 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.05 Other | | 0.08288 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 512593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512593 -507.48971 -507.48971 36.774228 16.484473 5.0703072 88.767903 -507.48971 0 512600 -507.48972 -507.48972 6.2251003 2.7505344 2.0426348 13.882132 -507.48972 0 512700 -507.48973 -507.48973 0.36590003 -1.2003663 4.4408775 -2.1428111 -507.48973 0 512800 -507.48973 -507.48973 -1.4157838 -3.1092475 -0.46170423 -0.67639982 -507.48973 0 512900 -507.48973 -507.48973 -0.049629977 0.041478976 -0.99642477 0.80605586 -507.48973 0 513000 -507.48973 -507.48973 0.018329534 -0.62127373 0.46165717 0.21460516 -507.48973 0 513100 -507.48973 -507.48973 0.0030014932 0.031899332 -0.027304043 0.0044091906 -507.48973 0 513200 -507.48973 -507.48973 0.0009064023 0.00023258406 0.0010178098 0.001468813 -507.48973 0 513300 -507.48973 -507.48973 8.2064727e-08 1.0173003e-07 8.6583917e-08 5.7880234e-08 -507.48973 0 513400 -507.48973 -507.48973 -2.2562244e-07 -4.1069317e-07 -2.650379e-07 -1.1362405e-09 -507.48973 0 513500 -507.48973 -507.48973 -1.2370282e-08 -1.4877999e-08 -2.1196637e-09 -2.0113182e-08 -507.48973 0 513566 -507.48973 -507.48973 1.1720265e-09 -1.4052262e-09 2.169782e-09 2.7515238e-09 -507.48973 0 Loop time of 2.20276 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 = -507.489708804 -507.489734656 -507.489734656 Force two-norm initial, final = 0.0732967 4.6795e-12 Force max component initial, final = 0.0701454 2.17429e-12 Final line search alpha, max atom move = 1 2.17429e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0058 | 2.0058 | 2.0058 | 0.0 | 91.06 Neigh | 0.0094526 | 0.0094526 | 0.0094526 | 0.0 | 0.43 Comm | 0.044126 | 0.044126 | 0.044126 | 0.0 | 2.00 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.05 Other | | 0.142 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 513566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513566 -507.49555 -507.49555 -50.762854 -11.138306 -23.378046 -117.77221 -507.49555 0 513600 -507.49568 -507.49568 2.5406108 -0.68527742 13.496891 -5.1897816 -507.49568 0 513700 -507.49569 -507.49569 -0.2321783 2.7307517 -0.69480216 -2.7324844 -507.49569 0 513800 -507.49569 -507.49569 0.028309506 0.089479361 0.102999 -0.10754984 -507.49569 0 513900 -507.49569 -507.49569 0.003829248 0.025068182 -0.021003115 0.007422677 -507.49569 0 514000 -507.49569 -507.49569 0.00022488172 -0.0019938014 0.0097522509 -0.0070838043 -507.49569 0 514100 -507.49569 -507.49569 6.1826338e-06 6.4599728e-06 6.1323486e-06 5.9555802e-06 -507.49569 0 514200 -507.49569 -507.49569 -1.8862574e-08 -4.9831955e-07 4.9192684e-07 -5.0195014e-08 -507.49569 0 514300 -507.49569 -507.49569 5.2290832e-09 2.4657618e-09 2.9881885e-09 1.0233299e-08 -507.49569 0 514400 -507.49569 -507.49569 3.4190284e-09 -1.3043573e-09 1.1054816e-08 5.0662616e-10 -507.49569 0 514403 -507.49569 -507.49569 1.9246682e-09 1.6939363e-09 2.5822722e-09 1.4977959e-09 -507.49569 0 Loop time of 1.93026 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.495551445 -507.495691486 -507.495691486 Force two-norm initial, final = 0.108083 5.71795e-12 Force max component initial, final = 0.0930683 2.04048e-12 Final line search alpha, max atom move = 1 2.04048e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7318 | 1.7318 | 1.7318 | 0.0 | 89.72 Neigh | 0.033995 | 0.033995 | 0.033995 | 0.0 | 1.76 Comm | 0.039884 | 0.039884 | 0.039884 | 0.0 | 2.07 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.06 Other | | 0.1233 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514403 -507.52007 -507.52007 -111.18166 16.52223 -50.240055 -299.82716 -507.52007 0 514500 -507.52063 -507.52063 9.8138804 -8.6273853 0.40659728 37.662429 -507.52063 0 514600 -507.52063 -507.52063 4.8749282 2.6595122 13.854661 -1.8893884 -507.52063 0 514700 -507.52064 -507.52064 -0.58784341 -0.39287285 -0.97841942 -0.39223796 -507.52064 0 514800 -507.52064 -507.52064 -0.00032767995 -0.0020922 -0.0032325926 0.0043417528 -507.52064 0 514900 -507.52064 -507.52064 -4.2663687e-06 -5.2571802e-06 -1.1735702e-05 4.1937759e-06 -507.52064 0 515000 -507.52064 -507.52064 1.5466479e-07 1.5495872e-07 1.8165847e-07 1.2737719e-07 -507.52064 0 515100 -507.52064 -507.52064 -2.2346367e-09 -5.8824043e-09 4.577155e-10 -1.2792213e-09 -507.52064 0 515102 -507.52064 -507.52064 -4.8139572e-09 -1.228704e-08 -5.9068734e-09 3.7520415e-09 -507.52064 0 Loop time of 1.63285 on 1 procs for 699 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.520069118 -507.520636827 -507.520636827 Force two-norm initial, final = 0.25934 1.40633e-11 Force max component initial, final = 0.236917 9.70753e-12 Final line search alpha, max atom move = 1 9.70753e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4328 | 1.4328 | 1.4328 | 0.0 | 87.75 Neigh | 0.062086 | 0.062086 | 0.062086 | 0.0 | 3.80 Comm | 0.035213 | 0.035213 | 0.035213 | 0.0 | 2.16 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.05 Other | | 0.1017 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 515102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515102 -507.56311 -507.56311 -117.34844 146.87545 -67.525389 -431.39537 -507.56311 0 515200 -507.56421 -507.56421 -3.4536683 -6.7992698 -0.84881589 -2.7129191 -507.56421 0 515300 -507.56421 -507.56421 -0.076784565 0.56538148 -0.53202874 -0.26370644 -507.56421 0 515400 -507.56421 -507.56421 0.013468905 -0.17307976 0.19816685 0.015319629 -507.56421 0 515469 -507.56421 -507.56421 0.00044723144 -0.021792204 -0.01301355 0.036147448 -507.56421 0 Loop time of 0.836107 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.563108778 -507.564213992 -507.564213992 Force two-norm initial, final = 0.387457 4.7655e-05 Force max component initial, final = 0.340823 2.85577e-05 Final line search alpha, max atom move = 1 2.85577e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73991 | 0.73991 | 0.73991 | 0.0 | 88.49 Neigh | 0.025154 | 0.025154 | 0.025154 | 0.0 | 3.01 Comm | 0.017712 | 0.017712 | 0.017712 | 0.0 | 2.12 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.05 Other | | 0.05281 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 515469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515469 -507.6226 -507.6226 -103.47663 294.49286 -75.13654 -529.78622 -507.6226 0 515500 -507.62402 -507.62402 -56.078822 -7.9376006 -129.67231 -30.626557 -507.62402 0 515600 -507.62425 -507.62425 -1.607182 9.0288823 -7.396122 -6.4543063 -507.62425 0 515700 -507.62426 -507.62426 -0.49010297 -0.80929908 -1.1336145 0.47260468 -507.62426 0 515800 -507.62426 -507.62426 -0.046258334 -0.065293207 -0.056263725 -0.01721807 -507.62426 0 515900 -507.62426 -507.62426 -0.00033793173 -0.00088572014 0.00024202938 -0.00037010443 -507.62426 0 516000 -507.62426 -507.62426 -2.1988942e-08 4.2064091e-08 -8.8695405e-08 -1.9335512e-08 -507.62426 0 516100 -507.62426 -507.62426 -9.3462138e-09 2.6298316e-10 -1.7819248e-08 -1.0482377e-08 -507.62426 0 516200 -507.62426 -507.62426 -2.8075081e-09 -2.0924406e-09 -4.0353417e-09 -2.294742e-09 -507.62426 0 516296 -507.62426 -507.62426 7.8233526e-09 6.2163033e-09 8.4698388e-09 8.7839157e-09 -507.62426 0 Loop time of 1.92131 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 = -507.622601425 -507.624258492 -507.624258492 Force two-norm initial, final = 0.508719 1.08602e-11 Force max component initial, final = 0.418468 6.93842e-12 Final line search alpha, max atom move = 1 6.93842e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6901 | 1.6901 | 1.6901 | 0.0 | 87.97 Neigh | 0.065886 | 0.065886 | 0.065886 | 0.0 | 3.43 Comm | 0.041491 | 0.041491 | 0.041491 | 0.0 | 2.16 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.02 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.06 Other | | 0.1224 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 516296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516296 -507.69609 -507.69609 -104.3769 381.08481 -84.746224 -609.46927 -507.69609 0 516300 -507.69709 -507.69709 858.13982 708.6323 1174.3701 691.41709 -507.69709 0 516400 -507.69816 -507.69816 -42.955569 -47.831478 -36.214489 -44.82074 -507.69816 0 516500 -507.69818 -507.69818 -1.1084963 -2.9381466 -0.60148976 0.21414737 -507.69818 0 516600 -507.69818 -507.69818 1.4166853 0.60403909 1.8366929 1.8093237 -507.69818 0 516700 -507.69818 -507.69818 -0.046962165 -0.083040231 -0.06642437 0.0085781065 -507.69818 0 516800 -507.69818 -507.69818 -0.00041406573 -0.0017432047 -0.002978673 0.0034796804 -507.69818 0 516900 -507.69818 -507.69818 0.008723706 -0.00067557372 -0.0011407257 0.027987417 -507.69818 0 517000 -507.69818 -507.69818 -1.8301306e-05 -0.0017132193 0.0015416815 0.00011663383 -507.69818 0 517100 -507.69818 -507.69818 -1.6563914e-08 2.635659e-07 -3.072011e-07 -6.0565469e-09 -507.69818 0 517186 -507.69818 -507.69818 -8.9489943e-09 -3.6672704e-08 8.5644221e-09 1.2612996e-09 -507.69818 0 Loop time of 1.99736 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.696087361 -507.698179413 -507.698179413 Force two-norm initial, final = 0.599844 2.99914e-11 Force max component initial, final = 0.481299 2.89497e-11 Final line search alpha, max atom move = 1 2.89497e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7545 | 1.7545 | 1.7545 | 0.0 | 87.84 Neigh | 0.074095 | 0.074095 | 0.074095 | 0.0 | 3.71 Comm | 0.043006 | 0.043006 | 0.043006 | 0.0 | 2.15 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.05 Other | | 0.1245 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517186 -507.77796 -507.77796 -4.3885042 553.59812 -68.181062 -498.58257 -507.77796 0 517200 -507.77907 -507.77907 -186.2603 -176.53271 -188.51076 -193.73745 -507.77907 0 517300 -507.77925 -507.77925 -12.87093 -15.853352 -33.821208 11.061771 -507.77925 0 517400 -507.77925 -507.77925 -1.5099909 -2.218841 0.91124565 -3.2223773 -507.77925 0 517500 -507.77925 -507.77925 -1.0681696 -1.2798647 0.69272842 -2.6173724 -507.77925 0 517600 -507.77925 -507.77925 0.080309965 0.21286373 0.090426244 -0.062360078 -507.77925 0 517700 -507.77925 -507.77925 0.0058815013 0.0078798956 0.0038531754 0.0059114327 -507.77925 0 517800 -507.77925 -507.77925 0.0019367489 0.0020358266 0.0050630338 -0.0012886138 -507.77925 0 517900 -507.77925 -507.77925 2.6130447e-05 -0.00088077446 -0.0009150757 0.0018742415 -507.77925 0 518000 -507.77925 -507.77925 1.3926729e-07 1.227066e-07 1.4734179e-07 1.4775347e-07 -507.77925 0 518094 -507.77925 -507.77925 6.1387211e-09 -1.0725827e-10 2.7525654e-09 1.5770856e-08 -507.77925 0 Loop time of 2.03794 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.777957368 -507.779252866 -507.779252866 Force two-norm initial, final = 0.608387 1.44347e-11 Force max component initial, final = 0.437077 1.2453e-11 Final line search alpha, max atom move = 1 1.2453e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.801 | 1.801 | 1.801 | 0.0 | 88.37 Neigh | 0.062674 | 0.062674 | 0.062674 | 0.0 | 3.08 Comm | 0.043638 | 0.043638 | 0.043638 | 0.0 | 2.14 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 0.05 Other | | 0.1294 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 518094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518094 -507.85549 -507.85549 112.61932 703.46091 -28.797634 -336.8053 -507.85549 0 518100 -507.85591 -507.85591 32.102887 75.747544 -19.86867 40.429786 -507.85591 0 518200 -507.85608 -507.85608 -2.7987154 4.6395304 -2.095026 -10.940651 -507.85608 0 518300 -507.85608 -507.85608 -4.1965022 -3.7996314 -2.7707628 -6.0191123 -507.85608 0 518400 -507.85608 -507.85608 -0.41235643 -2.154513 -0.77694002 1.6943837 -507.85608 0 518500 -507.85608 -507.85608 -0.13181294 -0.10428342 -0.1418436 -0.1493118 -507.85608 0 518600 -507.85608 -507.85608 -0.012563531 0.017610505 -0.090601346 0.035300247 -507.85608 0 518700 -507.85608 -507.85608 -0.00086826621 0.0035239922 -0.0013945879 -0.004734203 -507.85608 0 518800 -507.85608 -507.85608 -0.00092631472 -0.00086659251 -0.00092244622 -0.00098990544 -507.85608 0 518900 -507.85608 -507.85608 -6.2203508e-08 2.0091813e-06 -1.0708444e-06 -1.1249474e-06 -507.85608 0 519000 -507.85608 -507.85608 3.0142543e-09 1.5522047e-09 9.2629801e-10 6.5642602e-09 -507.85608 0 519080 -507.85608 -507.85608 -2.0930083e-09 -2.8276687e-09 -1.1670792e-09 -2.2842771e-09 -507.85608 0 Loop time of 2.26593 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.855492137 -507.856079475 -507.856079475 Force two-norm initial, final = 0.622886 3.86441e-12 Force max component initial, final = 0.555334 2.23159e-12 Final line search alpha, max atom move = 1 2.23159e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9907 | 1.9907 | 1.9907 | 0.0 | 87.85 Neigh | 0.080756 | 0.080756 | 0.080756 | 0.0 | 3.56 Comm | 0.0492 | 0.0492 | 0.0492 | 0.0 | 2.17 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.05 Other | | 0.1438 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 519080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519080 -507.92151 -507.92151 146.05064 716.99043 3.2929927 -282.13152 -507.92151 0 519100 -507.92189 -507.92189 36.012674 -25.067465 37.044024 96.061463 -507.92189 0 519200 -507.92195 -507.92195 -16.423312 -21.110902 -11.620109 -16.538924 -507.92195 0 519300 -507.92195 -507.92195 1.1436009 0.92040904 -0.15582955 2.6662233 -507.92195 0 519400 -507.92195 -507.92195 -0.22812328 0.44019337 0.27704342 -1.4016066 -507.92195 0 519500 -507.92195 -507.92195 -0.057069275 0.065044357 -0.074840814 -0.16141137 -507.92195 0 519590 -507.92195 -507.92195 -0.0011953663 0.0071136073 -0.00021612732 -0.010483579 -507.92195 0 Loop time of 1.19513 on 1 procs for 510 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.921511662 -507.921952222 -507.921952222 Force two-norm initial, final = 0.612795 1.0059e-05 Force max component initial, final = 0.566013 8.27771e-06 Final line search alpha, max atom move = 1 8.27771e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0354 | 1.0354 | 1.0354 | 0.0 | 86.64 Neigh | 0.057777 | 0.057777 | 0.057777 | 0.0 | 4.83 Comm | 0.026608 | 0.026608 | 0.026608 | 0.0 | 2.23 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.05 Other | | 0.07454 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 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 : 519590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519590 -507.97439 -507.97439 119.48998 625.98829 11.902945 -279.42128 -507.97439 0 519600 -507.97476 -507.97476 -5.3252715 -0.55476723 -0.69472061 -14.726327 -507.97476 0 519700 -507.97484 -507.97484 -0.62213775 4.9312103 -3.1086105 -3.6890131 -507.97484 0 519800 -507.97484 -507.97484 0.34939065 0.71299384 0.30123908 0.033939029 -507.97484 0 519900 -507.97484 -507.97484 0.028320134 0.017066456 0.033451725 0.034442219 -507.97484 0 520000 -507.97484 -507.97484 2.4428826e-06 -3.8805934e-05 -1.2074896e-05 5.8209478e-05 -507.97484 0 520100 -507.97484 -507.97484 -6.2905941e-09 -3.1812417e-09 -6.0450817e-09 -9.6454588e-09 -507.97484 0 520177 -507.97484 -507.97484 2.9534525e-09 -5.8027959e-10 2.992923e-09 6.447714e-09 -507.97484 0 Loop time of 1.3218 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.974390745 -507.974841979 -507.974841979 Force two-norm initial, final = 0.5466 6.62999e-12 Force max component initial, final = 0.494185 5.09106e-12 Final line search alpha, max atom move = 1 5.09106e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1797 | 1.1797 | 1.1797 | 0.0 | 89.25 Neigh | 0.027998 | 0.027998 | 0.027998 | 0.0 | 2.12 Comm | 0.027911 | 0.027911 | 0.027911 | 0.0 | 2.11 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.05 Other | | 0.08538 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37142 ave 37142 max 37142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37142 Ave neighs/atom = 320.19 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520177 -508.01358 -508.01358 58.972448 447.9317 -5.6690389 -265.34532 -508.01358 0 520200 -508.01391 -508.01391 29.574859 55.567122 94.969471 -61.812016 -508.01391 0 520300 -508.01397 -508.01397 1.6202678 13.358058 -4.1850003 -4.3122541 -508.01397 0 520400 -508.01397 -508.01397 -0.058634114 -0.05255866 -0.05123018 -0.072113501 -508.01397 0 520500 -508.01397 -508.01397 -0.032408124 0.019426312 0.053552285 -0.17020297 -508.01397 0 520600 -508.01397 -508.01397 9.7199807e-05 0.00040757908 -0.0002592745 0.00014329484 -508.01397 0 520700 -508.01397 -508.01397 2.297602e-06 6.1970792e-06 -6.0731008e-06 6.7688277e-06 -508.01397 0 520800 -508.01397 -508.01397 -1.0288877e-08 -6.199046e-10 -1.4937245e-08 -1.5309482e-08 -508.01397 0 520900 -508.01397 -508.01397 -1.0875299e-08 -1.0329094e-08 -3.2857182e-08 1.0560379e-08 -508.01397 0 520929 -508.01397 -508.01397 -5.0835396e-09 -7.2203655e-09 1.4618359e-09 -9.4920892e-09 -508.01397 0 Loop time of 1.68532 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.013579349 -508.013968636 -508.013968636 Force two-norm initial, final = 0.417248 1.03773e-11 Force max component initial, final = 0.353621 7.49453e-12 Final line search alpha, max atom move = 1 7.49453e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.505 | 1.505 | 1.505 | 0.0 | 89.30 Neigh | 0.03491 | 0.03491 | 0.03491 | 0.0 | 2.07 Comm | 0.035671 | 0.035671 | 0.035671 | 0.0 | 2.12 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.06 Other | | 0.1086 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37174 ave 37174 max 37174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37174 Ave neighs/atom = 320.466 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 : 520929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520929 -508.0374 -508.0374 15.112655 223.65544 -16.479532 -161.83794 -508.0374 0 521000 -508.03754 -508.03754 -5.3468409 -22.724201 6.4050018 0.2786769 -508.03754 0 521100 -508.03754 -508.03754 1.7670278 2.1436763 3.1036268 0.053780406 -508.03754 0 521200 -508.03754 -508.03754 -0.39935769 1.0115955 -2.1732364 -0.036432178 -508.03754 0 521300 -508.03754 -508.03754 0.10791153 0.11978043 0.089563427 0.11439074 -508.03754 0 521400 -508.03754 -508.03754 -0.016145755 -0.0261401 -0.0061522368 -0.016144929 -508.03754 0 521500 -508.03754 -508.03754 -0.00015859268 -2.2345557e-05 -0.00028931868 -0.0001641138 -508.03754 0 521600 -508.03754 -508.03754 -6.5359118e-07 -1.1888792e-06 -7.4045479e-08 -6.9784891e-07 -508.03754 0 521677 -508.03754 -508.03754 -1.4457008e-09 -6.9848478e-12 2.2266514e-09 -6.556769e-09 -508.03754 0 Loop time of 1.6522 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.037400988 -508.037542182 -508.037542182 Force two-norm initial, final = 0.222594 8.91796e-12 Force max component initial, final = 0.176561 5.17646e-12 Final line search alpha, max atom move = 1 5.17646e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4935 | 1.4935 | 1.4935 | 0.0 | 90.39 Neigh | 0.016051 | 0.016051 | 0.016051 | 0.0 | 0.97 Comm | 0.034641 | 0.034641 | 0.034641 | 0.0 | 2.10 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.05 Other | | 0.107 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37174 ave 37174 max 37174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37174 Ave neighs/atom = 320.466 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 : 521677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521677 -508.04361 -508.04361 26.995169 33.486974 0.46949069 47.029042 -508.04361 0 521700 -508.04364 -508.04364 7.276151 4.1354047 18.498969 -0.80592085 -508.04364 0 521800 -508.04364 -508.04364 0.086024535 0.27025639 -0.15112219 0.13893941 -508.04364 0 521900 -508.04364 -508.04364 0.3467738 0.52086527 0.31904747 0.20040865 -508.04364 0 522000 -508.04364 -508.04364 0.0027403784 0.001088833 0.0050279491 0.0021043532 -508.04364 0 522100 -508.04364 -508.04364 2.8008363e-07 2.5418863e-06 -7.955351e-07 -9.0610026e-07 -508.04364 0 522192 -508.04364 -508.04364 -1.3657208e-08 -2.1759733e-08 -4.6366884e-09 -1.4575203e-08 -508.04364 0 Loop time of 1.16252 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.043607367 -508.043640422 -508.043640422 Force two-norm initial, final = 0.0509468 2.33263e-11 Force max component initial, final = 0.0371253 1.71777e-11 Final line search alpha, max atom move = 1 1.71777e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0493 | 1.0493 | 1.0493 | 0.0 | 90.26 Neigh | 0.011482 | 0.011482 | 0.011482 | 0.0 | 0.99 Comm | 0.024241 | 0.024241 | 0.024241 | 0.0 | 2.09 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.05 Other | | 0.07682 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37182 ave 37182 max 37182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37182 Ave neighs/atom = 320.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522192 -508.03124 -508.03124 52.048446 -135.88012 21.524206 270.50125 -508.03124 0 522200 -508.0315 -508.0315 -62.484913 -77.095935 -212.75423 102.39542 -508.0315 0 522300 -508.03159 -508.03159 -4.1578713 -2.6481451 -0.66606689 -9.1594018 -508.03159 0 522400 -508.03159 -508.03159 -2.8758652 -2.4301797 -1.698147 -4.499269 -508.03159 0 522500 -508.03159 -508.03159 -0.29066499 -0.41542888 0.23051725 -0.68708334 -508.03159 0 522600 -508.0316 -508.0316 0.10859924 0.12096796 0.17794759 0.026882168 -508.0316 0 522700 -508.0316 -508.0316 -0.001134274 -0.0066407063 -0.016871659 0.020109543 -508.0316 0 522800 -508.0316 -508.0316 -0.023506571 0.027338062 -0.0072970315 -0.090560745 -508.0316 0 522900 -508.0316 -508.0316 0.00022512029 0.0011400339 0.00096452892 -0.0014292019 -508.0316 0 522948 -508.0316 -508.0316 1.1988182e-05 0.00052474228 0.00058056338 -0.0010693411 -508.0316 0 Loop time of 1.64669 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.031242573 -508.031595123 -508.031595123 Force two-norm initial, final = 0.250991 1.64184e-06 Force max component initial, final = 0.213542 8.44133e-07 Final line search alpha, max atom move = 1 8.44133e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4876 | 1.4876 | 1.4876 | 0.0 | 90.34 Neigh | 0.017127 | 0.017127 | 0.017127 | 0.0 | 1.04 Comm | 0.034617 | 0.034617 | 0.034617 | 0.0 | 2.10 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.05 Other | | 0.1062 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522948 -508.00101 -508.00101 31.202832 -324.15516 20.2885 397.47516 -508.00101 0 523000 -508.00171 -508.00171 38.303038 44.752919 3.7818471 66.374348 -508.00171 0 523100 -508.00173 -508.00173 0.05160836 0.7386183 0.78538647 -1.3691797 -508.00173 0 523200 -508.00173 -508.00173 0.43265063 -0.18861968 0.5847755 0.90179607 -508.00173 0 523300 -508.00173 -508.00173 0.01876414 0.11552056 0.057057601 -0.11628574 -508.00173 0 523400 -508.00173 -508.00173 -0.00034630733 0.021632172 -0.024656566 0.0019854716 -508.00173 0 523500 -508.00173 -508.00173 -9.4974645e-06 -1.7507044e-05 -2.8051941e-06 -8.1801557e-06 -508.00173 0 523600 -508.00173 -508.00173 5.7091259e-07 5.2667378e-07 1.1305164e-06 5.5547565e-08 -508.00173 0 523635 -508.00173 -508.00173 8.4379157e-10 5.7592274e-09 -1.4971887e-09 -1.730664e-09 -508.00173 0 Loop time of 1.53084 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.001010875 -508.00172606 -508.00172606 Force two-norm initial, final = 0.419546 8.61633e-12 Force max component initial, final = 0.313803 4.54793e-12 Final line search alpha, max atom move = 1 4.54793e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3627 | 1.3627 | 1.3627 | 0.0 | 89.02 Neigh | 0.037006 | 0.037006 | 0.037006 | 0.0 | 2.42 Comm | 0.032254 | 0.032254 | 0.032254 | 0.0 | 2.11 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.06 Other | | 0.09779 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523635 -507.9537 -507.9537 -40.064763 -509.8713 -11.097747 400.77475 -507.9537 0 523700 -507.95442 -507.95442 -6.6668217 -21.531503 -18.748988 20.280026 -507.95442 0 523800 -507.95443 -507.95443 0.0070218597 0.24946628 -1.3387413 1.1103406 -507.95443 0 523900 -507.95443 -507.95443 -0.21579322 -1.1594795 -0.045420283 0.5575201 -507.95443 0 524000 -507.95443 -507.95443 0.61280433 3.0181258 0.097959291 -1.2776721 -507.95443 0 524100 -507.95443 -507.95443 0.0009907885 0.00066499599 0.0017808943 0.00052647525 -507.95443 0 524200 -507.95443 -507.95443 0.00016376705 0.00010031595 0.00021970742 0.00017127779 -507.95443 0 524271 -507.95443 -507.95443 -3.1099569e-05 -1.1551409e-05 7.9346774e-06 -8.9681975e-05 -507.95443 0 Loop time of 1.45273 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.953698669 -507.954429519 -507.954429519 Force two-norm initial, final = 0.52423 7.29619e-08 Force max component initial, final = 0.402569 7.07976e-08 Final line search alpha, max atom move = 1 7.07976e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2818 | 1.2818 | 1.2818 | 0.0 | 88.23 Neigh | 0.046819 | 0.046819 | 0.046819 | 0.0 | 3.22 Comm | 0.03161 | 0.03161 | 0.03161 | 0.0 | 2.18 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.05 Other | | 0.09168 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524271 -507.88955 -507.88955 -117.17776 -655.74995 -50.342932 354.55959 -507.88955 0 524300 -507.89012 -507.89012 5.8054639 36.183349 4.8441284 -23.611086 -507.89012 0 524400 -507.89015 -507.89015 1.4038981 -1.4697053 1.1112005 4.570199 -507.89015 0 524500 -507.89015 -507.89015 0.15981557 0.73625798 0.71675776 -0.97356903 -507.89015 0 524600 -507.89015 -507.89015 0.93036205 0.80947252 3.335511 -1.3538974 -507.89015 0 524700 -507.89015 -507.89015 0.0015297302 0.0098074597 -0.010124054 0.0049057848 -507.89015 0 524800 -507.89015 -507.89015 0.0012164638 0.0022064687 0.0016294997 -0.00018657703 -507.89015 0 524900 -507.89015 -507.89015 -6.3004043e-05 -6.681135e-05 -0.00011230238 -9.8983973e-06 -507.89015 0 525000 -507.89015 -507.89015 -6.4044021e-08 2.8489622e-07 1.8175688e-07 -6.5878516e-07 -507.89015 0 525100 -507.89015 -507.89015 1.3329586e-08 5.8097115e-08 4.9234992e-09 -2.3031857e-08 -507.89015 0 525131 -507.89015 -507.89015 -5.4936784e-11 -1.2769853e-10 -1.4897677e-09 1.4526559e-09 -507.89015 0 Loop time of 1.93193 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 = -507.889546459 -507.890151719 -507.890151719 Force two-norm initial, final = 0.598749 2.03448e-12 Force max component initial, final = 0.517763 1.17617e-12 Final line search alpha, max atom move = 1 1.17617e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7256 | 1.7256 | 1.7256 | 0.0 | 89.32 Neigh | 0.042295 | 0.042295 | 0.042295 | 0.0 | 2.19 Comm | 0.040559 | 0.040559 | 0.040559 | 0.0 | 2.10 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.05 Other | | 0.1222 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 525131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525131 -507.83263 -507.83263 92.059358 69.736861 -208.86141 415.30262 -507.83263 0 525200 -507.83324 -507.83324 -35.343022 -56.411393 -36.545997 -13.071677 -507.83324 0 525300 -507.83325 -507.83325 -1.4881138 0.69757215 -0.7464837 -4.4154298 -507.83325 0 525400 -507.83325 -507.83325 1.8696467 0.81083452 0.45061649 4.3474891 -507.83325 0 525500 -507.83325 -507.83325 -0.00056007236 -0.077777112 -0.067752061 0.14384896 -507.83325 0 525600 -507.83325 -507.83325 -0.0019283159 -0.0010460236 0.0056947377 -0.010433662 -507.83325 0 525700 -507.83325 -507.83325 -0.00047858572 -0.0028175718 0.0014238565 -4.2041821e-05 -507.83325 0 525800 -507.83325 -507.83325 9.3031284e-06 -1.8688002e-05 6.3241474e-05 -1.6644087e-05 -507.83325 0 525900 -507.83325 -507.83325 4.3571073e-08 4.4825019e-08 4.3479795e-08 4.2408405e-08 -507.83325 0 526000 -507.83325 -507.83325 3.2591891e-09 6.2285593e-10 3.5061788e-09 5.6485327e-09 -507.83325 0 526044 -507.83325 -507.83325 -1.9782649e-09 -1.2023957e-09 -1.2125239e-09 -3.5198751e-09 -507.83325 0 Loop time of 2.09866 on 1 procs for 913 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.832626595 -507.833248253 -507.833248253 Force two-norm initial, final = 0.385645 3.86798e-12 Force max component initial, final = 0.327905 2.779e-12 Final line search alpha, max atom move = 1 2.779e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8392 | 1.8392 | 1.8392 | 0.0 | 87.64 Neigh | 0.080997 | 0.080997 | 0.080997 | 0.0 | 3.86 Comm | 0.045483 | 0.045483 | 0.045483 | 0.0 | 2.17 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.05 Other | | 0.1316 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 526044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526044 -507.74478 -507.74478 -89.261377 -670.51756 -81.978459 484.71189 -507.74478 0 526100 -507.74587 -507.74587 -139.21381 -78.915455 -181.10966 -157.61632 -507.74587 0 526200 -507.74589 -507.74589 0.069797225 -1.3445913 1.6342389 -0.08025585 -507.74589 0 526300 -507.74589 -507.74589 -0.21769982 -0.18324856 -0.26355708 -0.20629382 -507.74589 0 526400 -507.74589 -507.74589 -0.012869581 0.0010271971 -0.018622363 -0.021013578 -507.74589 0 526500 -507.74589 -507.74589 4.8182876e-07 -8.7618564e-06 1.6096898e-06 8.5976528e-06 -507.74589 0 526600 -507.74589 -507.74589 9.8544061e-08 7.7433555e-08 1.0170371e-07 1.1649492e-07 -507.74589 0 526700 -507.74589 -507.74589 3.4242227e-09 1.6172315e-09 3.3142765e-09 5.3411602e-09 -507.74589 0 526723 -507.74589 -507.74589 6.3851324e-10 3.8471677e-10 1.0198984e-09 5.1092457e-10 -507.74589 0 Loop time of 1.57323 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.744775784 -507.745894917 -507.745894917 Force two-norm initial, final = 0.671394 2.09334e-12 Force max component initial, final = 0.529466 8.05316e-13 Final line search alpha, max atom move = 1 8.05316e-13 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3949 | 1.3949 | 1.3949 | 0.0 | 88.67 Neigh | 0.042636 | 0.042636 | 0.042636 | 0.0 | 2.71 Comm | 0.03357 | 0.03357 | 0.03357 | 0.0 | 2.13 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.05 Other | | 0.101 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526723 -507.6523 -507.6523 14.16987 -574.06356 -63.561552 680.13473 -507.6523 0 526800 -507.65445 -507.65445 6.0132859 4.1623785 4.2381409 9.6393383 -507.65445 0 526900 -507.65446 -507.65446 1.3788388 0.091520288 1.5323452 2.512651 -507.65446 0 527000 -507.65446 -507.65446 0.47403875 -1.3397368 0.74965296 2.0122001 -507.65446 0 527100 -507.65446 -507.65446 -1.037583 -1.8212087 -0.82256816 -0.46897231 -507.65446 0 527200 -507.65446 -507.65446 -0.0014805415 -0.0013380959 -0.00019587294 -0.0029076557 -507.65446 0 527300 -507.65446 -507.65446 -1.0898166e-05 0.00054232247 -0.00015089955 -0.00042411741 -507.65446 0 527400 -507.65446 -507.65446 4.2250708e-07 7.8674832e-06 -2.2243571e-07 -6.3775263e-06 -507.65446 0 527500 -507.65446 -507.65446 1.8331925e-08 1.8323839e-09 4.5343389e-08 7.820003e-09 -507.65446 0 527594 -507.65446 -507.65446 -3.7108058e-09 -2.3003932e-10 -8.2965003e-09 -2.6058778e-09 -507.65446 0 Loop time of 1.96527 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.652300553 -507.654463202 -507.654463202 Force two-norm initial, final = 0.730234 8.66412e-12 Force max component initial, final = 0.537075 6.5519e-12 Final line search alpha, max atom move = 1 6.5519e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7421 | 1.7421 | 1.7421 | 0.0 | 88.64 Neigh | 0.055709 | 0.055709 | 0.055709 | 0.0 | 2.83 Comm | 0.041621 | 0.041621 | 0.041621 | 0.0 | 2.12 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.05 Other | | 0.1246 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527594 -507.56617 -507.56617 62.987213 -495.90267 -59.052184 743.9165 -507.56617 0 527600 -507.56795 -507.56795 -7.1529369 4.0460279 -1.901499 -23.60334 -507.56795 0 527700 -507.56869 -507.56869 -16.797829 -38.725982 -18.577638 6.9101337 -507.56869 0 527800 -507.5687 -507.5687 0.068105126 0.098700437 -1.3093732 1.4149881 -507.5687 0 527900 -507.5687 -507.5687 1.0670089 2.4659744 1.0563444 -0.32129199 -507.5687 0 528000 -507.5687 -507.5687 -0.022481996 -0.033062354 -0.0059295369 -0.028454096 -507.5687 0 528100 -507.5687 -507.5687 0.0011428665 0.0012564412 0.0014048186 0.00076733972 -507.5687 0 528200 -507.5687 -507.5687 -7.1346478e-06 -6.0539309e-06 -8.7847628e-06 -6.5652498e-06 -507.5687 0 528300 -507.5687 -507.5687 -5.6586717e-07 -4.0147379e-07 -6.8477485e-07 -6.1135287e-07 -507.5687 0 528400 -507.5687 -507.5687 -3.8954784e-09 -7.1195202e-09 -8.0033524e-09 3.4364374e-09 -507.5687 0 528500 -507.5687 -507.5687 2.0121945e-08 1.2518386e-08 4.4919325e-08 2.9281237e-09 -507.5687 0 528523 -507.5687 -507.5687 -1.1389195e-09 5.5952307e-12 -2.6502206e-09 -7.7213305e-10 -507.5687 0 Loop time of 2.07713 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 = -507.566168589 -507.568700908 -507.568700908 Force two-norm initial, final = 0.737323 2.63615e-12 Force max component initial, final = 0.587527 2.09336e-12 Final line search alpha, max atom move = 1 2.09336e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8413 | 1.8413 | 1.8413 | 0.0 | 88.65 Neigh | 0.05852 | 0.05852 | 0.05852 | 0.0 | 2.82 Comm | 0.044691 | 0.044691 | 0.044691 | 0.0 | 2.15 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.05 Other | | 0.1312 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 528523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528523 -507.49019 -507.49019 51.09126 -431.8985 -61.245436 646.41771 -507.49019 0 528600 -507.49208 -507.49208 5.8791588 4.0857191 3.128616 10.423141 -507.49208 0 528700 -507.49209 -507.49209 0.47291826 0.9142537 0.34404001 0.16046108 -507.49209 0 528800 -507.49209 -507.49209 -0.067479611 0.11102354 -0.36735072 0.053888353 -507.49209 0 528900 -507.49209 -507.49209 -0.0041247979 -0.02395487 -0.030996473 0.042576949 -507.49209 0 529000 -507.49209 -507.49209 3.2932758e-05 -0.00012835899 0.00024155414 -1.4396877e-05 -507.49209 0 529100 -507.49209 -507.49209 -8.8381455e-08 -2.0707983e-06 1.593974e-06 2.1167995e-07 -507.49209 0 529185 -507.49209 -507.49209 -2.4040512e-09 -4.1145207e-09 -8.9950234e-09 5.8973906e-09 -507.49209 0 Loop time of 1.48429 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.490187324 -507.492092311 -507.492092311 Force two-norm initial, final = 0.641636 1.64092e-11 Force max component initial, final = 0.510627 7.10638e-12 Final line search alpha, max atom move = 1 7.10638e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3182 | 1.3182 | 1.3182 | 0.0 | 88.81 Neigh | 0.040118 | 0.040118 | 0.040118 | 0.0 | 2.70 Comm | 0.031549 | 0.031549 | 0.031549 | 0.0 | 2.13 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.05 Other | | 0.09353 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529185 -507.42594 -507.42594 68.899457 -285.9954 -50.395156 543.08893 -507.42594 0 529200 -507.42706 -507.42706 -46.679968 -72.950123 -37.989749 -29.100032 -507.42706 0 529300 -507.42725 -507.42725 0.32776902 3.9573648 -4.6489399 1.6748821 -507.42725 0 529400 -507.42726 -507.42726 0.30386256 0.37417306 0.17320255 0.36421206 -507.42726 0 529500 -507.42726 -507.42726 -0.026730079 -0.1293583 -0.04883531 0.098003373 -507.42726 0 529600 -507.42726 -507.42726 -0.00017328002 -0.0011544857 -0.0011147854 0.0017494311 -507.42726 0 529700 -507.42726 -507.42726 -0.00010108686 -0.0001923357 2.8979559e-05 -0.00013990446 -507.42726 0 529800 -507.42726 -507.42726 3.3844448e-08 3.2842758e-08 2.5850947e-08 4.2839637e-08 -507.42726 0 529838 -507.42726 -507.42726 -5.2904134e-08 -1.1845383e-07 -1.3457778e-08 -2.6800798e-08 -507.42726 0 Loop time of 1.43683 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.425936017 -507.427255641 -507.427255641 Force two-norm initial, final = 0.508877 9.70246e-11 Force max component initial, final = 0.429082 9.36113e-11 Final line search alpha, max atom move = 1 9.36113e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2845 | 1.2845 | 1.2845 | 0.0 | 89.40 Neigh | 0.031213 | 0.031213 | 0.031213 | 0.0 | 2.17 Comm | 0.030268 | 0.030268 | 0.030268 | 0.0 | 2.11 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.05 Other | | 0.08992 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 529838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529838 -507.37646 -507.37646 93.130578 -115.07425 -36.464456 430.93044 -507.37646 0 529900 -507.37725 -507.37725 -6.9478129 -36.150626 -6.6327562 21.939944 -507.37725 0 530000 -507.37726 -507.37726 1.342379 -2.2480991 0.21902856 6.0562075 -507.37726 0 530100 -507.37726 -507.37726 -0.79885631 -0.79377395 0.98220914 -2.5850041 -507.37726 0 530200 -507.37726 -507.37726 0.0072108414 -0.026461394 -0.11127119 0.15936511 -507.37726 0 530300 -507.37726 -507.37726 -0.0086086523 -0.016290045 -0.019301883 0.0097659716 -507.37726 0 530400 -507.37726 -507.37726 -3.3717057e-05 -2.2078196e-05 -1.8530147e-05 -6.0542827e-05 -507.37726 0 530500 -507.37726 -507.37726 -2.7736709e-07 2.8866036e-07 5.067067e-07 -1.6274683e-06 -507.37726 0 530600 -507.37726 -507.37726 3.2575104e-09 -1.9172772e-09 5.934561e-09 5.7552474e-09 -507.37726 0 530694 -507.37726 -507.37726 3.7281349e-09 3.4681277e-09 1.8019985e-09 5.9142784e-09 -507.37726 0 Loop time of 1.93571 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 = -507.376461906 -507.377264395 -507.377264395 Force two-norm initial, final = 0.371817 5.87502e-12 Force max component initial, final = 0.340529 4.67361e-12 Final line search alpha, max atom move = 1 4.67361e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7474 | 1.7474 | 1.7474 | 0.0 | 90.27 Neigh | 0.023591 | 0.023591 | 0.023591 | 0.0 | 1.22 Comm | 0.039531 | 0.039531 | 0.039531 | 0.0 | 2.04 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.05 Other | | 0.124 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530694 -507.3438 -507.3438 97.37237 6.5699582 -20.019837 305.56699 -507.3438 0 530700 -507.34404 -507.34404 -0.56356468 -15.203963 6.8570651 6.6562037 -507.34404 0 530800 -507.34417 -507.34417 -0.093248375 -2.9724274 -2.8606097 5.553292 -507.34417 0 530900 -507.34417 -507.34417 0.016804399 -0.12325008 -0.24784629 0.42150956 -507.34417 0 531000 -507.34417 -507.34417 0.41956171 0.49810487 0.32730842 0.43327184 -507.34417 0 531100 -507.34417 -507.34417 -0.0059603551 0.0020529053 0.0001013133 -0.020035284 -507.34417 0 531200 -507.34417 -507.34417 0.0022598046 -0.0020363772 0.0018709989 0.006944792 -507.34417 0 531300 -507.34417 -507.34417 -3.1274738e-06 -3.3734144e-06 -2.1628884e-06 -3.8461187e-06 -507.34417 0 531400 -507.34417 -507.34417 3.8496522e-07 5.0728216e-07 3.7019757e-07 2.7741592e-07 -507.34417 0 531500 -507.34417 -507.34417 1.4617206e-08 2.5594021e-08 1.0417743e-08 7.8398549e-09 -507.34417 0 531526 -507.34417 -507.34417 7.4075217e-09 5.82652e-09 9.6391362e-09 6.7569088e-09 -507.34417 0 Loop time of 1.84171 on 1 procs for 832 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.343798109 -507.34416802 -507.34416802 Force two-norm initial, final = 0.253448 1.10249e-11 Force max component initial, final = 0.241506 7.6194e-12 Final line search alpha, max atom move = 1 7.6194e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6615 | 1.6615 | 1.6615 | 0.0 | 90.21 Neigh | 0.024338 | 0.024338 | 0.024338 | 0.0 | 1.32 Comm | 0.037701 | 0.037701 | 0.037701 | 0.0 | 2.05 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.02 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.05 Other | | 0.1169 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 531526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531526 -507.32789 -507.32789 59.974871 29.302564 -4.746649 155.3687 -507.32789 0 531600 -507.32796 -507.32796 -10.848524 -14.728158 -5.296186 -12.521227 -507.32796 0 531700 -507.32797 -507.32797 -0.0071249607 0.14524261 0.034789143 -0.20140664 -507.32797 0 531800 -507.32797 -507.32797 0.0023346042 0.0024275155 0.0027890352 0.001787262 -507.32797 0 531900 -507.32797 -507.32797 -0.00067415767 -0.00069109194 -0.00051630598 -0.00081507508 -507.32797 0 532000 -507.32797 -507.32797 2.4278853e-08 2.8957132e-08 3.5625597e-08 8.2538287e-09 -507.32797 0 532018 -507.32797 -507.32797 2.9572688e-10 -2.182927e-09 5.0225426e-10 2.5678534e-09 -507.32797 0 Loop time of 1.10945 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.327890352 -507.32796516 -507.32796516 Force two-norm initial, final = 0.128585 7.06421e-12 Force max component initial, final = 0.122814 2.02984e-12 Final line search alpha, max atom move = 1 2.02984e-12 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99147 | 0.99147 | 0.99147 | 0.0 | 89.37 Neigh | 0.024251 | 0.024251 | 0.024251 | 0.0 | 2.19 Comm | 0.023103 | 0.023103 | 0.023103 | 0.0 | 2.08 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.05 Other | | 0.06993 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 532018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532018 -507.32845 -507.32845 15.993905 43.537195 6.9763942 -2.5318741 -507.32845 0 532100 -507.32847 -507.32847 -0.034795102 0.78594717 0.42284141 -1.3131739 -507.32847 0 532200 -507.32847 -507.32847 0.51896782 1.0611344 0.87404703 -0.37827799 -507.32847 0 532300 -507.32847 -507.32847 0.25276672 0.20675812 0.5379429 0.013599151 -507.32847 0 532400 -507.32847 -507.32847 0.18701515 0.32344908 0.31507392 -0.077477565 -507.32847 0 532500 -507.32847 -507.32847 0.003399664 0.0039889807 0.0040972062 0.0021128051 -507.32847 0 532600 -507.32847 -507.32847 3.392457e-05 -2.4829689e-05 6.8393022e-05 5.8210378e-05 -507.32847 0 532700 -507.32847 -507.32847 4.0805384e-06 8.6258874e-06 7.6699957e-08 3.5390278e-06 -507.32847 0 532800 -507.32847 -507.32847 7.0557367e-08 2.6423332e-08 5.3003995e-08 1.3224478e-07 -507.32847 0 532869 -507.32847 -507.32847 1.0187699e-09 3.623421e-09 -3.7130013e-09 3.1458901e-09 -507.32847 0 Loop time of 1.90447 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.328448075 -507.328473856 -507.328473856 Force two-norm initial, final = 0.0427364 6.28229e-12 Force max component initial, final = 0.0344173 2.93523e-12 Final line search alpha, max atom move = 1 2.93523e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7366 | 1.7366 | 1.7366 | 0.0 | 91.19 Neigh | 0.0055511 | 0.0055511 | 0.0055511 | 0.0 | 0.29 Comm | 0.038215 | 0.038215 | 0.038215 | 0.0 | 2.01 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.05 Other | | 0.1229 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 532869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532869 -507.34711 -507.34711 -32.249238 57.131004 14.806947 -168.68567 -507.34711 0 532900 -507.34734 -507.34734 -6.9480826 -5.3463622 9.9047864 -25.402672 -507.34734 0 533000 -507.34736 -507.34736 -1.2143957 -3.2846408 1.5838062 -1.9423524 -507.34736 0 533100 -507.34737 -507.34737 0.10579528 -0.28659556 0.21430453 0.38967687 -507.34737 0 533200 -507.34737 -507.34737 -0.030241614 0.075266864 -0.031491261 -0.13450044 -507.34737 0 533300 -507.34737 -507.34737 1.3091478e-06 -5.720771e-06 -1.3027743e-06 1.0950989e-05 -507.34737 0 533335 -507.34737 -507.34737 -3.8505153e-07 6.9233911e-06 -7.7141332e-06 -3.644125e-07 -507.34737 0 Loop time of 1.11154 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.347114387 -507.347365562 -507.347365562 Force two-norm initial, final = 0.156985 9.333e-09 Force max component initial, final = 0.13335 6.0977e-09 Final line search alpha, max atom move = 1 6.0977e-09 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97515 | 0.97515 | 0.97515 | 0.0 | 87.73 Neigh | 0.042423 | 0.042423 | 0.042423 | 0.0 | 3.82 Comm | 0.023831 | 0.023831 | 0.023831 | 0.0 | 2.14 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.05 Other | | 0.06946 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533335 -507.38512 -507.38512 -40.333482 162.76534 22.690986 -306.45677 -507.38512 0 533400 -507.38576 -507.38576 -1.1893065 1.5899579 -4.8808999 -0.27697735 -507.38576 0 533500 -507.38578 -507.38578 1.6606516 2.5591253 1.1738186 1.2490108 -507.38578 0 533600 -507.38578 -507.38578 0.44066421 -0.54284563 0.23571378 1.6291245 -507.38578 0 533700 -507.38578 -507.38578 -0.084230207 0.34892034 -0.75589931 0.15428834 -507.38578 0 533798 -507.38578 -507.38578 -0.0079354018 -0.0059497475 -0.021264064 0.0034076057 -507.38578 0 Loop time of 1.08282 on 1 procs for 463 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.38511677 -507.385779383 -507.385779383 Force two-norm initial, final = 0.294938 1.84703e-05 Force max component initial, final = 0.242238 1.68061e-05 Final line search alpha, max atom move = 1 1.68061e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95012 | 0.95012 | 0.95012 | 0.0 | 87.74 Neigh | 0.040854 | 0.040854 | 0.040854 | 0.0 | 3.77 Comm | 0.023214 | 0.023214 | 0.023214 | 0.0 | 2.14 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.05 Other | | 0.06799 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533798 -507.44141 -507.44141 -20.661851 320.66109 32.381318 -415.02796 -507.44141 0 533800 -507.44152 -507.44152 -356.59506 -565.56481 -139.19869 -365.02168 -507.44152 0 533900 -507.44256 -507.44256 -1.2917092 -1.9491078 -0.50165315 -1.4243666 -507.44256 0 534000 -507.44257 -507.44257 -0.66609779 -0.73699628 -0.64932963 -0.61196748 -507.44257 0 534100 -507.44257 -507.44257 -0.64960307 -0.7518292 -0.48432906 -0.71265095 -507.44257 0 534200 -507.44257 -507.44257 -0.014100636 0.028731226 -0.056932454 -0.014100681 -507.44257 0 534255 -507.44257 -507.44257 -0.066771656 -0.16992239 0.10629669 -0.13668927 -507.44257 0 Loop time of 1.06345 on 1 procs for 457 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.441413289 -507.44256686 -507.44256686 Force two-norm initial, final = 0.437868 0.000195666 Force max component initial, final = 0.328009 0.000134261 Final line search alpha, max atom move = 1 0.000134261 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93905 | 0.93905 | 0.93905 | 0.0 | 88.30 Neigh | 0.035429 | 0.035429 | 0.035429 | 0.0 | 3.33 Comm | 0.022543 | 0.022543 | 0.022543 | 0.0 | 2.12 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.05 Other | | 0.06579 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 534255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534255 -507.51354 -507.51354 -3.8360102 460.86981 42.901043 -515.27888 -507.51354 0 534300 -507.51519 -507.51519 -19.049628 -35.0486 -41.459023 19.358739 -507.51519 0 534400 -507.51525 -507.51525 -6.0815407 -6.7598969 -0.29032007 -11.194405 -507.51525 0 534500 -507.51526 -507.51526 0.8534465 2.9788937 -2.1072479 1.6886936 -507.51526 0 534600 -507.51526 -507.51526 -0.94060136 0.33357552 -2.0595901 -1.0957895 -507.51526 0 534700 -507.51526 -507.51526 0.02402658 -0.73854139 0.03299159 0.77762954 -507.51526 0 534800 -507.51526 -507.51526 0.0030764778 0.021290077 -0.0035739638 -0.0084866804 -507.51526 0 534900 -507.51526 -507.51526 -0.00019275857 -0.00021988899 -0.00011152127 -0.00024686546 -507.51526 0 535000 -507.51526 -507.51526 -4.0446792e-08 -3.9529689e-07 1.0976886e-06 -8.237321e-07 -507.51526 0 535100 -507.51526 -507.51526 -4.3843264e-09 6.2887395e-09 -2.8146258e-08 8.704539e-09 -507.51526 0 535159 -507.51526 -507.51526 -4.8104475e-09 -5.0538322e-09 2.0665491e-09 -1.1444059e-08 -507.51526 0 Loop time of 2.10697 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 = -507.513542204 -507.515255815 -507.515255815 Force two-norm initial, final = 0.572187 1.03556e-11 Force max component initial, final = 0.407171 9.04368e-12 Final line search alpha, max atom move = 1 9.04368e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8587 | 1.8587 | 1.8587 | 0.0 | 88.22 Neigh | 0.072145 | 0.072145 | 0.072145 | 0.0 | 3.42 Comm | 0.044361 | 0.044361 | 0.044361 | 0.0 | 2.11 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.05 Other | | 0.1304 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 535159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535159 -507.59919 -507.59919 -28.184089 512.94929 40.376582 -637.87814 -507.59919 0 535200 -507.60136 -507.60136 -120.03457 33.598236 -195.95839 -197.74354 -507.60136 0 535300 -507.60161 -507.60161 -8.6669885 -12.066463 -10.120628 -3.8138741 -507.60161 0 535400 -507.60162 -507.60162 -0.43343579 -0.53919629 0.22655849 -0.98766956 -507.60162 0 535500 -507.60162 -507.60162 -0.072765174 -0.57120666 -0.039447159 0.3923583 -507.60162 0 535600 -507.60162 -507.60162 0.0070901903 -0.099495209 0.19879344 -0.078027663 -507.60162 0 535700 -507.60162 -507.60162 0.0094362724 0.0011321472 0.0062964508 0.020880219 -507.60162 0 535718 -507.60162 -507.60162 0.0010678663 0.00052996915 -0.01110085 0.01377448 -507.60162 0 Loop time of 1.35048 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.599192542 -507.6016165 -507.6016165 Force two-norm initial, final = 0.6762 1.41867e-05 Force max component initial, final = 0.503954 1.08835e-05 Final line search alpha, max atom move = 1 1.08835e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1578 | 1.1578 | 1.1578 | 0.0 | 85.74 Neigh | 0.080607 | 0.080607 | 0.080607 | 0.0 | 5.97 Comm | 0.02984 | 0.02984 | 0.02984 | 0.0 | 2.21 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.05 Other | | 0.08137 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 535718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535718 -507.69608 -507.69608 -29.360249 552.73739 39.413903 -680.23204 -507.69608 0 535800 -507.69831 -507.69831 -3.0487864 -16.193312 -60.286776 67.333729 -507.69831 0 535900 -507.6984 -507.6984 12.114943 18.254414 18.175295 -0.084879167 -507.6984 0 536000 -507.69841 -507.69841 -1.2341724 -0.34574627 -1.4517829 -1.9049881 -507.69841 0 536100 -507.69841 -507.69841 -0.16972471 -0.16887391 -0.043392799 -0.29690744 -507.69841 0 536200 -507.69841 -507.69841 -0.0023503081 -0.044338092 0.01434294 0.022944227 -507.69841 0 536300 -507.69841 -507.69841 0.0001260055 -1.8223482e-05 -0.00028365017 0.00067989016 -507.69841 0 536400 -507.69841 -507.69841 4.2608027e-06 -1.4243396e-05 3.9926482e-06 2.3033156e-05 -507.69841 0 536500 -507.69841 -507.69841 5.7212188e-08 1.0814193e-07 2.8405712e-08 3.5088916e-08 -507.69841 0 536600 -507.69841 -507.69841 -1.4752673e-08 -6.3525078e-09 -2.642701e-08 -1.1478501e-08 -507.69841 0 536700 -507.69841 -507.69841 -5.5658875e-09 -4.5574539e-09 -8.2994791e-09 -3.8407296e-09 -507.69841 0 536739 -507.69841 -507.69841 8.4952859e-09 1.6596491e-08 -1.468201e-09 1.0357568e-08 -507.69841 0 Loop time of 2.50702 on 1 procs for 1021 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.696077859 -507.698405712 -507.698405712 Force two-norm initial, final = 0.719412 1.5555e-11 Force max component initial, final = 0.537296 1.31039e-11 Final line search alpha, max atom move = 1 1.31039e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0932 | 2.0932 | 2.0932 | 0.0 | 83.50 Neigh | 0.20684 | 0.20684 | 0.20684 | 0.0 | 8.25 Comm | 0.057598 | 0.057598 | 0.057598 | 0.0 | 2.30 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.05 Other | | 0.1479 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 242 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 : 536739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536739 -507.79455 -507.79455 60.178453 652.87823 62.271329 -534.6142 -507.79455 0 536800 -507.79581 -507.79581 66.909205 33.521368 17.571152 149.63509 -507.79581 0 536900 -507.79584 -507.79584 -1.3794924 1.103491 0.22722598 -5.4691942 -507.79584 0 537000 -507.79584 -507.79584 1.3035498 0.76559039 1.4286416 1.7164173 -507.79584 0 537100 -507.79584 -507.79584 -0.049878898 -0.0069072466 -0.036753287 -0.10597616 -507.79584 0 537200 -507.79584 -507.79584 -0.0016176135 -0.0039699919 -0.0055054769 0.0046226284 -507.79584 0 537300 -507.79584 -507.79584 -0.00056509293 -0.00058416996 -0.00099380679 -0.00011730204 -507.79584 0 537400 -507.79584 -507.79584 -0.00022129671 -0.00024026075 -0.00026496881 -0.00015866056 -507.79584 0 537500 -507.79584 -507.79584 9.6302896e-07 1.1182391e-06 7.1166421e-08 1.6996813e-06 -507.79584 0 537545 -507.79584 -507.79584 2.5198484e-07 2.6580676e-07 1.3923913e-07 3.5090864e-07 -507.79584 0 Loop time of 1.89039 on 1 procs for 806 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.794545303 -507.79583581 -507.79583581 Force two-norm initial, final = 0.683321 3.66729e-10 Force max component initial, final = 0.515594 2.77175e-10 Final line search alpha, max atom move = 1 2.77175e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6932 | 1.6932 | 1.6932 | 0.0 | 89.57 Neigh | 0.038927 | 0.038927 | 0.038927 | 0.0 | 2.06 Comm | 0.039037 | 0.039037 | 0.039037 | 0.0 | 2.07 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.05 Other | | 0.118 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537545 -507.88388 -507.88388 80.965063 629.50035 67.676942 -454.2821 -507.88388 0 537600 -507.88479 -507.88479 -11.884591 -12.554573 -16.539395 -6.5598058 -507.88479 0 537700 -507.88481 -507.88481 -0.042409394 1.3181735 1.4328748 -2.8782765 -507.88481 0 537800 -507.88481 -507.88481 0.0023870983 -3.6228773e-06 -0.069671118 0.076836035 -507.88481 0 537900 -507.88481 -507.88481 0.025956911 0.023460758 0.02780423 0.026605746 -507.88481 0 538000 -507.88481 -507.88481 -0.00060765824 -0.00050299116 -0.00050602132 -0.00081396224 -507.88481 0 538100 -507.88481 -507.88481 5.8179645e-09 -1.1468877e-07 3.1355748e-08 1.0078692e-07 -507.88481 0 538175 -507.88481 -507.88481 -4.1804572e-09 -3.1882421e-09 8.7972357e-09 -1.8150365e-08 -507.88481 0 Loop time of 1.47811 on 1 procs for 630 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.883880039 -507.884813203 -507.884813203 Force two-norm initial, final = 0.626833 1.66762e-11 Force max component initial, final = 0.497097 1.43356e-11 Final line search alpha, max atom move = 1 1.43356e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3244 | 1.3244 | 1.3244 | 0.0 | 89.60 Neigh | 0.029284 | 0.029284 | 0.029284 | 0.0 | 1.98 Comm | 0.030537 | 0.030537 | 0.030537 | 0.0 | 2.07 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.05 Other | | 0.09301 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538175 -507.96009 -507.96009 32.45486 492.20731 71.745737 -466.58846 -507.96009 0 538200 -507.96101 -507.96101 -4.9246711 75.318625 -110.50527 20.412628 -507.96101 0 538300 -507.96108 -507.96108 0.12383978 0.27449582 -0.33328508 0.43030859 -507.96108 0 538400 -507.96108 -507.96108 0.13379108 0.048015733 0.10863379 0.24472371 -507.96108 0 538500 -507.96108 -507.96108 0.18944337 0.12856269 0.24392309 0.19584432 -507.96108 0 538600 -507.96108 -507.96108 -0.0091458468 -0.010620671 -0.0068246368 -0.0099922326 -507.96108 0 538700 -507.96108 -507.96108 -1.5335261e-05 -4.7669999e-05 -5.4817842e-06 7.146001e-06 -507.96108 0 538800 -507.96108 -507.96108 -2.9374261e-07 -3.5122846e-07 -3.8147264e-07 -1.4852675e-07 -507.96108 0 538900 -507.96108 -507.96108 -1.343562e-09 -7.3439175e-10 4.78663e-09 -8.0829242e-09 -507.96108 0 539000 -507.96108 -507.96108 5.3806796e-09 3.945756e-09 5.1339832e-09 7.0622996e-09 -507.96108 0 539005 -507.96108 -507.96108 -1.3829914e-10 -3.420395e-10 -1.1258375e-09 1.0529795e-09 -507.96108 0 Loop time of 1.86966 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.960093711 -507.961084804 -507.961084804 Force two-norm initial, final = 0.552209 1.98935e-12 Force max component initial, final = 0.388667 8.88988e-13 Final line search alpha, max atom move = 1 8.88988e-13 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.688 | 1.688 | 1.688 | 0.0 | 90.29 Neigh | 0.025673 | 0.025673 | 0.025673 | 0.0 | 1.37 Comm | 0.037874 | 0.037874 | 0.037874 | 0.0 | 2.03 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.05 Other | | 0.1169 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37250 ave 37250 max 37250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37250 Ave neighs/atom = 321.121 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539005 -508.02199 -508.02199 -31.344715 300.79716 87.073617 -481.90492 -508.02199 0 539100 -508.023 -508.023 7.8269071 -4.1390406 11.391489 16.228273 -508.023 0 539200 -508.02301 -508.02301 -1.9668875 0.027475402 1.6498063 -7.5779441 -508.02301 0 539300 -508.02301 -508.02301 -0.058638387 0.0037735145 -0.08945346 -0.090235215 -508.02301 0 539400 -508.02301 -508.02301 0.0011690502 0.0016581538 0.0016498878 0.00019910887 -508.02301 0 539500 -508.02301 -508.02301 1.0706331e-07 4.213671e-07 1.8604976e-07 -2.8622692e-07 -508.02301 0 539593 -508.02301 -508.02301 -4.8770556e-09 -4.8864999e-09 -4.6158154e-09 -5.1288516e-09 -508.02301 0 Loop time of 1.37764 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.021986029 -508.023011624 -508.023011624 Force two-norm initial, final = 0.470085 1.00015e-11 Force max component initial, final = 0.380507 4.05021e-12 Final line search alpha, max atom move = 1 4.05021e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2073 | 1.2073 | 1.2073 | 0.0 | 87.64 Neigh | 0.055999 | 0.055999 | 0.055999 | 0.0 | 4.06 Comm | 0.029644 | 0.029644 | 0.029644 | 0.0 | 2.15 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.05 Other | | 0.08392 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539593 -508.06847 -508.06847 -63.542603 99.675257 108.58419 -398.88725 -508.06847 0 539600 -508.06892 -508.06892 -18.413486 -50.298498 -77.8462 72.90424 -508.06892 0 539700 -508.06914 -508.06914 8.6475838 13.406308 12.704279 -0.16783617 -508.06914 0 539800 -508.06914 -508.06914 1.8044848 1.5053095 1.3625013 2.5456435 -508.06914 0 539900 -508.06915 -508.06915 1.1593112 0.92804626 0.77323332 1.7766539 -508.06915 0 540000 -508.06915 -508.06915 -0.15053702 -0.56171405 0.03263947 0.077463521 -508.06915 0 540100 -508.06915 -508.06915 0.0079752116 0.0090656147 0.00062761787 0.014232402 -508.06915 0 540200 -508.06915 -508.06915 0.018203464 0.024411283 0.01442325 0.015775858 -508.06915 0 540300 -508.06915 -508.06915 -0.0033422478 -0.0035258892 -0.0034863121 -0.003014542 -508.06915 0 540400 -508.06915 -508.06915 -2.8773057e-07 1.4425409e-06 -1.0132765e-06 -1.2924561e-06 -508.06915 0 540491 -508.06915 -508.06915 -1.1097407e-09 1.5073566e-09 -1.339414e-09 -3.4971646e-09 -508.06915 0 Loop time of 2.15416 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.068465695 -508.069145356 -508.069145356 Force two-norm initial, final = 0.350229 4.745e-12 Force max component initial, final = 0.314925 2.76126e-12 Final line search alpha, max atom move = 1 2.76126e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8449 | 1.8449 | 1.8449 | 0.0 | 85.64 Neigh | 0.13197 | 0.13197 | 0.13197 | 0.0 | 6.13 Comm | 0.047847 | 0.047847 | 0.047847 | 0.0 | 2.22 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.05 Other | | 0.1282 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37194 ave 37194 max 37194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37194 Ave neighs/atom = 320.638 Neighbor list builds = 158 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 : 540491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540491 -508.09721 -508.09721 -56.972996 -92.066308 125.14932 -204.002 -508.09721 0 540500 -508.09734 -508.09734 -38.13277 -54.342409 -23.965466 -36.090434 -508.09734 0 540600 -508.0974 -508.0974 0.54486786 0.97008411 -0.1523389 0.81685839 -508.0974 0 540700 -508.0974 -508.0974 -0.29433933 -1.046285 1.2980065 -1.1347394 -508.0974 0 540800 -508.0974 -508.0974 -0.23358809 0.049578838 -1.09463 0.34428691 -508.0974 0 540900 -508.0974 -508.0974 0.010578194 -0.26864238 0.22536806 0.0750089 -508.0974 0 541000 -508.0974 -508.0974 1.4876151e-06 1.4261126e-05 -2.4644929e-05 1.4846648e-05 -508.0974 0 541100 -508.0974 -508.0974 9.4607306e-07 3.204468e-07 2.401654e-07 2.277607e-06 -508.0974 0 541200 -508.0974 -508.0974 -2.0775104e-09 -4.1860446e-09 -8.0753134e-10 -1.2389553e-09 -508.0974 0 541204 -508.0974 -508.0974 4.9209936e-09 -6.4221949e-09 -3.8515755e-09 2.5036751e-08 -508.0974 0 Loop time of 1.65304 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.097213772 -508.09739589 -508.09739589 Force two-norm initial, final = 0.208785 2.30462e-11 Force max component initial, final = 0.161046 1.97652e-11 Final line search alpha, max atom move = 1 1.97652e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4925 | 1.4925 | 1.4925 | 0.0 | 90.29 Neigh | 0.022008 | 0.022008 | 0.022008 | 0.0 | 1.33 Comm | 0.033483 | 0.033483 | 0.033483 | 0.0 | 2.03 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.05 Other | | 0.104 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37190 ave 37190 max 37190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37190 Ave neighs/atom = 320.603 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541204 -508.10628 -508.10628 -56.498617 -302.62196 113.95082 19.175283 -508.10628 0 541300 -508.10632 -508.10632 -0.084578139 -0.15895758 -0.14921856 0.054441723 -508.10632 0 541400 -508.10632 -508.10632 -0.0049159747 0.01193093 -0.0076639178 -0.019014937 -508.10632 0 541500 -508.10632 -508.10632 -0.00041581459 -0.0085040158 0.0038235748 0.0034329972 -508.10632 0 541600 -508.10632 -508.10632 -0.00012363226 -0.00012699394 -0.00012277807 -0.00012112479 -508.10632 0 541700 -508.10632 -508.10632 -2.0656495e-08 -2.8984679e-08 1.7368348e-08 -5.0353154e-08 -508.10632 0 541745 -508.10632 -508.10632 6.0840032e-08 9.9740359e-08 1.4810487e-08 6.796925e-08 -508.10632 0 Loop time of 1.25144 on 1 procs for 541 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.106282543 -508.106320281 -508.106320281 Force two-norm initial, final = 0.256314 9.83351e-11 Force max component initial, final = 0.238885 7.87418e-11 Final line search alpha, max atom move = 1 7.87418e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1416 | 1.1416 | 1.1416 | 0.0 | 91.23 Neigh | 0.003454 | 0.003454 | 0.003454 | 0.0 | 0.28 Comm | 0.024924 | 0.024924 | 0.024924 | 0.0 | 1.99 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.05 Other | | 0.08066 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541745 -508.09602 -508.09602 -79.605742 -500.04988 77.597242 183.63541 -508.09602 0 541800 -508.09622 -508.09622 1.4035454 1.9594251 1.7382846 0.51292642 -508.09622 0 541900 -508.09623 -508.09623 -0.28454071 -1.0521608 0.60297118 -0.4044325 -508.09623 0 542000 -508.09623 -508.09623 -0.11555052 -0.12357786 -0.20820574 -0.014867955 -508.09623 0 542100 -508.09623 -508.09623 -0.0035869891 -0.0038786409 -0.0031827538 -0.0036995724 -508.09623 0 542200 -508.09623 -508.09623 -8.0660657e-08 2.0286764e-06 -2.0817011e-06 -1.889573e-07 -508.09623 0 542300 -508.09623 -508.09623 8.498219e-09 5.2625859e-09 4.2891205e-09 1.5942951e-08 -508.09623 0 542358 -508.09623 -508.09623 5.7265895e-09 1.6876121e-08 -4.7197062e-09 5.023354e-09 -508.09623 0 Loop time of 1.36824 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.09602326 -508.096226664 -508.096226664 Force two-norm initial, final = 0.428199 1.4852e-11 Force max component initial, final = 0.39472 1.3324e-11 Final line search alpha, max atom move = 1 1.3324e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2365 | 1.2365 | 1.2365 | 0.0 | 90.37 Neigh | 0.018064 | 0.018064 | 0.018064 | 0.0 | 1.32 Comm | 0.027575 | 0.027575 | 0.027575 | 0.0 | 2.02 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.05 Other | | 0.08522 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 542358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542358 -508.06729 -508.06729 -103.34431 -613.43934 48.111149 255.29524 -508.06729 0 542400 -508.06761 -508.06761 -5.1738097 -4.0981933 -6.4945758 -4.9286601 -508.06761 0 542500 -508.06761 -508.06761 0.97305505 0.78993579 0.66958839 1.459641 -508.06761 0 542600 -508.06761 -508.06761 -0.0046563717 0.51201985 0.29441763 -0.82040659 -508.06761 0 542700 -508.06761 -508.06761 -0.23983194 -0.17755455 -0.2081156 -0.33382566 -508.06761 0 542800 -508.06761 -508.06761 0.000724399 0.00062822272 0.00030775076 0.0012372235 -508.06761 0 542900 -508.06761 -508.06761 2.0146905e-07 -4.7835639e-06 3.02651e-07 5.08532e-06 -508.06761 0 543000 -508.06761 -508.06761 8.1675103e-10 -3.0770049e-10 6.0213975e-10 2.1558138e-09 -508.06761 0 543066 -508.06761 -508.06761 -5.0764851e-10 2.6690014e-09 -2.0772876e-09 -2.1146593e-09 -508.06761 0 Loop time of 1.63042 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.067285674 -508.067614785 -508.067614785 Force two-norm initial, final = 0.530445 3.49499e-12 Force max component initial, final = 0.484214 2.10724e-12 Final line search alpha, max atom move = 1 2.10724e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4765 | 1.4765 | 1.4765 | 0.0 | 90.56 Neigh | 0.015931 | 0.015931 | 0.015931 | 0.0 | 0.98 Comm | 0.032842 | 0.032842 | 0.032842 | 0.0 | 2.01 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.05 Other | | 0.1041 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37418 ave 37418 max 37418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37418 Ave neighs/atom = 322.569 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 : 543066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543066 -508.01966 -508.01966 -129.05739 -675.10498 31.633875 256.29893 -508.01966 0 543100 -508.01998 -508.01998 -0.14787481 13.387872 -15.193174 1.3616773 -508.01998 0 543200 -508.01999 -508.01999 0.09592234 0.31646675 -0.57222119 0.54352145 -508.01999 0 543300 -508.01999 -508.01999 -0.0027867137 0.009616838 0.0028127351 -0.020789714 -508.01999 0 543400 -508.01999 -508.01999 -0.0011479679 -0.0011109606 -0.0027360587 0.00040311563 -508.01999 0 543500 -508.01999 -508.01999 -1.1735507e-06 1.535848e-06 -4.2340252e-06 -8.2247481e-07 -508.01999 0 543600 -508.01999 -508.01999 3.6555765e-09 2.5020206e-08 -4.1224492e-08 2.7171015e-08 -508.01999 0 543619 -508.01999 -508.01999 -1.1210827e-08 -1.3788261e-08 -3.1268942e-08 1.1424722e-08 -508.01999 0 Loop time of 1.24918 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.019664982 -508.01998879 -508.01998879 Force two-norm initial, final = 0.574673 2.92268e-11 Force max component initial, final = 0.532872 2.46774e-11 Final line search alpha, max atom move = 1 2.46774e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1282 | 1.1282 | 1.1282 | 0.0 | 90.31 Neigh | 0.016133 | 0.016133 | 0.016133 | 0.0 | 1.29 Comm | 0.025188 | 0.025188 | 0.025188 | 0.0 | 2.02 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.05 Other | | 0.07884 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 20 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543619 -507.95319 -507.95319 -115.82409 -669.68797 36.859576 285.35613 -507.95319 0 543700 -507.95357 -507.95357 -2.9357042 -7.116515 -0.11027256 -1.5803252 -507.95357 0 543800 -507.95357 -507.95357 0.092516221 0.24544875 -0.45858886 0.49068877 -507.95357 0 543900 -507.95357 -507.95357 0.27401445 0.36941475 0.55616226 -0.10353365 -507.95357 0 543964 -507.95357 -507.95357 0.13208152 0.14703648 0.21566462 0.033543476 -507.95357 0 Loop time of 0.771554 on 1 procs for 345 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.953194982 -507.953570104 -507.953570104 Force two-norm initial, final = 0.580308 0.0002585 Force max component initial, final = 0.528569 0.000170195 Final line search alpha, max atom move = 1 0.000170195 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69235 | 0.69235 | 0.69235 | 0.0 | 89.73 Neigh | 0.014643 | 0.014643 | 0.014643 | 0.0 | 1.90 Comm | 0.015723 | 0.015723 | 0.015723 | 0.0 | 2.04 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.05 Other | | 0.04837 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543964 -507.8722 -507.8722 -14.510395 -547.84025 61.073529 443.23553 -507.8722 0 544000 -507.87298 -507.87298 0.92402306 -21.310266 -3.1291896 27.211525 -507.87298 0 544100 -507.87301 -507.87301 4.8240701 9.3905736 1.7745345 3.3071022 -507.87301 0 544200 -507.87301 -507.87301 0.8418635 1.2338126 2.2212953 -0.92951733 -507.87301 0 544300 -507.87301 -507.87301 0.048208864 -0.073606218 0.1039949 0.11423791 -507.87301 0 544400 -507.87301 -507.87301 7.999215e-05 1.7272124e-05 5.9201937e-05 0.00016350239 -507.87301 0 544409 -507.87301 -507.87301 0.00011139456 0.00037773257 0.0001688995 -0.00021244838 -507.87301 0 Loop time of 1.05511 on 1 procs for 445 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.872198234 -507.873012882 -507.873012882 Force two-norm initial, final = 0.570626 5.16004e-07 Force max component initial, final = 0.43238 2.98205e-07 Final line search alpha, max atom move = 1 2.98205e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92168 | 0.92168 | 0.92168 | 0.0 | 87.35 Neigh | 0.045381 | 0.045381 | 0.045381 | 0.0 | 4.30 Comm | 0.022637 | 0.022637 | 0.022637 | 0.0 | 2.15 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.05 Other | | 0.06475 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544409 -507.78785 -507.78785 145.33841 -329.99539 86.104314 679.90631 -507.78785 0 544500 -507.78969 -507.78969 3.082552 2.7206809 2.0838681 4.4431069 -507.78969 0 544600 -507.7897 -507.7897 2.0423469 3.0460036 0.14541568 2.9356213 -507.7897 0 544700 -507.7897 -507.7897 0.57801468 0.54420537 0.8428958 0.34694286 -507.7897 0 544800 -507.7897 -507.7897 -0.085664931 -0.056744496 -0.12306764 -0.077182658 -507.7897 0 544900 -507.7897 -507.7897 -0.00018333568 0.002302674 0.00017660364 -0.0030292847 -507.7897 0 545000 -507.7897 -507.7897 7.6696423e-09 8.4031943e-07 -2.9074509e-07 -5.2656542e-07 -507.7897 0 545100 -507.7897 -507.7897 -5.4408479e-08 -5.9160893e-08 -4.5481318e-08 -5.8583225e-08 -507.7897 0 545144 -507.7897 -507.7897 -2.6675282e-09 -8.0776367e-10 -1.236433e-09 -5.9583879e-09 -507.7897 0 Loop time of 1.64543 on 1 procs for 735 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.787848316 -507.789698913 -507.789698913 Force two-norm initial, final = 0.62611 1.16675e-11 Force max component initial, final = 0.536634 4.70247e-12 Final line search alpha, max atom move = 1 4.70247e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4776 | 1.4776 | 1.4776 | 0.0 | 89.80 Neigh | 0.029602 | 0.029602 | 0.029602 | 0.0 | 1.80 Comm | 0.033627 | 0.033627 | 0.033627 | 0.0 | 2.04 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.05 Other | | 0.1035 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 545144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545144 -507.71213 -507.71213 189.81439 -214.78788 84.395018 699.83603 -507.71213 0 545200 -507.71399 -507.71399 -4.167427 -21.502383 -11.87951 20.879611 -507.71399 0 545300 -507.71404 -507.71404 0.76040342 -0.075407058 -1.6632585 4.0198758 -507.71404 0 545400 -507.71404 -507.71404 0.90763241 0.10046719 0.64009695 1.9823331 -507.71404 0 545500 -507.71404 -507.71404 -1.3204327 -5.8955865 2.9516061 -1.0173178 -507.71404 0 545600 -507.71404 -507.71404 -0.074782426 -0.044530061 -0.14692993 -0.032887293 -507.71404 0 545700 -507.71404 -507.71404 -0.014451481 -0.020775975 -0.0038142101 -0.018764259 -507.71404 0 545800 -507.71404 -507.71404 -0.00053511946 -0.00050543415 -0.00054009972 -0.00055982453 -507.71404 0 545900 -507.71404 -507.71404 -1.0945035e-07 -6.4530116e-06 7.4006002e-06 -1.2759396e-06 -507.71404 0 546000 -507.71404 -507.71404 -4.1801032e-08 -8.5809801e-08 -1.1538259e-07 7.5789291e-08 -507.71404 0 546100 -507.71404 -507.71404 -8.0602125e-10 -1.2869232e-09 -1.7855737e-10 -9.5258317e-10 -507.71404 0 546137 -507.71404 -507.71404 6.553159e-09 5.2672924e-09 4.4859052e-09 9.9062795e-09 -507.71404 0 Loop time of 2.26979 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.712126827 -507.714040733 -507.714040733 Force two-norm initial, final = 0.608343 9.59794e-12 Force max component initial, final = 0.552463 7.81993e-12 Final line search alpha, max atom move = 1 7.81993e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0307 | 2.0307 | 2.0307 | 0.0 | 89.47 Neigh | 0.047195 | 0.047195 | 0.047195 | 0.0 | 2.08 Comm | 0.047287 | 0.047287 | 0.047287 | 0.0 | 2.08 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.05 Other | | 0.1431 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37418 ave 37418 max 37418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37418 Ave neighs/atom = 322.569 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546137 -507.64917 -507.64917 194.92185 -100.31169 78.410184 606.66707 -507.64917 0 546200 -507.65054 -507.65054 -0.7136031 1.6269139 0.69445952 -4.4621827 -507.65054 0 546300 -507.65057 -507.65057 -0.020407307 1.3175481 -1.9672139 0.58844388 -507.65057 0 546400 -507.65057 -507.65057 0.29003814 -0.57080054 0.22794885 1.2129661 -507.65057 0 546500 -507.65057 -507.65057 1.1151104 1.3852594 0.55247962 1.4075921 -507.65057 0 546600 -507.65057 -507.65057 0.015413299 -0.018902711 0.041865182 0.023277425 -507.65057 0 546700 -507.65057 -507.65057 0.00025060732 7.6845257e-05 0.00032140815 0.00035356856 -507.65057 0 546800 -507.65057 -507.65057 2.8717828e-07 -8.9303752e-07 2.0480961e-06 -2.9352377e-07 -507.65057 0 546900 -507.65057 -507.65057 -3.1742161e-08 5.7704083e-09 -9.3325356e-08 -7.6715354e-09 -507.65057 0 546932 -507.65057 -507.65057 -3.7345317e-09 -5.5594087e-09 -5.2250861e-09 -4.1910033e-10 -507.65057 0 Loop time of 1.83221 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.649170152 -507.650566608 -507.650566608 Force two-norm initial, final = 0.511255 8.95177e-12 Force max component initial, final = 0.479021 4.3908e-12 Final line search alpha, max atom move = 1 4.3908e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6309 | 1.6309 | 1.6309 | 0.0 | 89.01 Neigh | 0.046214 | 0.046214 | 0.046214 | 0.0 | 2.52 Comm | 0.038263 | 0.038263 | 0.038263 | 0.0 | 2.09 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.05 Other | | 0.1157 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546932 -507.60206 -507.60206 189.33745 18.845761 66.637662 482.52891 -507.60206 0 547000 -507.60289 -507.60289 -1.3929138 -0.037257234 1.3257043 -5.4671884 -507.60289 0 547100 -507.6029 -507.6029 0.13621569 0.040699552 0.65683161 -0.28888411 -507.6029 0 547200 -507.6029 -507.6029 -0.0063014505 -0.17950897 0.052283509 0.10832111 -507.6029 0 547300 -507.6029 -507.6029 -0.01444637 0.01311261 0.041070574 -0.097522295 -507.6029 0 547400 -507.6029 -507.6029 -0.0017660495 -0.0015600871 -0.0014375178 -0.0023005437 -507.6029 0 547500 -507.6029 -507.6029 -3.4694992e-06 -1.8616959e-06 -3.9784605e-06 -4.5683412e-06 -507.6029 0 547600 -507.6029 -507.6029 -1.4208144e-08 5.3134158e-08 -8.1632511e-08 -1.4126077e-08 -507.6029 0 547700 -507.6029 -507.6029 -4.2204403e-08 -6.115242e-08 -5.9108812e-08 -6.3519773e-09 -507.6029 0 547777 -507.6029 -507.6029 2.0781457e-09 2.5055148e-09 1.6792737e-09 2.0496488e-09 -507.6029 0 Loop time of 1.94583 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.602058594 -507.60289764 -507.60289764 Force two-norm initial, final = 0.400335 3.52351e-12 Force max component initial, final = 0.381089 1.97917e-12 Final line search alpha, max atom move = 1 1.97917e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7446 | 1.7446 | 1.7446 | 0.0 | 89.66 Neigh | 0.035933 | 0.035933 | 0.035933 | 0.0 | 1.85 Comm | 0.040116 | 0.040116 | 0.040116 | 0.0 | 2.06 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.05 Other | | 0.124 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547777 -507.57253 -507.57253 129.52908 39.750783 41.845445 306.991 -507.57253 0 547800 -507.57278 -507.57278 20.451171 -50.422645 29.131197 82.644962 -507.57278 0 547900 -507.57283 -507.57283 0.15061768 0.23906003 0.46581976 -0.25302675 -507.57283 0 548000 -507.57283 -507.57283 0.31621854 0.28568491 0.091140115 0.5718306 -507.57283 0 548088 -507.57283 -507.57283 0.025301287 0.03884164 0.028932076 0.0081301448 -507.57283 0 Loop time of 0.735279 on 1 procs for 311 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.572530599 -507.572834591 -507.572834591 Force two-norm initial, final = 0.2543 5.46556e-05 Force max component initial, final = 0.242505 3.06863e-05 Final line search alpha, max atom move = 1 3.06863e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63626 | 0.63626 | 0.63626 | 0.0 | 86.53 Neigh | 0.037725 | 0.037725 | 0.037725 | 0.0 | 5.13 Comm | 0.016028 | 0.016028 | 0.016028 | 0.0 | 2.18 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.05 Other | | 0.04479 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 548088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548088 -507.56007 -507.56007 36.245437 5.5126 6.5967375 96.626973 -507.56007 0 548100 -507.56009 -507.56009 -10.053345 36.490488 -33.285877 -33.364644 -507.56009 0 548200 -507.5601 -507.5601 -0.77314577 -0.97338072 -5.4731765 4.1271199 -507.5601 0 548300 -507.5601 -507.5601 -0.085784713 -0.86864542 0.78363804 -0.17234676 -507.5601 0 548400 -507.5601 -507.5601 0.058424321 -0.3749345 1.186637 -0.63642957 -507.5601 0 548500 -507.5601 -507.5601 -0.15220257 -0.13497537 -0.17318341 -0.14844893 -507.5601 0 548600 -507.5601 -507.5601 -0.011972332 -0.059313751 0.007376156 0.016020598 -507.5601 0 548700 -507.5601 -507.5601 -0.012217889 -0.0014025 -0.021018169 -0.014232998 -507.5601 0 548800 -507.5601 -507.5601 -1.7653354e-05 -1.5001832e-05 -1.7555142e-05 -2.0403088e-05 -507.5601 0 548900 -507.5601 -507.5601 4.5128329e-08 8.6529408e-09 3.0239915e-08 9.649213e-08 -507.5601 0 548970 -507.5601 -507.5601 -9.628414e-09 -7.3396825e-08 7.5112784e-09 3.7000305e-08 -507.5601 0 Loop time of 1.97779 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.560070265 -507.560100146 -507.560100146 Force two-norm initial, final = 0.0785357 6.97332e-11 Force max component initial, final = 0.0763405 5.79895e-11 Final line search alpha, max atom move = 1 5.79895e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8002 | 1.8002 | 1.8002 | 0.0 | 91.02 Neigh | 0.0089509 | 0.0089509 | 0.0089509 | 0.0 | 0.45 Comm | 0.039827 | 0.039827 | 0.039827 | 0.0 | 2.01 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.06 Other | | 0.1275 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 548970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548970 -507.56509 -507.56509 -63.14755 -30.828495 -34.465966 -124.14819 -507.56509 0 549000 -507.56523 -507.56523 -9.0427378 10.198545 0.41270603 -37.739465 -507.56523 0 549100 -507.56524 -507.56524 -0.89593716 -0.73420714 -0.32932068 -1.6242837 -507.56524 0 549200 -507.56524 -507.56524 0.028719918 -0.033729966 0.052396216 0.067493503 -507.56524 0 549300 -507.56524 -507.56524 0.00034341405 0.00034198052 0.00028482012 0.00040344151 -507.56524 0 549400 -507.56524 -507.56524 1.756077e-07 3.6833423e-06 -3.1031329e-06 -5.3386266e-08 -507.56524 0 549500 -507.56524 -507.56524 7.863927e-09 2.1032431e-08 8.1505554e-09 -5.5912053e-09 -507.56524 0 549542 -507.56524 -507.56524 2.50717e-09 2.1507874e-09 3.0418311e-09 2.3288915e-09 -507.56524 0 Loop time of 1.34715 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.565087127 -507.565242674 -507.565242674 Force two-norm initial, final = 0.117448 4.15244e-12 Force max component initial, final = 0.0980873 2.40312e-12 Final line search alpha, max atom move = 1 2.40312e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1909 | 1.1909 | 1.1909 | 0.0 | 88.40 Neigh | 0.041614 | 0.041614 | 0.041614 | 0.0 | 3.09 Comm | 0.028385 | 0.028385 | 0.028385 | 0.0 | 2.11 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.05 Other | | 0.08546 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 46 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 : 549542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549542 -507.58897 -507.58897 -132.90206 -7.4100052 -72.798544 -318.49762 -507.58897 0 549600 -507.58955 -507.58955 -1.3427035 28.315506 -11.10362 -21.239997 -507.58955 0 549700 -507.58959 -507.58959 2.0247957 4.6423195 2.860311 -1.4282433 -507.58959 0 549800 -507.58959 -507.58959 0.9767046 0.58005029 0.51505183 1.8350117 -507.58959 0 549900 -507.58959 -507.58959 -0.0030830002 0.50109265 -0.46896609 -0.041375555 -507.58959 0 550000 -507.58959 -507.58959 -0.063727265 -0.0056018945 -0.36908305 0.18350315 -507.58959 0 550100 -507.58959 -507.58959 -1.5802361e-05 5.5476372e-05 -1.5004242e-05 -8.7879211e-05 -507.58959 0 550200 -507.58959 -507.58959 -2.9469272e-06 -1.3554195e-05 5.4246855e-06 -7.112723e-07 -507.58959 0 550300 -507.58959 -507.58959 -7.417049e-09 -2.12561e-08 7.9845056e-11 -1.0748922e-09 -507.58959 0 550400 -507.58959 -507.58959 -8.469535e-09 -4.1991546e-09 4.1663786e-09 -2.5375829e-08 -507.58959 0 550476 -507.58959 -507.58959 1.4509797e-11 -4.02264e-10 -6.1985336e-10 1.0656468e-09 -507.58959 0 Loop time of 2.11611 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.588969759 -507.589590336 -507.589590336 Force two-norm initial, final = 0.276993 2.06021e-12 Force max component initial, final = 0.251618 8.41839e-13 Final line search alpha, max atom move = 1 8.41839e-13 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8703 | 1.8703 | 1.8703 | 0.0 | 88.38 Neigh | 0.067091 | 0.067091 | 0.067091 | 0.0 | 3.17 Comm | 0.045102 | 0.045102 | 0.045102 | 0.0 | 2.13 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.05 Other | | 0.1323 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 550476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550476 -507.63138 -507.63138 -144.91599 119.54389 -98.669188 -455.62269 -507.63138 0 550500 -507.63238 -507.63238 -56.657178 -42.054663 -126.95517 -0.96170288 -507.63238 0 550600 -507.63257 -507.63257 9.5455629 -4.5484684 16.798127 16.387031 -507.63257 0 550700 -507.63257 -507.63257 -1.9732093 -3.6614876 -1.9882788 -0.26986151 -507.63257 0 550800 -507.63257 -507.63257 -0.058119826 -0.89104618 1.3000494 -0.58336265 -507.63257 0 550900 -507.63257 -507.63257 0.031169592 -0.26579283 -0.35002626 0.70932786 -507.63257 0 551000 -507.63257 -507.63257 -0.00027835008 -0.052698743 0.038083829 0.013779864 -507.63257 0 551026 -507.63257 -507.63257 -0.032227867 -0.0012937852 -0.060860487 -0.034529329 -507.63257 0 Loop time of 1.30856 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.63138254 -507.632573368 -507.632573368 Force two-norm initial, final = 0.404008 5.60208e-05 Force max component initial, final = 0.359885 4.80638e-05 Final line search alpha, max atom move = 1 4.80638e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1377 | 1.1377 | 1.1377 | 0.0 | 86.94 Neigh | 0.059366 | 0.059366 | 0.059366 | 0.0 | 4.54 Comm | 0.028569 | 0.028569 | 0.028569 | 0.0 | 2.18 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.05 Other | | 0.08206 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 551026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551026 -507.6902 -507.6902 -140.52857 250.68389 -115.89298 -556.37661 -507.6902 0 551100 -507.69192 -507.69192 11.56738 78.708513 -16.238008 -27.768364 -507.69192 0 551200 -507.69196 -507.69196 0.72802089 1.5285003 1.0649204 -0.4093581 -507.69196 0 551300 -507.69196 -507.69196 -0.069456187 -0.10891936 0.093655973 -0.19310518 -507.69196 0 551400 -507.69196 -507.69196 -0.00057304388 0.013204249 -0.013924381 -0.00099899948 -507.69196 0 551500 -507.69196 -507.69196 -4.3115628e-08 -7.771583e-08 -1.7874633e-07 1.2711527e-07 -507.69196 0 551600 -507.69196 -507.69196 8.9511548e-10 3.2266596e-10 4.2673467e-09 -1.9046663e-09 -507.69196 0 551700 -507.69196 -507.69196 2.6567948e-09 7.8354333e-09 -1.2636368e-09 1.3985878e-09 -507.69196 0 551718 -507.69196 -507.69196 1.2895253e-09 2.9365357e-09 -5.4972495e-11 9.8701265e-10 -507.69196 0 Loop time of 1.57414 on 1 procs for 692 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.690196381 -507.691960353 -507.691960353 Force two-norm initial, final = 0.517694 2.72434e-12 Force max component initial, final = 0.43937 2.31821e-12 Final line search alpha, max atom move = 1 2.31821e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3819 | 1.3819 | 1.3819 | 0.0 | 87.79 Neigh | 0.058574 | 0.058574 | 0.058574 | 0.0 | 3.72 Comm | 0.03403 | 0.03403 | 0.03403 | 0.0 | 2.16 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.05 Other | | 0.09861 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551718 -507.76243 -507.76243 -113.9837 366.27273 -127.75263 -580.47119 -507.76243 0 551800 -507.7642 -507.7642 22.90594 24.76709 33.375335 10.575396 -507.7642 0 551900 -507.76424 -507.76424 -6.8326378 -3.2263324 -7.6601835 -9.6113975 -507.76424 0 552000 -507.76424 -507.76424 -0.52908545 -2.8190455 -1.1276851 2.3594743 -507.76424 0 552100 -507.76424 -507.76424 0.69014715 0.97820176 0.44041424 0.65182544 -507.76424 0 552200 -507.76424 -507.76424 -0.038533679 -0.10603007 -0.076722125 0.067151157 -507.76424 0 552300 -507.76424 -507.76424 -0.55116162 -0.41118204 -0.85387567 -0.38842715 -507.76424 0 552400 -507.76424 -507.76424 0.2240202 0.16274003 0.30926114 0.20005943 -507.76424 0 552500 -507.76424 -507.76424 0.00033975949 0.00058711628 -0.00090244244 0.0013346046 -507.76424 0 552600 -507.76424 -507.76424 5.4848367e-05 -0.00010365901 0.00023322343 3.4980681e-05 -507.76424 0 552700 -507.76424 -507.76424 1.3200873e-06 1.3801937e-06 -3.3301846e-08 2.6133701e-06 -507.76424 0 552800 -507.76424 -507.76424 8.2364563e-09 -7.0810444e-10 5.9888592e-09 1.9428614e-08 -507.76424 0 552861 -507.76424 -507.76424 -4.5718465e-09 -1.1414395e-09 -1.1461355e-08 -1.1127445e-09 -507.76424 0 Loop time of 2.60895 on 1 procs for 1143 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.762425351 -507.764242455 -507.764242455 Force two-norm initial, final = 0.577299 1.01644e-11 Force max component initial, final = 0.458285 9.04776e-12 Final line search alpha, max atom move = 1 9.04776e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.281 | 2.281 | 2.281 | 0.0 | 87.43 Neigh | 0.10649 | 0.10649 | 0.10649 | 0.0 | 4.08 Comm | 0.05683 | 0.05683 | 0.05683 | 0.0 | 2.18 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 0.05 Other | | 0.163 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 552861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552861 -507.83856 -507.83856 34.402431 595.92649 -104.55393 -388.16527 -507.83856 0 552900 -507.83932 -507.83932 -13.204046 -17.752432 53.858904 -75.718609 -507.83932 0 553000 -507.83937 -507.83937 5.3858014 4.6988105 3.9473804 7.5112134 -507.83937 0 553100 -507.83937 -507.83937 -1.3797487 -1.44952 -4.147861 1.4581348 -507.83937 0 553200 -507.83937 -507.83937 -1.2984838 -1.0373841 -1.4718499 -1.3862173 -507.83937 0 553300 -507.83937 -507.83937 0.076132223 0.10112591 -0.15386731 0.28113807 -507.83937 0 553400 -507.83937 -507.83937 0.0079686736 0.010892616 0.0063212127 0.006692192 -507.83937 0 553500 -507.83937 -507.83937 2.6513285e-05 0.00015817823 -7.6669224e-06 -7.0971447e-05 -507.83937 0 553600 -507.83937 -507.83937 -7.5774704e-06 1.655492e-07 -1.3642778e-05 -9.2551828e-06 -507.83937 0 553700 -507.83937 -507.83937 -4.4100854e-08 -4.635013e-08 4.8816684e-08 -1.3476912e-07 -507.83937 0 553785 -507.83937 -507.83937 -7.0667053e-09 -7.1680035e-09 8.9461695e-10 -1.4926729e-08 -507.83937 0 Loop time of 2.01819 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.838560543 -507.839367856 -507.839367856 Force two-norm initial, final = 0.578745 1.63144e-11 Force max component initial, final = 0.470389 1.17839e-11 Final line search alpha, max atom move = 1 1.17839e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8081 | 1.8081 | 1.8081 | 0.0 | 89.59 Neigh | 0.037919 | 0.037919 | 0.037919 | 0.0 | 1.88 Comm | 0.042244 | 0.042244 | 0.042244 | 0.0 | 2.09 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.05 Other | | 0.1286 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553785 -507.90599 -507.90599 128.06175 715.21342 -66.776703 -264.25145 -507.90599 0 553800 -507.90635 -507.90635 -2.6223437 10.118632 -13.369877 -4.6157863 -507.90635 0 553900 -507.90639 -507.90639 1.1300417 -5.0953377 6.7087082 1.7767548 -507.90639 0 554000 -507.90639 -507.90639 2.2077698 0.045185886 2.562844 4.0152794 -507.90639 0 554100 -507.90639 -507.90639 1.0186554 0.88278761 0.64243402 1.5307446 -507.90639 0 554200 -507.90639 -507.90639 0.062123824 0.014555394 0.047001927 0.12481415 -507.90639 0 554300 -507.90639 -507.90639 -0.016451293 -0.014577919 -0.0085980669 -0.026177892 -507.90639 0 554400 -507.90639 -507.90639 2.4337979e-05 7.4913012e-06 1.1283113e-05 5.4239523e-05 -507.90639 0 554500 -507.90639 -507.90639 -5.5072093e-08 2.2723158e-06 -3.5343921e-06 1.0968601e-06 -507.90639 0 554600 -507.90639 -507.90639 -8.2644166e-09 -8.6019722e-09 -2.7391484e-08 1.1200207e-08 -507.90639 0 554616 -507.90639 -507.90639 -5.271562e-09 -7.5528948e-09 -3.9721632e-09 -4.289628e-09 -507.90639 0 Loop time of 1.84233 on 1 procs for 831 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.905994227 -507.906393828 -507.906393828 Force two-norm initial, final = 0.608284 1.01442e-11 Force max component initial, final = 0.564514 5.95978e-12 Final line search alpha, max atom move = 1 5.95978e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6608 | 1.6608 | 1.6608 | 0.0 | 90.15 Neigh | 0.022963 | 0.022963 | 0.022963 | 0.0 | 1.25 Comm | 0.037999 | 0.037999 | 0.037999 | 0.0 | 2.06 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.05 Other | | 0.1194 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 554616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554616 -507.96019 -507.96019 144.28982 707.67304 -37.340003 -237.46358 -507.96019 0 554700 -507.96053 -507.96053 -2.1837082 -3.0466846 -3.0597569 -0.44468328 -507.96053 0 554800 -507.96054 -507.96054 -2.0955971 -1.0867431 -3.9964751 -1.2035733 -507.96054 0 554900 -507.96054 -507.96054 -0.6736727 -1.0901653 -0.74013989 -0.19071289 -507.96054 0 555000 -507.96054 -507.96054 0.48070692 0.28335279 0.90740396 0.25136401 -507.96054 0 555100 -507.96054 -507.96054 -0.0016892305 0.00030121861 -0.0015098215 -0.0038590886 -507.96054 0 555200 -507.96054 -507.96054 -1.8034285e-05 -9.5012562e-06 -1.9507873e-05 -2.5093724e-05 -507.96054 0 555300 -507.96054 -507.96054 4.224787e-08 7.6810784e-08 -2.9900428e-08 7.9833255e-08 -507.96054 0 555400 -507.96054 -507.96054 -2.0091441e-08 -2.5169584e-08 -5.5561235e-08 2.0456497e-08 -507.96054 0 555434 -507.96054 -507.96054 1.4448511e-09 1.2337358e-09 2.4595327e-10 2.8548641e-09 -507.96054 0 Loop time of 1.82282 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.960190788 -507.960537295 -507.960537295 Force two-norm initial, final = 0.593246 3.63697e-12 Force max component initial, final = 0.558573 2.2538e-12 Final line search alpha, max atom move = 1 2.2538e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6247 | 1.6247 | 1.6247 | 0.0 | 89.13 Neigh | 0.041339 | 0.041339 | 0.041339 | 0.0 | 2.27 Comm | 0.038534 | 0.038534 | 0.038534 | 0.0 | 2.11 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.05 Other | | 0.1171 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 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 : 555434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555434 -508.00061 -508.00061 124.59669 623.06894 -25.992584 -223.28629 -508.00061 0 555500 -508.00092 -508.00092 7.2337429 4.2189899 -4.2413081 21.723547 -508.00092 0 555600 -508.00093 -508.00093 3.0827173 5.8561028 3.7203481 -0.32829888 -508.00093 0 555700 -508.00093 -508.00093 1.9574686 0.7057949 1.7164487 3.4501623 -508.00093 0 555800 -508.00093 -508.00093 -0.040916553 -0.1256028 -0.014800226 0.017653371 -508.00093 0 555900 -508.00093 -508.00093 0.0077590789 -0.027716652 0.023510915 0.027482974 -508.00093 0 556000 -508.00093 -508.00093 -0.00029890943 -0.00025627303 0.00073346289 -0.0013739182 -508.00093 0 556100 -508.00093 -508.00093 9.5472411e-06 -2.3946313e-06 1.4600432e-05 1.6435923e-05 -508.00093 0 556200 -508.00093 -508.00093 -2.6818512e-08 -3.4055742e-08 -4.4385625e-08 -2.014168e-09 -508.00093 0 556300 -508.00093 -508.00093 -1.2856429e-09 3.7335898e-10 -3.0443289e-09 -1.1859587e-09 -508.00093 0 556333 -508.00093 -508.00093 9.2794272e-09 1.0080001e-08 9.9471972e-09 7.8110832e-09 -508.00093 0 Loop time of 2.06026 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 = -508.00060659 -508.000932914 -508.000932914 Force two-norm initial, final = 0.526476 1.28612e-11 Force max component initial, final = 0.491809 7.95452e-12 Final line search alpha, max atom move = 1 7.95452e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7906 | 1.7906 | 1.7906 | 0.0 | 86.91 Neigh | 0.094244 | 0.094244 | 0.094244 | 0.0 | 4.57 Comm | 0.045146 | 0.045146 | 0.045146 | 0.0 | 2.19 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.05 Other | | 0.1289 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556333 -508.02702 -508.02702 91.104129 470.30188 -31.640512 -165.34898 -508.02702 0 556400 -508.02721 -508.02721 0.90805968 0.48079354 0.41690143 1.8264841 -508.02721 0 556500 -508.02721 -508.02721 -0.80683638 -0.37543281 -0.77874812 -1.2663282 -508.02721 0 556600 -508.02721 -508.02721 0.18185029 0.32823209 0.048041145 0.16927764 -508.02721 0 556700 -508.02721 -508.02721 0.021857183 0.047270782 -0.0050980399 0.023398806 -508.02721 0 556800 -508.02721 -508.02721 -1.5013308e-08 -5.6806648e-08 -5.2636424e-07 5.3813096e-07 -508.02721 0 556900 -508.02721 -508.02721 -3.2256022e-09 -4.7572198e-08 1.12202e-08 2.6675192e-08 -508.02721 0 556918 -508.02721 -508.02721 -1.4472979e-08 -1.6470278e-08 -1.3380935e-08 -1.3567725e-08 -508.02721 0 Loop time of 1.32253 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.027022036 -508.027208369 -508.027208369 Force two-norm initial, final = 0.39698 2.21799e-11 Force max component initial, final = 0.371231 1.29983e-11 Final line search alpha, max atom move = 1 1.29983e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1929 | 1.1929 | 1.1929 | 0.0 | 90.20 Neigh | 0.013022 | 0.013022 | 0.013022 | 0.0 | 0.98 Comm | 0.027861 | 0.027861 | 0.027861 | 0.0 | 2.11 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.05 Other | | 0.0879 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556918 -508.03769 -508.03769 56.742878 246.42848 -48.494733 -27.705114 -508.03769 0 557000 -508.03771 -508.03771 3.6437963 3.3508301 5.6859373 1.8946215 -508.03771 0 557100 -508.03771 -508.03771 -1.4643333 0.66532189 -2.7255621 -2.3327597 -508.03771 0 557200 -508.03771 -508.03771 0.29779811 0.55790181 -0.68222158 1.0177141 -508.03771 0 557300 -508.03771 -508.03771 6.5027074e-06 0.00094597232 -0.00028983827 -0.00063662593 -508.03771 0 557400 -508.03771 -508.03771 0.00029929893 0.00038162866 0.00056230952 -4.6041382e-05 -508.03771 0 557500 -508.03771 -508.03771 8.021279e-07 7.5247462e-07 7.7197317e-07 8.8193591e-07 -508.03771 0 557600 -508.03771 -508.03771 -2.6089695e-08 -5.3079789e-08 -6.1033908e-08 3.5844611e-08 -508.03771 0 557630 -508.03771 -508.03771 -4.2810849e-08 -4.8566606e-08 -5.460324e-08 -2.5262702e-08 -508.03771 0 Loop time of 1.56441 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.037688558 -508.03771421 -508.03771421 Force two-norm initial, final = 0.2 6.16714e-11 Force max component initial, final = 0.19452 4.31047e-11 Final line search alpha, max atom move = 1 4.31047e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4243 | 1.4243 | 1.4243 | 0.0 | 91.04 Neigh | 0.004133 | 0.004133 | 0.004133 | 0.0 | 0.26 Comm | 0.031944 | 0.031944 | 0.031944 | 0.0 | 2.04 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.05 Other | | 0.103 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37182 ave 37182 max 37182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37182 Ave neighs/atom = 320.534 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557630 -508.03063 -508.03063 59.71875 41.786661 -46.769945 184.13953 -508.03063 0 557700 -508.03082 -508.03082 -0.65473526 -0.27975156 -1.5045041 -0.17995012 -508.03082 0 557800 -508.03083 -508.03083 0.21100216 0.18588146 0.099255021 0.34787 -508.03083 0 557900 -508.03083 -508.03083 -0.028682525 -0.047566 0.013259025 -0.051740599 -508.03083 0 558000 -508.03083 -508.03083 0.0034974363 0.049355519 0.041391401 -0.080254611 -508.03083 0 558100 -508.03083 -508.03083 0.00059080768 -0.0032335346 -0.0013484982 0.0063544558 -508.03083 0 558156 -508.03083 -508.03083 0.00013662987 0.0001879225 0.00014400133 7.7965769e-05 -508.03083 0 Loop time of 1.164 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 = -508.030630876 -508.030825683 -508.030825683 Force two-norm initial, final = 0.163323 2.1347e-07 Force max component initial, final = 0.145355 1.48351e-07 Final line search alpha, max atom move = 1 1.48351e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0409 | 1.0409 | 1.0409 | 0.0 | 89.43 Neigh | 0.0229 | 0.0229 | 0.0229 | 0.0 | 1.97 Comm | 0.024525 | 0.024525 | 0.024525 | 0.0 | 2.11 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.06 Other | | 0.07485 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37162 ave 37162 max 37162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37162 Ave neighs/atom = 320.362 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 : 558156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558156 -508.00576 -508.00576 72.334589 -133.234 -33.288032 383.5258 -508.00576 0 558200 -508.00644 -508.00644 2.3571659 0.38388127 3.6514504 3.0361661 -508.00644 0 558300 -508.00646 -508.00646 5.9520661 4.9968579 5.4004669 7.4588735 -508.00646 0 558400 -508.00647 -508.00647 -1.3250276 -0.42343091 0.39177561 -3.9434276 -508.00647 0 558500 -508.00647 -508.00647 -0.88911649 -0.74224682 -0.60770988 -1.3173928 -508.00647 0 558600 -508.00647 -508.00647 0.0075583309 0.036859855 -0.0076700194 -0.0065148431 -508.00647 0 558700 -508.00647 -508.00647 6.31275e-06 0.00013457708 0.00017995833 -0.00029559717 -508.00647 0 558800 -508.00647 -508.00647 -8.0509718e-07 -2.4058556e-06 2.3666097e-06 -2.3760457e-06 -508.00647 0 558900 -508.00647 -508.00647 -3.2489391e-08 -3.7748507e-08 -1.5886579e-08 -4.3833087e-08 -508.00647 0 559000 -508.00647 -508.00647 3.2736902e-09 -1.9173675e-09 4.9688186e-09 6.7696194e-09 -508.00647 0 559046 -508.00647 -508.00647 -6.2467498e-09 -4.1008764e-09 -6.5741528e-09 -8.06522e-09 -508.00647 0 Loop time of 1.88659 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.005758541 -508.006465575 -508.006465575 Force two-norm initial, final = 0.338867 9.54821e-12 Force max component initial, final = 0.302767 6.36652e-12 Final line search alpha, max atom move = 1 6.36652e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6937 | 1.6937 | 1.6937 | 0.0 | 89.77 Neigh | 0.032895 | 0.032895 | 0.032895 | 0.0 | 1.74 Comm | 0.03935 | 0.03935 | 0.03935 | 0.0 | 2.09 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.05 Other | | 0.1195 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37222 ave 37222 max 37222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37222 Ave neighs/atom = 320.879 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 : 559046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559046 -507.964 -507.964 43.702522 -314.0748 -30.33862 475.52098 -507.964 0 559100 -507.96501 -507.96501 -58.195469 -52.230262 -62.953304 -59.40284 -507.96501 0 559200 -507.96502 -507.96502 -1.0364261 -1.3878633 -1.5334523 -0.18796277 -507.96502 0 559300 -507.96502 -507.96502 -0.11348827 -0.32106256 -0.39884059 0.37943833 -507.96502 0 559400 -507.96502 -507.96502 -0.12415289 -0.12326773 -0.12245033 -0.12674061 -507.96502 0 559500 -507.96502 -507.96502 -0.063476862 -0.032788137 -0.094331439 -0.063311009 -507.96502 0 559600 -507.96502 -507.96502 6.3183078e-06 -1.0406342e-05 9.2410486e-06 2.0120217e-05 -507.96502 0 559700 -507.96502 -507.96502 -2.0135342e-07 -3.0491571e-07 3.2495535e-08 -3.3164009e-07 -507.96502 0 559800 -507.96502 -507.96502 7.8585118e-08 2.1413892e-07 1.7091393e-07 -1.492975e-07 -507.96502 0 559879 -507.96502 -507.96502 -7.3011323e-10 -1.6350448e-09 -5.2620885e-11 -5.0267401e-10 -507.96502 0 Loop time of 1.85999 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.964000702 -507.965024902 -507.965024902 Force two-norm initial, final = 0.469367 2.10788e-12 Force max component initial, final = 0.375432 1.29123e-12 Final line search alpha, max atom move = 1 1.29123e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6707 | 1.6707 | 1.6707 | 0.0 | 89.82 Neigh | 0.029996 | 0.029996 | 0.029996 | 0.0 | 1.61 Comm | 0.038758 | 0.038758 | 0.038758 | 0.0 | 2.08 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.05 Other | | 0.1193 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37230 ave 37230 max 37230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37230 Ave neighs/atom = 320.948 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 : 559879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559879 -507.90563 -507.90563 -24.947903 -488.07207 -43.755854 456.98422 -507.90563 0 559900 -507.90646 -507.90646 -11.03406 8.9528703 -69.063407 27.008356 -507.90646 0 560000 -507.90657 -507.90657 -0.22253654 1.6766057 -3.5215715 1.1773562 -507.90657 0 560100 -507.90657 -507.90657 -0.14118169 -0.0999483 0.077744725 -0.40134149 -507.90657 0 560200 -507.90657 -507.90657 -0.0079035777 -0.0078355014 -0.013708216 -0.002167016 -507.90657 0 560300 -507.90657 -507.90657 9.8463118e-07 8.4827752e-06 1.1045983e-05 -1.6574865e-05 -507.90657 0 560400 -507.90657 -507.90657 -2.4093837e-07 2.440332e-08 -5.1655657e-07 -2.3066187e-07 -507.90657 0 560451 -507.90657 -507.90657 1.6290444e-09 3.1212005e-10 -1.7908595e-09 6.3658727e-09 -507.90657 0 Loop time of 1.28951 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.905627159 -507.906567681 -507.906567681 Force two-norm initial, final = 0.544596 9.14202e-12 Force max component initial, final = 0.38538 5.02568e-12 Final line search alpha, max atom move = 1 5.02568e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1365 | 1.1365 | 1.1365 | 0.0 | 88.13 Neigh | 0.042861 | 0.042861 | 0.042861 | 0.0 | 3.32 Comm | 0.028026 | 0.028026 | 0.028026 | 0.0 | 2.17 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.05 Other | | 0.08135 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560451 -507.83094 -507.83094 -93.224133 -629.6839 -69.757519 419.76902 -507.83094 0 560500 -507.83173 -507.83173 -6.9684758 12.030691 -31.370645 -1.5654733 -507.83173 0 560600 -507.83176 -507.83176 -2.1083067 -2.0401728 7.5675525 -11.8523 -507.83176 0 560700 -507.83177 -507.83177 2.6411505 2.3656717 -0.66023056 6.2180104 -507.83177 0 560800 -507.83177 -507.83177 -0.076875272 1.4255261 0.011730101 -1.667882 -507.83177 0 560900 -507.83177 -507.83177 0.12203614 0.19203289 0.076885419 0.097190113 -507.83177 0 561000 -507.83177 -507.83177 2.1464597e-07 0.00013590737 4.6846853e-05 -0.00018211028 -507.83177 0 561100 -507.83177 -507.83177 -4.56741e-06 -3.7690385e-06 -4.5121628e-06 -5.4210287e-06 -507.83177 0 561200 -507.83177 -507.83177 5.6308059e-07 5.5509186e-07 6.0747589e-07 5.2667401e-07 -507.83177 0 561226 -507.83177 -507.83177 1.1738377e-09 -5.4106463e-09 6.8197756e-09 2.1123839e-09 -507.83177 0 Loop time of 1.82189 on 1 procs for 775 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.830940265 -507.831768317 -507.831768317 Force two-norm initial, final = 0.612365 1.84048e-11 Force max component initial, final = 0.49722 5.38479e-12 Final line search alpha, max atom move = 1 5.38479e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5932 | 1.5932 | 1.5932 | 0.0 | 87.45 Neigh | 0.071676 | 0.071676 | 0.071676 | 0.0 | 3.93 Comm | 0.040118 | 0.040118 | 0.040118 | 0.0 | 2.20 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.05 Other | | 0.1157 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561226 -507.77783 -507.77783 65.270387 58.204 -234.613 372.22017 -507.77783 0 561300 -507.77832 -507.77832 5.5257108 -3.7089769 9.0464389 11.23967 -507.77832 0 561400 -507.77834 -507.77834 0.82189673 1.0586801 -0.44684297 1.853853 -507.77834 0 561500 -507.77834 -507.77834 0.15854787 0.28251222 -1.5808093 1.7739407 -507.77834 0 561600 -507.77834 -507.77834 -0.04850337 -0.16119918 -0.015116154 0.030805225 -507.77834 0 561700 -507.77834 -507.77834 0.011931941 -0.0038977371 0.043401348 -0.0037077886 -507.77834 0 561800 -507.77834 -507.77834 -4.9601012e-05 -1.7986447e-05 -3.5430441e-05 -9.5386148e-05 -507.77834 0 561900 -507.77834 -507.77834 -4.3364559e-06 -2.3536218e-06 -2.5456137e-05 1.4800391e-05 -507.77834 0 562000 -507.77834 -507.77834 1.8780082e-07 2.0867452e-07 1.5434174e-07 2.003862e-07 -507.77834 0 562100 -507.77834 -507.77834 4.5991545e-10 2.4146168e-09 2.0574336e-09 -3.0923041e-09 -507.77834 0 562147 -507.77834 -507.77834 4.6927711e-09 6.5469732e-09 7.1918999e-09 3.394401e-10 -507.77834 0 Loop time of 2.09793 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 = -507.77782577 -507.778335932 -507.778335932 Force two-norm initial, final = 0.362649 7.82684e-12 Force max component initial, final = 0.293919 5.68e-12 Final line search alpha, max atom move = 1 5.68e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8725 | 1.8725 | 1.8725 | 0.0 | 89.25 Neigh | 0.044728 | 0.044728 | 0.044728 | 0.0 | 2.13 Comm | 0.044289 | 0.044289 | 0.044289 | 0.0 | 2.11 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.05 Other | | 0.1351 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 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 : 562147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562147 -507.68223 -507.68223 -33.847188 -621.15915 -87.983271 607.60086 -507.68223 0 562200 -507.68395 -507.68395 -3.2009443 -54.856278 -72.849953 118.1034 -507.68395 0 562300 -507.68399 -507.68399 4.7281967 3.6818985 2.6961908 7.8065009 -507.68399 0 562400 -507.68399 -507.68399 -0.77464512 0.72171646 0.44058196 -3.4862338 -507.68399 0 562500 -507.68399 -507.68399 0.1472959 -2.6800747 3.6265406 -0.50457815 -507.68399 0 562600 -507.68399 -507.68399 -0.3393229 -0.28092159 -0.50114868 -0.23589842 -507.68399 0 562700 -507.68399 -507.68399 -0.0026379417 -0.0057442164 0.0062733797 -0.0084429885 -507.68399 0 562800 -507.68399 -507.68399 0.00030477628 0.00063528386 0.00044031893 -0.00016127394 -507.68399 0 562900 -507.68399 -507.68399 4.3089833e-05 3.6815573e-05 5.0624038e-05 4.1829888e-05 -507.68399 0 563000 -507.68399 -507.68399 8.0890025e-09 1.0886948e-08 5.5353698e-09 7.8446899e-09 -507.68399 0 563100 -507.68399 -507.68399 -1.0735805e-08 -1.1954742e-08 -3.3519198e-09 -1.6900754e-08 -507.68399 0 563136 -507.68399 -507.68399 -3.5541694e-09 -4.9730284e-09 -3.1698106e-09 -2.5196693e-09 -507.68399 0 Loop time of 2.19618 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.682229272 -507.683988321 -507.683988321 Force two-norm initial, final = 0.711601 6.74831e-12 Force max component initial, final = 0.490536 3.92861e-12 Final line search alpha, max atom move = 1 3.92861e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.958 | 1.958 | 1.958 | 0.0 | 89.15 Neigh | 0.051078 | 0.051078 | 0.051078 | 0.0 | 2.33 Comm | 0.046097 | 0.046097 | 0.046097 | 0.0 | 2.10 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.05 Other | | 0.1396 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563136 -507.58729 -507.58729 42.377117 -555.55558 -85.321547 768.00847 -507.58729 0 563200 -507.59004 -507.59004 25.395013 4.3838152 -5.3574781 77.158703 -507.59004 0 563300 -507.59011 -507.59011 0.87083934 3.4224191 -3.2103207 2.4004196 -507.59011 0 563400 -507.59011 -507.59011 -1.443978 -0.96203303 -2.3791891 -0.99071192 -507.59011 0 563500 -507.59011 -507.59011 0.017062013 0.58069762 0.018856944 -0.54836853 -507.59011 0 563600 -507.59011 -507.59011 -0.0044894161 0.0055729526 -0.0093511702 -0.0096900308 -507.59011 0 563700 -507.59011 -507.59011 -4.1706036e-05 1.6343273e-05 -3.5294407e-05 -0.00010616698 -507.59011 0 563800 -507.59011 -507.59011 -3.2405523e-08 3.9050611e-08 -5.8025394e-08 -7.8241788e-08 -507.59011 0 563854 -507.59011 -507.59011 -1.3896539e-07 -6.9223381e-08 -1.2810864e-07 -2.1956415e-07 -507.59011 0 Loop time of 1.65017 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.587285741 -507.590112449 -507.590112449 Force two-norm initial, final = 0.78279 2.10472e-10 Force max component initial, final = 0.606564 1.73387e-10 Final line search alpha, max atom move = 1 1.73387e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4397 | 1.4397 | 1.4397 | 0.0 | 87.24 Neigh | 0.070495 | 0.070495 | 0.070495 | 0.0 | 4.27 Comm | 0.036439 | 0.036439 | 0.036439 | 0.0 | 2.21 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.05 Other | | 0.1026 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 85 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563854 -507.50143 -507.50143 22.097486 -544.78999 -103.22442 714.30686 -507.50143 0 563900 -507.50385 -507.50385 -21.156715 -3.713708 -47.24103 -12.515408 -507.50385 0 564000 -507.50391 -507.50391 6.5607982 4.270353 9.2736386 6.138403 -507.50391 0 564100 -507.50391 -507.50391 -0.2912608 0.13823663 -0.61506199 -0.39695705 -507.50391 0 564200 -507.50391 -507.50391 -0.032617007 0.1564236 -0.10932756 -0.14494706 -507.50391 0 564300 -507.50391 -507.50391 0.00015906329 0.0020992544 -0.0025107951 0.00088873062 -507.50391 0 564400 -507.50391 -507.50391 1.3737035e-06 5.0630302e-06 -4.0990799e-06 3.1571602e-06 -507.50391 0 564500 -507.50391 -507.50391 -2.0651228e-06 -1.5298984e-06 -2.6799443e-06 -1.9855257e-06 -507.50391 0 564600 -507.50391 -507.50391 8.7521199e-09 8.3238889e-09 1.2466872e-08 5.465599e-09 -507.50391 0 564662 -507.50391 -507.50391 -7.9005241e-10 -8.5346105e-10 8.4502961e-10 -2.3617258e-09 -507.50391 0 Loop time of 1.83952 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.501429631 -507.503913385 -507.503913385 Force two-norm initial, final = 0.743515 2.64022e-12 Force max component initial, final = 0.564265 1.86542e-12 Final line search alpha, max atom move = 1 1.86542e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6536 | 1.6536 | 1.6536 | 0.0 | 89.89 Neigh | 0.028564 | 0.028564 | 0.028564 | 0.0 | 1.55 Comm | 0.038087 | 0.038087 | 0.038087 | 0.0 | 2.07 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.05 Other | | 0.1181 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564662 -507.42564 -507.42564 4.305691 -472.77292 -106.87386 592.56386 -507.42564 0 564700 -507.42733 -507.42733 25.748776 65.950123 -2.620802 13.917008 -507.42733 0 564800 -507.42739 -507.42739 -1.7925038 -1.594247 -2.1384266 -1.6448379 -507.42739 0 564900 -507.42739 -507.42739 0.36582195 0.53279385 0.6619551 -0.097283111 -507.42739 0 565000 -507.42739 -507.42739 0.069458247 0.099692693 -0.20283576 0.31151781 -507.42739 0 565100 -507.42739 -507.42739 -0.032225865 -0.11647214 0.026946679 -0.0071521296 -507.42739 0 565200 -507.42739 -507.42739 0.010454712 0.0071672618 0.01139838 0.012798493 -507.42739 0 565300 -507.42739 -507.42739 0.00021256413 5.9047959e-05 0.0002576418 0.00032100262 -507.42739 0 565400 -507.42739 -507.42739 8.090953e-07 3.6071452e-07 5.9638154e-07 1.4701898e-06 -507.42739 0 565447 -507.42739 -507.42739 3.3820549e-08 -3.3917652e-07 2.4937208e-07 1.912661e-07 -507.42739 0 Loop time of 1.75534 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.425643884 -507.427388999 -507.427388999 Force two-norm initial, final = 0.629539 3.67332e-10 Force max component initial, final = 0.468183 2.68064e-10 Final line search alpha, max atom move = 1 2.68064e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5741 | 1.5741 | 1.5741 | 0.0 | 89.68 Neigh | 0.032273 | 0.032273 | 0.032273 | 0.0 | 1.84 Comm | 0.036413 | 0.036413 | 0.036413 | 0.0 | 2.07 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.05 Other | | 0.1114 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 565447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565447 -507.36202 -507.36202 21.525353 -322.79912 -94.679197 482.05437 -507.36202 0 565500 -507.36314 -507.36314 26.185443 32.489372 22.667767 23.399191 -507.36314 0 565600 -507.36317 -507.36317 1.0876158 1.68952 0.95596462 0.61736287 -507.36317 0 565700 -507.36317 -507.36317 -0.69195412 -1.8936534 -0.60951218 0.42730325 -507.36317 0 565800 -507.36317 -507.36317 0.20063106 -0.30536916 1.0891318 -0.18186947 -507.36317 0 565900 -507.36317 -507.36317 0.002527729 -0.013140191 -0.0040598483 0.024783227 -507.36317 0 566000 -507.36317 -507.36317 -2.2880246e-06 -4.9817346e-06 -3.3202593e-06 1.4379202e-06 -507.36317 0 566100 -507.36317 -507.36317 -6.1734897e-07 -8.3674179e-07 -5.5819065e-07 -4.5711447e-07 -507.36317 0 566200 -507.36317 -507.36317 -1.6211295e-09 1.0267341e-08 4.8645896e-09 -1.9995319e-08 -507.36317 0 566213 -507.36317 -507.36317 1.6924235e-09 -3.3207915e-10 3.2087307e-11 5.3772625e-09 -507.36317 0 Loop time of 1.74682 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 = -507.362017598 -507.363172694 -507.363172694 Force two-norm initial, final = 0.485912 5.93149e-12 Force max component initial, final = 0.380931 4.24903e-12 Final line search alpha, max atom move = 1 4.24903e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5381 | 1.5381 | 1.5381 | 0.0 | 88.05 Neigh | 0.061328 | 0.061328 | 0.061328 | 0.0 | 3.51 Comm | 0.037332 | 0.037332 | 0.037332 | 0.0 | 2.14 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.05 Other | | 0.109 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 566213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566213 -507.31354 -507.31354 56.026749 -144.36243 -71.750421 384.1931 -507.31354 0 566300 -507.31422 -507.31422 -6.1999533 -18.096548 -10.961466 10.458154 -507.31422 0 566400 -507.31423 -507.31423 1.1853308 3.71098 -0.49402144 0.33903377 -507.31423 0 566500 -507.31423 -507.31423 0.0044357731 0.022823149 -0.014417329 0.0049014993 -507.31423 0 566540 -507.31423 -507.31423 0.067230132 0.087221227 0.06051222 0.05395695 -507.31423 0 Loop time of 0.787673 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 = -507.313537503 -507.314234312 -507.314234312 Force two-norm initial, final = 0.346903 9.42649e-05 Force max component initial, final = 0.303644 6.89457e-05 Final line search alpha, max atom move = 1 6.89457e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67086 | 0.67086 | 0.67086 | 0.0 | 85.17 Neigh | 0.051053 | 0.051053 | 0.051053 | 0.0 | 6.48 Comm | 0.017848 | 0.017848 | 0.017848 | 0.0 | 2.27 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.05 Other | | 0.04745 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 566540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566540 -507.28215 -507.28215 75.011422 -11.170107 -42.42094 278.62531 -507.28215 0 566600 -507.28246 -507.28246 -2.3896054 -2.1357496 -3.5339947 -1.4990718 -507.28246 0 566700 -507.28247 -507.28247 0.45438385 -0.18166424 1.6579157 -0.11309989 -507.28247 0 566800 -507.28247 -507.28247 -0.0032866904 0.0023860774 -0.0019896164 -0.010256532 -507.28247 0 566898 -507.28247 -507.28247 -0.010482845 -0.0099320488 -0.010356202 -0.011160285 -507.28247 0 Loop time of 0.849164 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.282150956 -507.282474665 -507.282474665 Force two-norm initial, final = 0.233997 1.4392e-05 Force max component initial, final = 0.220242 8.82196e-06 Final line search alpha, max atom move = 1 8.82196e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7394 | 0.7394 | 0.7394 | 0.0 | 87.07 Neigh | 0.038367 | 0.038367 | 0.038367 | 0.0 | 4.52 Comm | 0.018456 | 0.018456 | 0.018456 | 0.0 | 2.17 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.05 Other | | 0.05247 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566898 -507.26772 -507.26772 53.102338 27.193913 -13.038861 145.15196 -507.26772 0 566900 -507.26772 -507.26772 2.4571349 10.698657 12.612886 -15.940138 -507.26772 0 567000 -507.26778 -507.26778 -13.48949 -13.291538 -12.297851 -14.879082 -507.26778 0 567100 -507.26778 -507.26778 0.16871078 1.4364656 -0.13117869 -0.79915455 -507.26778 0 567200 -507.26778 -507.26778 0.23463506 1.2582192 -0.93631319 0.38199921 -507.26778 0 567300 -507.26778 -507.26778 0.17326266 -0.11423195 0.20581211 0.42820783 -507.26778 0 567400 -507.26778 -507.26778 -0.0031395798 -0.0046149446 -0.0028120408 -0.0019917541 -507.26778 0 567500 -507.26778 -507.26778 -4.9868901e-06 -3.5053055e-06 -4.2710678e-06 -7.1842971e-06 -507.26778 0 567600 -507.26778 -507.26778 -4.4895539e-07 -1.6467995e-07 -7.117261e-07 -4.7046012e-07 -507.26778 0 567700 -507.26778 -507.26778 -7.6869126e-09 -1.1905026e-08 5.0821285e-10 -1.1663924e-08 -507.26778 0 567757 -507.26778 -507.26778 -2.9577799e-09 -2.9409183e-09 -6.400818e-09 4.6839673e-10 -507.26778 0 Loop time of 1.91597 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.267719388 -507.267784869 -507.267784869 Force two-norm initial, final = 0.1205 5.79943e-12 Force max component initial, final = 0.114752 5.06063e-12 Final line search alpha, max atom move = 1 5.06063e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7358 | 1.7358 | 1.7358 | 0.0 | 90.59 Neigh | 0.016932 | 0.016932 | 0.016932 | 0.0 | 0.88 Comm | 0.038784 | 0.038784 | 0.038784 | 0.0 | 2.02 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.05 Other | | 0.1232 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 567757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567757 -507.26998 -507.26998 24.499736 58.501522 13.63369 1.3639936 -507.26998 0 567800 -507.27001 -507.27001 1.6369699 1.4061012 1.7055254 1.7992831 -507.27001 0 567900 -507.27001 -507.27001 0.60243494 0.45468831 0.90284162 0.4497749 -507.27001 0 568000 -507.27001 -507.27001 0.17599007 0.30429615 0.061949188 0.16172486 -507.27001 0 568100 -507.27001 -507.27001 0.31662179 0.62322166 -0.089918599 0.4165623 -507.27001 0 568200 -507.27001 -507.27001 0.014085772 0.011123517 0.015602899 0.015530899 -507.27001 0 568300 -507.27001 -507.27001 4.6582372e-06 4.3082189e-05 -5.905377e-05 2.9946292e-05 -507.27001 0 568400 -507.27001 -507.27001 -2.174134e-10 -5.6397036e-09 3.7265274e-09 1.260936e-09 -507.27001 0 568500 -507.27001 -507.27001 -1.1395213e-08 -1.7229299e-08 -1.9041245e-08 2.0849032e-09 -507.27001 0 568527 -507.27001 -507.27001 2.2475253e-09 -1.7520144e-10 -3.7504632e-09 1.066824e-08 -507.27001 0 Loop time of 1.70659 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 = -507.269982656 -507.270006667 -507.270006667 Force two-norm initial, final = 0.0533161 9.50991e-12 Force max component initial, final = 0.0462524 8.43457e-12 Final line search alpha, max atom move = 1 8.43457e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5568 | 1.5568 | 1.5568 | 0.0 | 91.22 Neigh | 0.0050983 | 0.0050983 | 0.0050983 | 0.0 | 0.30 Comm | 0.034162 | 0.034162 | 0.034162 | 0.0 | 2.00 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.05 Other | | 0.1095 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 568527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568527 -507.29066 -507.29066 -9.8451984 88.01897 36.158494 -153.71306 -507.29066 0 568600 -507.29089 -507.29089 -0.38865814 -1.7247672 -5.4996651 6.0584578 -507.29089 0 568700 -507.29089 -507.29089 0.23588895 0.18131446 0.2871233 0.23922911 -507.29089 0 568800 -507.29089 -507.29089 -0.0037630301 -0.015922199 0.052510831 -0.047877722 -507.29089 0 568900 -507.29089 -507.29089 -0.12127646 -0.14095403 -0.15210689 -0.070768467 -507.29089 0 569000 -507.29089 -507.29089 8.6888426e-05 0.00030575745 -0.00030140929 0.00025631712 -507.29089 0 569100 -507.29089 -507.29089 1.2918697e-07 8.4587104e-08 1.2643373e-07 1.7654007e-07 -507.29089 0 569200 -507.29089 -507.29089 1.4085745e-08 4.5850571e-08 -1.6466357e-08 1.287302e-08 -507.29089 0 569228 -507.29089 -507.29089 -7.3476732e-09 -5.8086986e-09 -8.3505831e-09 -7.8837379e-09 -507.29089 0 Loop time of 1.60428 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.290659986 -507.29089033 -507.29089033 Force two-norm initial, final = 0.15764 1.06174e-11 Force max component initial, final = 0.121529 6.60168e-12 Final line search alpha, max atom move = 1 6.60168e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4506 | 1.4506 | 1.4506 | 0.0 | 90.42 Neigh | 0.016465 | 0.016465 | 0.016465 | 0.0 | 1.03 Comm | 0.032741 | 0.032741 | 0.032741 | 0.0 | 2.04 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.05 Other | | 0.1035 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569228 -507.33102 -507.33102 -8.8226107 203.46592 55.877732 -285.81148 -507.33102 0 569300 -507.33163 -507.33163 6.529065 9.300198 -7.7669563 18.053953 -507.33163 0 569400 -507.33164 -507.33164 0.61337022 0.71637031 0.53389239 0.58984794 -507.33164 0 569500 -507.33164 -507.33164 0.14395279 0.14074936 0.097522787 0.19358622 -507.33164 0 569507 -507.33164 -507.33164 -0.065634346 -0.10714751 -0.038427287 -0.051328238 -507.33164 0 Loop time of 0.670103 on 1 procs for 279 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.331021302 -507.331635131 -507.331635131 Force two-norm initial, final = 0.29951 9.97839e-05 Force max component initial, final = 0.22595 8.46922e-05 Final line search alpha, max atom move = 1 8.46922e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58519 | 0.58519 | 0.58519 | 0.0 | 87.33 Neigh | 0.028985 | 0.028985 | 0.028985 | 0.0 | 4.33 Comm | 0.014324 | 0.014324 | 0.014324 | 0.0 | 2.14 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.05 Other | | 0.04117 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569507 -507.39007 -507.39007 13.092403 361.71766 72.649416 -395.08987 -507.39007 0 569600 -507.39116 -507.39116 4.9734015 3.4172692 9.0820647 2.4208706 -507.39116 0 569700 -507.39116 -507.39116 -2.4647817 -4.9613657 -2.9795465 0.54656715 -507.39116 0 569800 -507.39117 -507.39117 0.67963479 -0.90483436 0.15564638 2.7880923 -507.39117 0 569900 -507.39117 -507.39117 -0.10353893 0.2532173 -0.67844487 0.11461077 -507.39117 0 570000 -507.39117 -507.39117 -0.046782175 -0.15573709 0.055033465 -0.039642903 -507.39117 0 570100 -507.39117 -507.39117 -0.0056252174 0.017982627 -0.0022887656 -0.032569514 -507.39117 0 570200 -507.39117 -507.39117 -0.00056464486 -0.0004029869 -0.0034688096 0.002177862 -507.39117 0 570300 -507.39117 -507.39117 -3.2975503e-06 -2.9673097e-05 2.2188723e-05 -2.4082767e-06 -507.39117 0 570400 -507.39117 -507.39117 -1.4458242e-07 -7.3459955e-09 -4.3307691e-07 6.6756317e-09 -507.39117 0 570496 -507.39117 -507.39117 -3.9323375e-11 1.4416088e-08 -1.5058747e-08 5.2468856e-10 -507.39117 0 Loop time of 2.21667 on 1 procs for 989 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.390074112 -507.391165485 -507.391165485 Force two-norm initial, final = 0.448469 1.66564e-11 Force max component initial, final = 0.312299 1.19019e-11 Final line search alpha, max atom move = 1 1.19019e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9985 | 1.9985 | 1.9985 | 0.0 | 90.16 Neigh | 0.032183 | 0.032183 | 0.032183 | 0.0 | 1.45 Comm | 0.045198 | 0.045198 | 0.045198 | 0.0 | 2.04 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.05 Other | | 0.1394 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 570496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570496 -507.46534 -507.46534 27.322679 498.03512 84.892365 -500.95945 -507.46534 0 570500 -507.46637 -507.46637 152.87582 -64.021378 754.61151 -231.96269 -507.46637 0 570600 -507.46698 -507.46698 2.0818426 -28.561293 16.993967 17.812854 -507.46698 0 570700 -507.467 -507.467 -1.0231609 -2.1072947 2.2008305 -3.1630184 -507.467 0 570800 -507.467 -507.467 -0.49903984 -0.0076116409 -2.5349636 1.0454557 -507.467 0 570900 -507.467 -507.467 0.11506311 0.14198732 0.079022832 0.12417919 -507.467 0 571000 -507.467 -507.467 -0.02870674 -0.015099601 -0.028350947 -0.042669673 -507.467 0 571100 -507.467 -507.467 -0.00032807579 -0.00040171601 -0.0004340379 -0.00014847346 -507.467 0 571200 -507.467 -507.467 -0.00015326506 -0.00038026314 -1.976222e-05 -5.9769815e-05 -507.467 0 571300 -507.467 -507.467 2.8775593e-07 2.1810726e-07 8.8409322e-08 5.5675121e-07 -507.467 0 571345 -507.467 -507.467 2.9031035e-09 7.5011903e-09 7.8825116e-09 -6.6743914e-09 -507.467 0 Loop time of 2.05543 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 = -507.465338661 -507.467002447 -507.467002447 Force two-norm initial, final = 0.586195 1.48993e-11 Force max component initial, final = 0.395923 6.22909e-12 Final line search alpha, max atom move = 1 6.22909e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8042 | 1.8042 | 1.8042 | 0.0 | 87.78 Neigh | 0.077757 | 0.077757 | 0.077757 | 0.0 | 3.78 Comm | 0.043795 | 0.043795 | 0.043795 | 0.0 | 2.13 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.06 Other | | 0.1283 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 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 : 571345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571345 -507.5543 -507.5543 1.4018403 554.0297 82.417763 -632.24194 -507.5543 0 571400 -507.55668 -507.55668 -111.80638 -131.19158 -123.57198 -80.65559 -507.55668 0 571500 -507.55673 -507.55673 4.0714156 1.9457934 3.7065624 6.5618909 -507.55673 0 571600 -507.55673 -507.55673 5.8989793 4.8823803 6.3320273 6.4825302 -507.55673 0 571700 -507.55673 -507.55673 0.12263883 0.16386882 0.02139977 0.18264791 -507.55673 0 571800 -507.55673 -507.55673 0.54960579 0.82054457 0.31160788 0.51666493 -507.55673 0 571900 -507.55673 -507.55673 -0.044673273 -0.032764759 -0.055411471 -0.04584359 -507.55673 0 572000 -507.55673 -507.55673 0.047787823 0.043502941 0.034430449 0.06543008 -507.55673 0 572100 -507.55673 -507.55673 -0.0001137783 -7.7992734e-05 -0.0001516033 -0.00011173888 -507.55673 0 572200 -507.55673 -507.55673 -5.2733364e-09 -3.1324696e-08 -7.5739798e-09 2.3078666e-08 -507.55673 0 572300 -507.55673 -507.55673 5.4970909e-09 2.4144281e-09 8.184752e-09 5.8920925e-09 -507.55673 0 572327 -507.55673 -507.55673 -3.6050815e-10 5.7492455e-10 -2.7753689e-09 1.1189199e-09 -507.55673 0 Loop time of 2.337 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.55429563 -507.556727761 -507.556727761 Force two-norm initial, final = 0.69563 4.95091e-12 Force max component initial, final = 0.499594 2.19276e-12 Final line search alpha, max atom move = 1 2.19276e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0414 | 2.0414 | 2.0414 | 0.0 | 87.35 Neigh | 0.099053 | 0.099053 | 0.099053 | 0.0 | 4.24 Comm | 0.05018 | 0.05018 | 0.05018 | 0.0 | 2.15 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.05 Other | | 0.1449 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 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 : 572327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572327 -507.65548 -507.65548 -56.999235 531.6073 60.948338 -763.55335 -507.65548 0 572400 -507.65837 -507.65837 -29.332244 -46.078304 -71.022644 29.104216 -507.65837 0 572500 -507.65847 -507.65847 -7.0274729 -18.764185 16.639093 -18.957326 -507.65847 0 572600 -507.65847 -507.65847 0.25553496 1.47457 -1.0938962 0.38593109 -507.65847 0 572700 -507.65847 -507.65847 -0.00037087634 0.0022920356 0.0074069862 -0.010811651 -507.65847 0 572800 -507.65847 -507.65847 -2.3146119e-08 -4.3952057e-07 1.922622e-07 1.7782e-07 -507.65847 0 572900 -507.65847 -507.65847 5.314873e-09 -2.8416584e-08 6.4613359e-10 4.371507e-08 -507.65847 0 573000 -507.65847 -507.65847 8.5489913e-09 9.9884517e-09 6.2193531e-09 9.4391692e-09 -507.65847 0 573088 -507.65847 -507.65847 8.9006926e-10 -3.4027012e-09 3.0940487e-09 2.9788603e-09 -507.65847 0 Loop time of 1.82837 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.655477821 -507.65847217 -507.65847217 Force two-norm initial, final = 0.767835 4.60696e-12 Force max component initial, final = 0.603226 2.68707e-12 Final line search alpha, max atom move = 1 2.68707e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6034 | 1.6034 | 1.6034 | 0.0 | 87.70 Neigh | 0.071294 | 0.071294 | 0.071294 | 0.0 | 3.90 Comm | 0.039024 | 0.039024 | 0.039024 | 0.0 | 2.13 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.05 Other | | 0.1135 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 573088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573088 -507.76263 -507.76263 -2.7266146 593.11243 66.850405 -668.14268 -507.76263 0 573100 -507.76423 -507.76423 49.306302 96.510387 73.442936 -22.034415 -507.76423 0 573200 -507.7646 -507.7646 -2.9876588 -7.1432268 -2.0283019 0.2085522 -507.7646 0 573300 -507.7646 -507.7646 0.22882894 -0.71345892 4.9376943 -3.5377486 -507.7646 0 573400 -507.7646 -507.7646 0.1032531 0.07089034 0.17616529 0.06270367 -507.7646 0 573500 -507.7646 -507.7646 0.00046725266 -0.0015528199 0.0060365743 -0.0030819964 -507.7646 0 573600 -507.7646 -507.7646 8.7204249e-07 1.3994243e-05 -2.109442e-05 9.7163038e-06 -507.7646 0 573700 -507.7646 -507.7646 5.6089103e-07 2.2333788e-06 -7.3027525e-07 1.7956949e-07 -507.7646 0 573800 -507.7646 -507.7646 -3.2497178e-09 2.9139217e-10 4.8723074e-10 -1.0527776e-08 -507.7646 0 573841 -507.7646 -507.7646 6.5090409e-09 -3.2359177e-09 5.434238e-09 1.7328802e-08 -507.7646 0 Loop time of 1.76398 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.762634049 -507.764604934 -507.764604934 Force two-norm initial, final = 0.72982 1.61825e-11 Force max component initial, final = 0.527723 1.36893e-11 Final line search alpha, max atom move = 1 1.36893e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5399 | 1.5399 | 1.5399 | 0.0 | 87.29 Neigh | 0.077749 | 0.077749 | 0.077749 | 0.0 | 4.41 Comm | 0.037581 | 0.037581 | 0.037581 | 0.0 | 2.13 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.05 Other | | 0.1077 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 573841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573841 -507.86317 -507.86317 41.897576 592.11608 83.812236 -550.23559 -507.86317 0 573900 -507.86444 -507.86444 4.014074 -4.3713538 -0.10787885 16.521455 -507.86444 0 574000 -507.86446 -507.86446 1.1570307 -2.192975 -0.51923874 6.183306 -507.86446 0 574100 -507.86446 -507.86446 2.676868 6.9689377 1.9595908 -0.89792455 -507.86446 0 574200 -507.86446 -507.86446 -0.33002243 -0.68482736 -0.48373516 0.17849523 -507.86446 0 574300 -507.86446 -507.86446 -0.025329848 -0.067498661 -0.016862168 0.0083712858 -507.86446 0 574400 -507.86446 -507.86446 -9.801315e-05 0.00096156308 -0.00019085287 -0.0010647497 -507.86446 0 574500 -507.86446 -507.86446 -7.7302809e-06 -5.4501582e-06 -1.675099e-05 -9.8969416e-07 -507.86446 0 574600 -507.86446 -507.86446 -2.9573514e-09 -7.4435667e-08 -4.2858365e-08 1.0842198e-07 -507.86446 0 574700 -507.86446 -507.86446 1.753881e-10 2.3311184e-09 9.3812354e-10 -2.7430776e-09 -507.86446 0 574742 -507.86446 -507.86446 5.5594077e-09 -3.7571778e-09 3.8474126e-09 1.6587988e-08 -507.86446 0 Loop time of 2.07913 on 1 procs for 901 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.863173137 -507.864464121 -507.864464121 Force two-norm initial, final = 0.657697 1.41328e-11 Force max component initial, final = 0.467612 1.31026e-11 Final line search alpha, max atom move = 1 1.31026e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8452 | 1.8452 | 1.8452 | 0.0 | 88.75 Neigh | 0.060868 | 0.060868 | 0.060868 | 0.0 | 2.93 Comm | 0.043674 | 0.043674 | 0.043674 | 0.0 | 2.10 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.05 Other | | 0.128 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 574742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574742 -507.95101 -507.95101 11.308521 473.47864 102.25628 -541.80935 -507.95101 0 574800 -507.95225 -507.95225 -1.8437924 -3.1604368 -3.3717992 1.0008588 -507.95225 0 574900 -507.95227 -507.95227 -0.040115956 0.077860809 -0.13828418 -0.0599245 -507.95227 0 575000 -507.95227 -507.95227 0.077908356 0.2239154 0.10500221 -0.095192537 -507.95227 0 575100 -507.95227 -507.95227 2.9080448e-05 -0.00033498621 -0.00050771758 0.00092994513 -507.95227 0 575200 -507.95227 -507.95227 1.0728665e-07 6.4729607e-08 2.9941557e-07 -4.2285224e-08 -507.95227 0 575300 -507.95227 -507.95227 -8.1622295e-09 -7.2240975e-09 -1.0577293e-08 -6.6852978e-09 -507.95227 0 575400 -507.95227 -507.95227 -4.6977171e-09 -1.0263216e-08 6.0484084e-10 -4.4347764e-09 -507.95227 0 575429 -507.95227 -507.95227 -1.8756321e-09 -1.2107975e-09 -1.8059226e-10 -4.2355066e-09 -507.95227 0 Loop time of 1.63895 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.951012648 -507.952268137 -507.952268137 Force two-norm initial, final = 0.590782 4.13053e-12 Force max component initial, final = 0.427854 3.34526e-12 Final line search alpha, max atom move = 1 3.34526e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4503 | 1.4503 | 1.4503 | 0.0 | 88.49 Neigh | 0.050323 | 0.050323 | 0.050323 | 0.0 | 3.07 Comm | 0.034491 | 0.034491 | 0.034491 | 0.0 | 2.10 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.05 Other | | 0.1028 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575429 -508.02456 -508.02456 -50.583169 293.4173 124.70228 -569.86908 -508.02456 0 575500 -508.02585 -508.02585 58.897875 32.373183 52.885785 91.434656 -508.02585 0 575600 -508.02592 -508.02592 -5.6462031 -11.070435 -6.7597093 0.89153478 -508.02592 0 575700 -508.02592 -508.02592 -1.0300635 0.93386811 -0.080731319 -3.9433273 -508.02592 0 575800 -508.02592 -508.02592 0.062024738 -0.067686265 0.12153797 0.13222251 -508.02592 0 575900 -508.02592 -508.02592 0.019118879 -0.051559879 0.16495969 -0.056043176 -508.02592 0 576000 -508.02592 -508.02592 0.0098034793 0.026674288 0.020466704 -0.017730555 -508.02592 0 576100 -508.02592 -508.02592 0.011057684 0.015508354 0.015898323 0.0017663742 -508.02592 0 576200 -508.02592 -508.02592 -2.9570384e-05 0.00017728952 -0.00022874236 -3.7258313e-05 -508.02592 0 576264 -508.02592 -508.02592 -1.663826e-08 8.4888771e-08 -2.4941694e-07 1.1461339e-07 -508.02592 0 Loop time of 2.04711 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.024557235 -508.025920008 -508.025920008 Force two-norm initial, final = 0.535144 2.29474e-10 Force max component initial, final = 0.449975 1.96918e-10 Final line search alpha, max atom move = 1 1.96918e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7423 | 1.7423 | 1.7423 | 0.0 | 85.11 Neigh | 0.1348 | 0.1348 | 0.1348 | 0.0 | 6.59 Comm | 0.046107 | 0.046107 | 0.046107 | 0.0 | 2.25 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.05 Other | | 0.1227 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 164 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576264 -508.08304 -508.08304 -96.691436 87.724903 144.99159 -522.7908 -508.08304 0 576300 -508.08401 -508.08401 -76.258496 -59.547272 -101.71949 -67.508726 -508.08401 0 576400 -508.08415 -508.08415 -2.6930594 2.7158741 -6.9251715 -3.8698808 -508.08415 0 576500 -508.08415 -508.08415 1.3775217 2.9279992 -0.048123512 1.2526893 -508.08415 0 576600 -508.08415 -508.08415 -0.23968438 0.54394441 -1.6562299 0.39323234 -508.08415 0 576700 -508.08415 -508.08415 0.20300454 0.16858876 0.2416342 0.19879067 -508.08415 0 576800 -508.08415 -508.08415 -0.0021904798 -0.027758223 -0.22909006 0.25027684 -508.08415 0 576900 -508.08415 -508.08415 0.013747047 0.034185995 0.02188987 -0.014834724 -508.08415 0 577000 -508.08415 -508.08415 0.017469958 0.025380316 0.0092627896 0.017766769 -508.08415 0 577100 -508.08415 -508.08415 2.1487846e-05 5.122736e-05 2.9692414e-05 -1.6456237e-05 -508.08415 0 577200 -508.08415 -508.08415 5.2155326e-08 -3.0118504e-08 2.4733979e-08 1.618505e-07 -508.08415 0 577300 -508.08415 -508.08415 -3.238583e-08 -3.6440197e-08 -2.1583597e-08 -3.9133696e-08 -508.08415 0 577327 -508.08415 -508.08415 1.1684155e-08 1.7482154e-08 4.01813e-09 1.3552182e-08 -508.08415 0 Loop time of 2.40631 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.083035 -508.084151384 -508.084151384 Force two-norm initial, final = 0.452533 1.85996e-11 Force max component initial, final = 0.412752 1.37999e-11 Final line search alpha, max atom move = 1 1.37999e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1344 | 2.1344 | 2.1344 | 0.0 | 88.70 Neigh | 0.072178 | 0.072178 | 0.072178 | 0.0 | 3.00 Comm | 0.0504 | 0.0504 | 0.0504 | 0.0 | 2.09 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.05 Other | | 0.1478 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 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 : 577327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577327 -508.12441 -508.12441 -114.59163 -127.22776 146.27249 -362.81964 -508.12441 0 577400 -508.1249 -508.1249 15.359005 -0.0090706045 13.339385 32.746702 -508.1249 0 577500 -508.12493 -508.12493 -4.3368605 -1.0845477 -3.4107704 -8.5152634 -508.12493 0 577600 -508.12493 -508.12493 -0.27694296 -1.3192009 0.26709635 0.2212757 -508.12493 0 577700 -508.12493 -508.12493 -0.21673391 -1.069894 -0.98045079 1.400143 -508.12493 0 577800 -508.12493 -508.12493 0.0063159078 0.0054563887 0.0079410967 0.0055502381 -508.12493 0 577900 -508.12493 -508.12493 -0.0011556065 -0.0023612496 -0.0011035688 -2.0010559e-06 -508.12493 0 578000 -508.12493 -508.12493 5.649451e-05 4.8996857e-05 0.00019087226 -7.0385584e-05 -508.12493 0 578100 -508.12493 -508.12493 -1.9678924e-08 -8.7689113e-08 -1.1552585e-07 1.4417819e-07 -508.12493 0 578179 -508.12493 -508.12493 -5.6499042e-09 -6.4015153e-09 1.5500536e-09 -1.2098251e-08 -508.12493 0 Loop time of 2.06955 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.124407405 -508.124929272 -508.124929272 Force two-norm initial, final = 0.336305 1.22203e-11 Force max component initial, final = 0.286415 9.5508e-12 Final line search alpha, max atom move = 1 9.5508e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7512 | 1.7512 | 1.7512 | 0.0 | 84.62 Neigh | 0.14781 | 0.14781 | 0.14781 | 0.0 | 7.14 Comm | 0.046622 | 0.046622 | 0.046622 | 0.0 | 2.25 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.05 Other | | 0.1227 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37198 Ave neighs/atom = 320.672 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 : 578179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578179 -508.14632 -508.14632 -126.35506 -357.01589 119.86179 -141.91109 -508.14632 0 578200 -508.14641 -508.14641 -1.7202279 -7.6415681 -0.19719344 2.678078 -508.14641 0 578300 -508.14642 -508.14642 -2.425304 -2.177254 -2.8134498 -2.2852082 -508.14642 0 578400 -508.14642 -508.14642 -0.00070172204 -0.025292884 -0.014543426 0.037731143 -508.14642 0 578473 -508.14642 -508.14642 -0.074213863 -0.074673212 -0.062346711 -0.085621665 -508.14642 0 Loop time of 0.681944 on 1 procs for 294 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 = -508.146318198 -508.146421788 -508.146421788 Force two-norm initial, final = 0.319442 0.000104864 Force max component initial, final = 0.281801 6.75798e-05 Final line search alpha, max atom move = 1 6.75798e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60398 | 0.60398 | 0.60398 | 0.0 | 88.57 Neigh | 0.021162 | 0.021162 | 0.021162 | 0.0 | 3.10 Comm | 0.014317 | 0.014317 | 0.014317 | 0.0 | 2.10 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.05 Other | | 0.04207 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578473 -508.14805 -508.14805 -119.26426 -528.85343 99.13354 71.927096 -508.14805 0 578500 -508.14814 -508.14814 -1.2409773 1.6204542 -3.4718093 -1.8715768 -508.14814 0 578600 -508.14815 -508.14815 -0.10891119 0.17960446 -1.2111815 0.70484344 -508.14815 0 578700 -508.14815 -508.14815 0.28354412 0.31184148 0.34308537 0.1957055 -508.14815 0 578800 -508.14815 -508.14815 0.0026483979 0.0032442947 -0.0090146278 0.013715527 -508.14815 0 578900 -508.14815 -508.14815 3.6778638e-06 -2.829203e-05 -6.8769742e-05 0.00010809536 -508.14815 0 579000 -508.14815 -508.14815 -1.1075993e-07 -1.5048386e-07 -5.2213204e-08 -1.2958272e-07 -508.14815 0 579035 -508.14815 -508.14815 2.0443163e-08 4.1004179e-08 6.6552891e-10 1.9659782e-08 -508.14815 0 Loop time of 1.25586 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.148054619 -508.148146824 -508.148146824 Force two-norm initial, final = 0.429323 3.81288e-11 Force max component initial, final = 0.417401 3.23682e-11 Final line search alpha, max atom move = 1 3.23682e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1459 | 1.1459 | 1.1459 | 0.0 | 91.24 Neigh | 0.0044422 | 0.0044422 | 0.0044422 | 0.0 | 0.35 Comm | 0.025038 | 0.025038 | 0.025038 | 0.0 | 1.99 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.06 Other | | 0.07966 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579035 -508.12983 -508.12983 -101.63688 -603.9701 90.671589 208.38787 -508.12983 0 579100 -508.13007 -508.13007 1.1786185 3.8725917 -1.0909078 0.75417164 -508.13007 0 579200 -508.13007 -508.13007 0.17010055 0.19263817 0.0066924967 0.31097099 -508.13007 0 579300 -508.13007 -508.13007 -0.00055769961 -0.094234016 -0.0073382677 0.099899185 -508.13007 0 579400 -508.13007 -508.13007 -0.029546444 -0.0088027087 -0.051461393 -0.028375231 -508.13007 0 579500 -508.13007 -508.13007 -3.7952472e-05 -9.7036031e-05 9.2262972e-05 -0.00010908436 -508.13007 0 579600 -508.13007 -508.13007 4.4301207e-09 1.0422673e-08 5.3363282e-08 -5.0495593e-08 -508.13007 0 579649 -508.13007 -508.13007 -3.9557065e-09 4.0729071e-08 -2.4667882e-08 -2.7928309e-08 -508.13007 0 Loop time of 1.40776 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.129826033 -508.130066417 -508.130066417 Force two-norm initial, final = 0.51239 4.41689e-11 Force max component initial, final = 0.476659 3.2151e-11 Final line search alpha, max atom move = 1 3.2151e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2684 | 1.2684 | 1.2684 | 0.0 | 90.10 Neigh | 0.019966 | 0.019966 | 0.019966 | 0.0 | 1.42 Comm | 0.028675 | 0.028675 | 0.028675 | 0.0 | 2.04 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.05 Other | | 0.08985 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37426 ave 37426 max 37426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37426 Ave neighs/atom = 322.638 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579649 -508.09129 -508.09129 -100.7703 -641.33355 88.381556 250.64109 -508.09129 0 579700 -508.09157 -508.09157 12.422582 15.671661 21.704203 -0.10811768 -508.09157 0 579800 -508.09158 -508.09158 0.40275901 0.49192024 0.066176542 0.65018024 -508.09158 0 579900 -508.09158 -508.09158 -0.38314302 -0.30750672 -0.063743001 -0.77817935 -508.09158 0 580000 -508.09158 -508.09158 0.082458086 0.1168389 0.15508151 -0.024546149 -508.09158 0 580100 -508.09158 -508.09158 5.9390808e-05 0.00060040541 -0.00071246276 0.00029022978 -508.09158 0 580200 -508.09158 -508.09158 1.1171832e-05 1.3101092e-05 1.1714081e-05 8.7003226e-06 -508.09158 0 580300 -508.09158 -508.09158 7.4082335e-09 8.8887568e-09 4.4641231e-09 8.8718206e-09 -508.09158 0 580398 -508.09158 -508.09158 -2.8883463e-09 -5.0755292e-09 -1.3872962e-09 -2.2022136e-09 -508.09158 0 Loop time of 1.72817 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.091286574 -508.091577898 -508.091577898 Force two-norm initial, final = 0.551578 4.84209e-12 Force max component initial, final = 0.506128 4.00646e-12 Final line search alpha, max atom move = 1 4.00646e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5642 | 1.5642 | 1.5642 | 0.0 | 90.51 Neigh | 0.017045 | 0.017045 | 0.017045 | 0.0 | 0.99 Comm | 0.035125 | 0.035125 | 0.035125 | 0.0 | 2.03 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.05 Other | | 0.1107 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 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 : 580398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580398 -508.03198 -508.03198 -86.667172 -642.34909 100.82821 281.51937 -508.03198 0 580400 -508.03208 -508.03208 -42.585398 -41.42585 -17.500544 -68.8298 -508.03208 0 580500 -508.03232 -508.03232 3.2326354 1.1790385 9.0367512 -0.51788351 -508.03232 0 580600 -508.03232 -508.03232 -0.75277896 -0.90793909 -1.2193143 -0.13108345 -508.03232 0 580700 -508.03232 -508.03232 0.14972913 0.17357612 -0.088799726 0.36441099 -508.03232 0 580800 -508.03232 -508.03232 0.0058581426 0.065686761 0.038772749 -0.086885082 -508.03232 0 580900 -508.03232 -508.03232 0.00043267396 0.00046119431 0.0003700827 0.00046674486 -508.03232 0 581000 -508.03232 -508.03232 4.608462e-08 1.3665128e-07 3.0534354e-07 -3.0374096e-07 -508.03232 0 581100 -508.03232 -508.03232 -1.1382603e-08 -1.6556998e-08 -1.8147097e-08 5.562881e-10 -508.03232 0 581200 -508.03232 -508.03232 5.2542299e-09 -3.3045059e-09 4.5935368e-09 1.4473659e-08 -508.03232 0 581231 -508.03232 -508.03232 2.0702676e-09 1.6951441e-09 2.1931178e-09 2.3225409e-09 -508.03232 0 Loop time of 1.92465 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.031984895 -508.032316598 -508.032316598 Force two-norm initial, final = 0.563572 3.58604e-12 Force max component initial, final = 0.506909 1.83254e-12 Final line search alpha, max atom move = 1 1.83254e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7352 | 1.7352 | 1.7352 | 0.0 | 90.16 Neigh | 0.02594 | 0.02594 | 0.02594 | 0.0 | 1.35 Comm | 0.039327 | 0.039327 | 0.039327 | 0.0 | 2.04 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.05 Other | | 0.123 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 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 : 581231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581231 -507.95496 -507.95496 -4.6188492 -549.56537 127.23467 408.47415 -507.95496 0 581300 -507.95558 -507.95558 -0.44254931 -30.434721 23.778944 5.3281283 -507.95558 0 581400 -507.95558 -507.95558 -1.2425287 0.98747989 -3.0092226 -1.7058434 -507.95558 0 581500 -507.95558 -507.95558 -1.5907831 -2.2816669 -1.1887017 -1.3019806 -507.95558 0 581600 -507.95559 -507.95559 0.2067127 0.13441329 0.083967333 0.40175748 -507.95559 0 581700 -507.95559 -507.95559 -0.0007032095 -0.0048550443 -0.0023491021 0.0050945178 -507.95559 0 581800 -507.95559 -507.95559 -0.0004528378 -0.00091007425 0.00052834434 -0.00097678351 -507.95559 0 581900 -507.95559 -507.95559 3.4350392e-05 1.5080414e-05 6.928689e-05 1.8683872e-05 -507.95559 0 582000 -507.95559 -507.95559 -4.7091971e-07 4.9172521e-09 -1.0327441e-06 -3.8493231e-07 -507.95559 0 582100 -507.95559 -507.95559 -5.7705928e-09 -4.6517279e-09 -8.1779632e-09 -4.4820875e-09 -507.95559 0 582127 -507.95559 -507.95559 1.6474424e-09 5.8011004e-09 -4.185222e-11 -8.1692092e-10 -507.95559 0 Loop time of 2.08401 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.954956786 -507.95558534 -507.95558534 Force two-norm initial, final = 0.559529 4.84862e-12 Force max component initial, final = 0.433675 4.57901e-12 Final line search alpha, max atom move = 1 4.57901e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8689 | 1.8689 | 1.8689 | 0.0 | 89.68 Neigh | 0.038323 | 0.038323 | 0.038323 | 0.0 | 1.84 Comm | 0.04305 | 0.04305 | 0.04305 | 0.0 | 2.07 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.05 Other | | 0.1323 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37454 ave 37454 max 37454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37454 Ave neighs/atom = 322.879 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582127 -507.8703 -507.8703 156.2882 -330.76399 150.05935 649.56925 -507.8703 0 582200 -507.87185 -507.87185 -46.921679 -53.972333 -45.117863 -41.674841 -507.87185 0 582300 -507.87187 -507.87187 -0.71998509 -1.0292979 0.66831339 -1.7989708 -507.87187 0 582400 -507.87187 -507.87187 0.0019211498 -0.020546288 0.023348448 0.0029612898 -507.87187 0 582500 -507.87187 -507.87187 0.00014087518 -0.0046180411 -0.0040659845 0.0091066511 -507.87187 0 582600 -507.87187 -507.87187 -6.2866214e-09 6.207114e-08 -9.5240137e-08 1.4309132e-08 -507.87187 0 582700 -507.87187 -507.87187 -1.0516799e-09 2.0321304e-08 -1.304387e-08 -1.0432474e-08 -507.87187 0 582758 -507.87187 -507.87187 -2.5600305e-09 2.9703909e-10 -4.8231999e-09 -3.1539307e-09 -507.87187 0 Loop time of 1.47176 on 1 procs for 631 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.870303018 -507.871873091 -507.871873091 Force two-norm initial, final = 0.611021 5.26061e-12 Force max component initial, final = 0.512603 3.8065e-12 Final line search alpha, max atom move = 1 3.8065e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2932 | 1.2932 | 1.2932 | 0.0 | 87.87 Neigh | 0.05515 | 0.05515 | 0.05515 | 0.0 | 3.75 Comm | 0.031482 | 0.031482 | 0.031482 | 0.0 | 2.14 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.05 Other | | 0.09101 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582758 -507.79217 -507.79217 235.70251 -171.28408 143.53193 734.85967 -507.79217 0 582800 -507.7941 -507.7941 -11.22197 -3.6330369 -17.297179 -12.735693 -507.7941 0 582900 -507.79415 -507.79415 -1.1907241 2.9592672 -2.1058586 -4.425581 -507.79415 0 583000 -507.79416 -507.79416 -0.21380038 -3.1163254 0.84909625 1.625828 -507.79416 0 583100 -507.79416 -507.79416 1.9953161 1.8204011 0.90461706 3.2609301 -507.79416 0 583200 -507.79416 -507.79416 0.027403923 0.030312111 0.026848795 0.025050862 -507.79416 0 583300 -507.79416 -507.79416 0.00075476784 0.00042410107 0.0054925666 -0.0036523641 -507.79416 0 583400 -507.79416 -507.79416 1.1234332e-06 6.7081714e-06 -5.347423e-07 -2.8031295e-06 -507.79416 0 583500 -507.79416 -507.79416 -6.6121767e-07 -7.8388525e-07 -6.302532e-07 -5.6951454e-07 -507.79416 0 583590 -507.79416 -507.79416 5.4351422e-09 8.1223074e-09 2.8295166e-09 5.3536025e-09 -507.79416 0 Loop time of 1.9208 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.79217388 -507.794157735 -507.794157735 Force two-norm initial, final = 0.634528 1.37213e-11 Force max component initial, final = 0.579999 6.41255e-12 Final line search alpha, max atom move = 1 6.41255e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7081 | 1.7081 | 1.7081 | 0.0 | 88.93 Neigh | 0.051044 | 0.051044 | 0.051044 | 0.0 | 2.66 Comm | 0.040232 | 0.040232 | 0.040232 | 0.0 | 2.09 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.05 Other | | 0.1202 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583590 -507.72715 -507.72715 225.17588 -79.486999 122.14624 632.86839 -507.72715 0 583600 -507.7283 -507.7283 -52.406497 -95.493977 -68.068775 6.3432624 -507.7283 0 583700 -507.7286 -507.7286 2.6037962 6.3109755 -1.0080847 2.5084979 -507.7286 0 583800 -507.7286 -507.7286 3.2022753 2.626631 4.8954927 2.0847022 -507.7286 0 583900 -507.7286 -507.7286 -0.44701673 -0.66637248 -1.0467397 0.37206196 -507.7286 0 584000 -507.7286 -507.7286 -0.035684608 0.026874104 -0.018713024 -0.1152149 -507.7286 0 584100 -507.7286 -507.7286 -0.00050836789 -0.00034800637 -0.00064882235 -0.00052827493 -507.7286 0 584143 -507.7286 -507.7286 3.1138085e-06 -2.5567828e-06 -7.219844e-06 1.9118052e-05 -507.7286 0 Loop time of 1.30961 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.727154551 -507.728602922 -507.728602922 Force two-norm initial, final = 0.535795 5.68294e-08 Force max component initial, final = 0.499613 1.50927e-08 Final line search alpha, max atom move = 1 1.50927e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1527 | 1.1527 | 1.1527 | 0.0 | 88.01 Neigh | 0.045531 | 0.045531 | 0.045531 | 0.0 | 3.48 Comm | 0.028074 | 0.028074 | 0.028074 | 0.0 | 2.14 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.05 Other | | 0.08252 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37418 ave 37418 max 37418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37418 Ave neighs/atom = 322.569 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584143 -507.67809 -507.67809 204.51121 23.643146 95.865001 494.02547 -507.67809 0 584200 -507.67891 -507.67891 0.68595287 6.8413859 -2.2622143 -2.521313 -507.67891 0 584300 -507.67894 -507.67894 -1.4704973 -5.8149151 1.949948 -0.54652463 -507.67894 0 584400 -507.67894 -507.67894 3.2020519 2.186586 5.1964354 2.2231342 -507.67894 0 584500 -507.67894 -507.67894 -1.3015782 -0.63410219 -0.48424893 -2.7863834 -507.67894 0 584600 -507.67894 -507.67894 0.017056073 0.16280926 0.15153825 -0.26317929 -507.67894 0 584700 -507.67894 -507.67894 0.10586989 0.15947729 0.16822253 -0.010090142 -507.67894 0 584800 -507.67894 -507.67894 0.013775042 0.0026804138 -0.00091426274 0.039558975 -507.67894 0 584900 -507.67894 -507.67894 -9.6043627e-06 -0.00052714292 -0.00040885165 0.00090718149 -507.67894 0 585000 -507.67894 -507.67894 5.1023992e-08 6.4912506e-08 4.6571128e-08 4.1588342e-08 -507.67894 0 585100 -507.67894 -507.67894 5.1954683e-09 7.8279881e-09 3.7812106e-09 3.9772063e-09 -507.67894 0 585169 -507.67894 -507.67894 6.8654599e-09 6.9965494e-09 2.7594894e-09 1.0840341e-08 -507.67894 0 Loop time of 2.36219 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.678089599 -507.678941631 -507.678941631 Force two-norm initial, final = 0.413945 1.05596e-11 Force max component initial, final = 0.390092 8.56001e-12 Final line search alpha, max atom move = 1 8.56001e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.121 | 2.121 | 2.121 | 0.0 | 89.79 Neigh | 0.039802 | 0.039802 | 0.039802 | 0.0 | 1.68 Comm | 0.048709 | 0.048709 | 0.048709 | 0.0 | 2.06 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.05 Other | | 0.1512 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585169 -507.64683 -507.64683 131.34697 31.820476 55.28226 306.93816 -507.64683 0 585200 -507.6471 -507.6471 -0.3665566 -3.794493 -0.81081326 3.5056365 -507.6471 0 585300 -507.64713 -507.64713 0.49732055 0.59729187 0.49619744 0.39847234 -507.64713 0 585400 -507.64713 -507.64713 -0.002940064 -0.022962158 0.0099219255 0.0042200403 -507.64713 0 585500 -507.64713 -507.64713 -4.8844457e-07 -2.940715e-06 -2.8958684e-06 4.3712497e-06 -507.64713 0 585600 -507.64713 -507.64713 6.8349088e-10 2.357488e-08 -1.4900246e-08 -6.6241611e-09 -507.64713 0 Loop time of 1.03379 on 1 procs for 431 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.646834522 -507.647133247 -507.647133247 Force two-norm initial, final = 0.255478 2.74016e-11 Force max component initial, final = 0.242414 1.86211e-11 Final line search alpha, max atom move = 1 1.86211e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91042 | 0.91042 | 0.91042 | 0.0 | 88.07 Neigh | 0.035281 | 0.035281 | 0.035281 | 0.0 | 3.41 Comm | 0.022332 | 0.022332 | 0.022332 | 0.0 | 2.16 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.05 Other | | 0.0651 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 585600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585600 -507.63306 -507.63306 30.001813 -8.1807543 5.1495652 93.036629 -507.63306 0 585700 -507.63309 -507.63309 -0.5442525 -1.4118022 3.7764349 -3.9973902 -507.63309 0 585800 -507.63309 -507.63309 -0.0070734582 -0.01393965 -0.017170633 0.0098899084 -507.63309 0 585900 -507.63309 -507.63309 0.00060750508 0.0008195859 0.00072560892 0.00027732041 -507.63309 0 586000 -507.63309 -507.63309 -1.1762192e-06 1.2746005e-05 -1.6440483e-05 1.6582048e-07 -507.63309 0 586100 -507.63309 -507.63309 -6.1873975e-09 5.243242e-09 -3.0209269e-08 6.4038348e-09 -507.63309 0 586122 -507.63309 -507.63309 7.5949053e-09 2.139852e-09 9.0719744e-09 1.157289e-08 -507.63309 0 Loop time of 1.18863 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.633060948 -507.633088825 -507.633088825 Force two-norm initial, final = 0.0758836 1.37754e-11 Force max component initial, final = 0.0734883 9.1412e-12 Final line search alpha, max atom move = 1 9.1412e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0832 | 1.0832 | 1.0832 | 0.0 | 91.13 Neigh | 0.0033958 | 0.0033958 | 0.0033958 | 0.0 | 0.29 Comm | 0.024016 | 0.024016 | 0.024016 | 0.0 | 2.02 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.05 Other | | 0.07733 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 586122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586122 -507.63727 -507.63727 -76.221789 -47.949901 -49.50167 -131.2138 -507.63727 0 586200 -507.63744 -507.63744 2.619519 2.7875983 -0.26083279 5.3317914 -507.63744 0 586300 -507.63744 -507.63744 2.0809896 2.3365708 0.95094139 2.9554567 -507.63744 0 586400 -507.63744 -507.63744 1.3252195 1.7999769 1.8658084 0.30987317 -507.63744 0 586500 -507.63744 -507.63744 -0.4474154 -0.20044134 -0.36822367 -0.77358118 -507.63744 0 586600 -507.63744 -507.63744 -0.002705425 -0.044388842 0.024107117 0.012165451 -507.63744 0 586700 -507.63744 -507.63744 -0.0020635902 -0.0075778781 -0.0020145579 0.0034016653 -507.63744 0 586742 -507.63744 -507.63744 -0.032837367 -0.030946279 -0.04573125 -0.021834571 -507.63744 0 Loop time of 1.39776 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.637269893 -507.637439132 -507.637439132 Force two-norm initial, final = 0.13001 4.72487e-05 Force max component initial, final = 0.103647 3.61207e-05 Final line search alpha, max atom move = 1 3.61207e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2529 | 1.2529 | 1.2529 | 0.0 | 89.64 Neigh | 0.026252 | 0.026252 | 0.026252 | 0.0 | 1.88 Comm | 0.028973 | 0.028973 | 0.028973 | 0.0 | 2.07 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.05 Other | | 0.08874 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 586742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586742 -507.66071 -507.66071 -153.56197 -25.630727 -100.62935 -334.42585 -507.66071 0 586800 -507.66137 -507.66137 -7.1735039 -9.0843718 -6.4580469 -5.9780929 -507.66137 0 586900 -507.66138 -507.66138 0.34514293 1.436948 1.5984411 -1.9999604 -507.66138 0 587000 -507.66138 -507.66138 0.024231126 -0.52734152 1.2421451 -0.64211016 -507.66138 0 587100 -507.66138 -507.66138 0.3595411 0.46871964 0.35313673 0.25676692 -507.66138 0 587200 -507.66138 -507.66138 0.011000798 -0.0060536317 -0.044181517 0.083237543 -507.66138 0 587300 -507.66138 -507.66138 1.0403506e-06 1.9157418e-05 -1.0050414e-05 -5.9859526e-06 -507.66138 0 587400 -507.66138 -507.66138 3.2659437e-07 -9.2791085e-07 1.6288435e-06 2.7885046e-07 -507.66138 0 587500 -507.66138 -507.66138 8.3510231e-09 7.9465003e-08 -4.4726578e-08 -9.6853554e-09 -507.66138 0 587575 -507.66138 -507.66138 -1.5809873e-09 -4.7368208e-09 -1.3165442e-09 1.3104031e-09 -507.66138 0 Loop time of 1.84801 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.660713282 -507.661380034 -507.661380034 Force two-norm initial, final = 0.296106 6.36958e-12 Force max component initial, final = 0.264143 3.74074e-12 Final line search alpha, max atom move = 1 3.74074e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6601 | 1.6601 | 1.6601 | 0.0 | 89.83 Neigh | 0.032182 | 0.032182 | 0.032182 | 0.0 | 1.74 Comm | 0.038045 | 0.038045 | 0.038045 | 0.0 | 2.06 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.05 Other | | 0.1166 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 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 : 587575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587575 -507.70288 -507.70288 -175.45939 95.738322 -138.7487 -483.36778 -507.70288 0 587600 -507.704 -507.704 -68.674148 -60.450989 -65.017024 -80.554429 -507.704 0 587700 -507.70414 -507.70414 15.776769 26.937795 19.686353 0.70615716 -507.70414 0 587800 -507.70416 -507.70416 3.0772354 7.7622632 5.375065 -3.9056221 -507.70416 0 587900 -507.70416 -507.70416 -2.3815597 -3.8645191 -3.0361634 -0.2439966 -507.70416 0 588000 -507.70416 -507.70416 -0.20712663 -0.30386927 -0.21833154 -0.09917908 -507.70416 0 588100 -507.70416 -507.70416 -0.1387343 0.019229065 0.22998034 -0.66541229 -507.70416 0 588200 -507.70416 -507.70416 0.020949055 0.0043209406 -0.002658094 0.061184318 -507.70416 0 588300 -507.70416 -507.70416 -0.00015383299 -0.0013476209 -0.00012642173 0.0010125436 -507.70416 0 588400 -507.70416 -507.70416 -3.2686212e-06 -4.5722043e-06 -4.3688348e-06 -8.6482463e-07 -507.70416 0 588500 -507.70416 -507.70416 4.2887775e-08 3.3906322e-08 4.2761011e-08 5.1995992e-08 -507.70416 0 588542 -507.70416 -507.70416 1.3304081e-08 -6.5709453e-10 3.1284358e-08 9.2849794e-09 -507.70416 0 Loop time of 2.4279 on 1 procs for 967 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.702875018 -507.704158467 -507.704158467 Force two-norm initial, final = 0.42919 3.07707e-11 Force max component initial, final = 0.381713 2.47006e-11 Final line search alpha, max atom move = 1 2.47006e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9661 | 1.9661 | 1.9661 | 0.0 | 80.98 Neigh | 0.25959 | 0.25959 | 0.25959 | 0.0 | 10.69 Comm | 0.059684 | 0.059684 | 0.059684 | 0.0 | 2.46 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.05 Other | | 0.1412 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 306 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588542 -507.76157 -507.76157 -184.71288 207.36043 -170.89057 -590.60851 -507.76157 0 588600 -507.76331 -507.76331 -11.99835 45.045668 2.3812181 -83.421937 -507.76331 0 588700 -507.76344 -507.76344 -0.35319383 -9.3320662 12.992327 -4.719842 -507.76344 0 588800 -507.76344 -507.76344 -1.8974827 -3.0151439 -0.44512067 -2.2321835 -507.76344 0 588900 -507.76344 -507.76344 -0.16405492 -1.3764527 3.0163157 -2.1320278 -507.76344 0 589000 -507.76344 -507.76344 0.30719645 0.40592411 0.36785132 0.14781391 -507.76344 0 589100 -507.76344 -507.76344 -0.005399641 0.038222157 -0.063589909 0.0091688286 -507.76344 0 589200 -507.76344 -507.76344 -0.00047269119 -0.0083226274 0.0047475988 0.002156955 -507.76344 0 589300 -507.76344 -507.76344 -5.1182856e-05 0.0011048917 0.00047626598 -0.0017347063 -507.76344 0 589400 -507.76344 -507.76344 2.0789294e-07 1.7920748e-06 -1.249451e-06 8.1055027e-08 -507.76344 0 589500 -507.76344 -507.76344 -1.2675288e-09 -1.5864283e-09 3.5757175e-09 -5.7918755e-09 -507.76344 0 589600 -507.76344 -507.76344 8.8522771e-10 4.1254291e-10 7.4792071e-10 1.4952195e-09 -507.76344 0 589700 -507.76344 -507.76344 -8.2660655e-09 -1.0405967e-08 -1.3468476e-08 -9.2375308e-10 -507.76344 0 589747 -507.76344 -507.76344 -1.6538141e-09 6.2486274e-10 -1.5237937e-09 -4.0625113e-09 -507.76344 0 Loop time of 2.82614 on 1 procs for 1205 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.761573522 -507.763444134 -507.763444134 Force two-norm initial, final = 0.540981 3.71778e-12 Force max component initial, final = 0.466293 3.20743e-12 Final line search alpha, max atom move = 1 3.20743e-12 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4922 | 2.4922 | 2.4922 | 0.0 | 88.18 Neigh | 0.091097 | 0.091097 | 0.091097 | 0.0 | 3.22 Comm | 0.060594 | 0.060594 | 0.060594 | 0.0 | 2.14 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.01 Modify | 0.0015101 | 0.0015101 | 0.0015101 | 0.0 | 0.05 Other | | 0.1804 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 106 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 : 589747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589747 -507.83223 -507.83223 -109.12636 386.85489 -185.32997 -528.904 -507.83223 0 589800 -507.83364 -507.83364 7.7121393 -4.7448882 19.969057 7.9122495 -507.83364 0 589900 -507.83368 -507.83368 2.0007401 -3.9410812 2.5854509 7.3578507 -507.83368 0 590000 -507.83368 -507.83368 -0.52263059 -0.0092618809 -4.2533883 2.6947584 -507.83368 0 590100 -507.83368 -507.83368 1.411956 4.7934932 -0.55468712 -0.0029381603 -507.83368 0 590200 -507.83368 -507.83368 -0.00089341723 -0.0013299455 0.00094501906 -0.0022953252 -507.83368 0 590300 -507.83368 -507.83368 -4.4262935e-05 -9.8585018e-05 -2.3558905e-05 -1.0644881e-05 -507.83368 0 590400 -507.83368 -507.83368 -3.285459e-06 -2.6184183e-06 -1.9201846e-06 -5.317774e-06 -507.83368 0 590500 -507.83368 -507.83368 -7.2217027e-07 1.4718108e-06 -2.7844895e-06 -8.538321e-07 -507.83368 0 590600 -507.83368 -507.83368 -2.7434682e-08 -3.7775214e-08 -3.9910616e-08 -4.6182168e-09 -507.83368 0 590612 -507.83368 -507.83368 -9.8403194e-09 -5.1415246e-08 1.565266e-08 6.2416271e-09 -507.83368 0 Loop time of 1.9638 on 1 procs for 865 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 = -507.832225816 -507.833677781 -507.833677781 Force two-norm initial, final = 0.560163 4.34379e-11 Force max component initial, final = 0.417471 4.05687e-11 Final line search alpha, max atom move = 1 4.05687e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.735 | 1.735 | 1.735 | 0.0 | 88.35 Neigh | 0.061148 | 0.061148 | 0.061148 | 0.0 | 3.11 Comm | 0.043095 | 0.043095 | 0.043095 | 0.0 | 2.19 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.05 Other | | 0.1232 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 71 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590612 -507.90165 -507.90165 52.000542 629.15711 -160.85452 -312.30096 -507.90165 0 590700 -507.9022 -507.9022 -7.6400862 -11.448745 2.6030338 -14.074547 -507.9022 0 590800 -507.9022 -507.9022 -0.2341828 3.3581985 -1.0727204 -2.9880265 -507.9022 0 590900 -507.9022 -507.9022 -2.3444087 -0.87211535 -1.9594149 -4.2016958 -507.9022 0 591000 -507.9022 -507.9022 -0.098236064 -0.46320595 0.56257377 -0.39407601 -507.9022 0 591100 -507.9022 -507.9022 -0.0059270758 -0.019403456 0.0080366626 -0.0064144339 -507.9022 0 591200 -507.9022 -507.9022 0.0021702739 0.0061948404 -0.00079350132 0.0011094826 -507.9022 0 591300 -507.9022 -507.9022 0.00043963715 0.00062640145 0.00021633042 0.00047617956 -507.9022 0 591377 -507.9022 -507.9022 -6.3066047e-06 -5.4936353e-06 -6.2036532e-06 -7.2225256e-06 -507.9022 0 Loop time of 1.69308 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.901646343 -507.902198884 -507.902198884 Force two-norm initial, final = 0.576172 8.71065e-09 Force max component initial, final = 0.496519 5.70066e-09 Final line search alpha, max atom move = 1 5.70066e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5241 | 1.5241 | 1.5241 | 0.0 | 90.02 Neigh | 0.024412 | 0.024412 | 0.024412 | 0.0 | 1.44 Comm | 0.035343 | 0.035343 | 0.035343 | 0.0 | 2.09 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.05 Other | | 0.1081 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 591377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591377 -507.95909 -507.95909 121.97755 710.83875 -120.76705 -224.13905 -507.95909 0 591400 -507.95939 -507.95939 6.6746227 -0.17087008 8.6160247 11.578714 -507.95939 0 591500 -507.95941 -507.95941 1.9358941 1.2446828 -1.0151325 5.5781319 -507.95941 0 591600 -507.95941 -507.95941 -2.2442271 -1.3990494 -1.3462886 -3.9873432 -507.95941 0 591700 -507.95941 -507.95941 0.96241615 1.4393334 1.3525416 0.095373378 -507.95941 0 591800 -507.95941 -507.95941 0.0086598184 0.028912318 0.0042703869 -0.0072032501 -507.95941 0 591900 -507.95941 -507.95941 0.00019462237 0.00030210353 0.0007437389 -0.00046197533 -507.95941 0 591932 -507.95941 -507.95941 0.00046622184 9.5557268e-05 0.0005441563 0.00075895194 -507.95941 0 Loop time of 1.2603 on 1 procs for 555 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.959091852 -507.959412577 -507.959412577 Force two-norm initial, final = 0.598917 8.62122e-07 Force max component initial, final = 0.560965 5.99034e-07 Final line search alpha, max atom move = 1 5.99034e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1074 | 1.1074 | 1.1074 | 0.0 | 87.87 Neigh | 0.045919 | 0.045919 | 0.045919 | 0.0 | 3.64 Comm | 0.027305 | 0.027305 | 0.027305 | 0.0 | 2.17 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.05 Other | | 0.07882 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 591932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591932 -508.00183 -508.00183 129.34157 684.82172 -88.983959 -207.81304 -508.00183 0 592000 -508.00211 -508.00211 -33.433576 -42.692658 -8.2361178 -49.371954 -508.00211 0 592100 -508.00212 -508.00212 -0.49116751 -0.16545186 -0.62978518 -0.6782655 -508.00212 0 592200 -508.00212 -508.00212 0.023306253 -0.036295268 0.053138767 0.05307526 -508.00212 0 592300 -508.00212 -508.00212 3.8558283e-05 0.0001541565 -0.0001166498 7.8168156e-05 -508.00212 0 592400 -508.00212 -508.00212 -3.2150638e-07 -3.6112304e-07 -2.2827742e-07 -3.7511869e-07 -508.00212 0 592487 -508.00212 -508.00212 -3.8048167e-09 -2.2675101e-09 -6.4691289e-09 -2.6778109e-09 -508.00212 0 Loop time of 1.25826 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.001830031 -508.002121631 -508.002121631 Force two-norm initial, final = 0.571798 8.21076e-12 Force max component initial, final = 0.540446 5.10605e-12 Final line search alpha, max atom move = 1 5.10605e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1254 | 1.1254 | 1.1254 | 0.0 | 89.44 Neigh | 0.023954 | 0.023954 | 0.023954 | 0.0 | 1.90 Comm | 0.026554 | 0.026554 | 0.026554 | 0.0 | 2.11 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.06 Other | | 0.08156 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592487 -508.0299 -508.0299 123.90182 610.98823 -69.176872 -170.10589 -508.0299 0 592500 -508.0301 -508.0301 37.803336 80.623063 -3.3231125 36.110057 -508.0301 0 592600 -508.03013 -508.03013 -1.755969 -3.5073836 0.64277385 -2.4032973 -508.03013 0 592700 -508.03013 -508.03013 -1.9124194 -2.0239655 -3.8613714 0.1480788 -508.03013 0 592800 -508.03013 -508.03013 -0.13610869 -0.2314294 0.54488744 -0.7217841 -508.03013 0 592900 -508.03013 -508.03013 0.054193706 -0.23544505 0.024981686 0.37304448 -508.03013 0 593000 -508.03013 -508.03013 0.00071777966 0.0013793843 -4.7060236e-05 0.00082101493 -508.03013 0 593100 -508.03013 -508.03013 2.244833e-07 1.2839486e-07 3.4921055e-07 1.9584449e-07 -508.03013 0 593200 -508.03013 -508.03013 -3.3427789e-09 -2.724206e-09 -8.9362866e-09 1.6321559e-09 -508.03013 0 593300 -508.03013 -508.03013 -8.8627538e-09 -6.5877259e-09 -1.3019393e-08 -6.981143e-09 -508.03013 0 593302 -508.03013 -508.03013 -6.2259146e-10 -7.8649062e-09 3.2886884e-09 2.7084434e-09 -508.03013 0 Loop time of 1.77721 on 1 procs for 815 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.029904327 -508.030128504 -508.030128504 Force two-norm initial, final = 0.505739 7.82236e-12 Force max component initial, final = 0.48219 6.20551e-12 Final line search alpha, max atom move = 1 6.20551e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6032 | 1.6032 | 1.6032 | 0.0 | 90.21 Neigh | 0.022134 | 0.022134 | 0.022134 | 0.0 | 1.25 Comm | 0.036498 | 0.036498 | 0.036498 | 0.0 | 2.05 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.05 Other | | 0.1142 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593302 -508.04313 -508.04313 120.88179 485.87882 -59.557709 -63.675731 -508.04313 0 593400 -508.0432 -508.0432 5.6038343 5.1391135 5.8263272 5.8460623 -508.0432 0 593500 -508.0432 -508.0432 -1.8452947 -0.76127654 -1.2967305 -3.4778769 -508.0432 0 593600 -508.0432 -508.0432 0.031994462 -0.82349372 -0.46048123 1.3799583 -508.0432 0 593700 -508.0432 -508.0432 0.23290526 0.34604336 0.17165926 0.18101317 -508.0432 0 593800 -508.0432 -508.0432 0.0098056683 0.0063223227 0.016112346 0.0069823359 -508.0432 0 593900 -508.0432 -508.0432 2.2690583e-05 1.0833959e-05 1.4559896e-05 4.2677894e-05 -508.0432 0 594000 -508.0432 -508.0432 3.680864e-06 3.6466702e-05 -8.2775803e-06 -1.714653e-05 -508.0432 0 594100 -508.0432 -508.0432 -6.6970861e-08 7.7499835e-08 -9.9056337e-08 -1.7935608e-07 -508.0432 0 594200 -508.0432 -508.0432 -2.2796722e-09 -3.143924e-10 -7.0256824e-09 5.0105823e-10 -508.0432 0 594233 -508.0432 -508.0432 1.3016905e-09 -3.6745998e-09 6.0948057e-09 1.4848655e-09 -508.0432 0 Loop time of 2.01025 on 1 procs for 931 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.043132907 -508.043203368 -508.043203368 Force two-norm initial, final = 0.390128 6.20492e-12 Force max component initial, final = 0.383464 4.8108e-12 Final line search alpha, max atom move = 1 4.8108e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8117 | 1.8117 | 1.8117 | 0.0 | 90.13 Neigh | 0.02661 | 0.02661 | 0.02661 | 0.0 | 1.32 Comm | 0.041972 | 0.041972 | 0.041972 | 0.0 | 2.09 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.05 Other | | 0.1286 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37150 ave 37150 max 37150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37150 Ave neighs/atom = 320.259 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594233 -508.04013 -508.04013 105.38383 277.66639 -68.785624 107.27072 -508.04013 0 594300 -508.04023 -508.04023 -10.332559 -4.8293595 -7.626886 -18.541431 -508.04023 0 594400 -508.04023 -508.04023 -0.23899337 -0.89187583 1.329767 -1.1548713 -508.04023 0 594500 -508.04023 -508.04023 -0.044766249 -0.035441324 -0.079406631 -0.019450792 -508.04023 0 594600 -508.04023 -508.04023 0.0016417301 -1.9541947e-05 0.0076516351 -0.0027069028 -508.04023 0 594700 -508.04023 -508.04023 3.3164188e-06 4.1653636e-06 1.125192e-06 4.6587009e-06 -508.04023 0 594800 -508.04023 -508.04023 -2.2415532e-08 -1.8169931e-08 -2.7723317e-08 -2.1353349e-08 -508.04023 0 594860 -508.04023 -508.04023 -1.9687655e-09 -1.9559472e-09 -2.1344333e-09 -1.8159161e-09 -508.04023 0 Loop time of 1.38109 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.040131803 -508.040227025 -508.040227025 Force two-norm initial, final = 0.243911 3.42288e-12 Force max component initial, final = 0.219151 1.68486e-12 Final line search alpha, max atom move = 1 1.68486e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2468 | 1.2468 | 1.2468 | 0.0 | 90.28 Neigh | 0.015361 | 0.015361 | 0.015361 | 0.0 | 1.11 Comm | 0.028579 | 0.028579 | 0.028579 | 0.0 | 2.07 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.05 Other | | 0.08945 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37142 ave 37142 max 37142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37142 Ave neighs/atom = 320.19 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594860 -508.01977 -508.01977 92.460068 54.265774 -85.641859 308.75629 -508.01977 0 594900 -508.02026 -508.02026 -4.6744884 -13.449561 -4.1388809 3.5649767 -508.02026 0 595000 -508.0203 -508.0203 -0.42891225 0.2644978 -0.38760244 -1.1636321 -508.0203 0 595100 -508.0203 -508.0203 -0.089655316 -0.23662396 -0.17355905 0.14121706 -508.0203 0 595200 -508.0203 -508.0203 0.34457659 -0.61344684 0.23197047 1.4152061 -508.0203 0 595300 -508.0203 -508.0203 -0.0002650279 -0.016276274 0.019272066 -0.0037908749 -508.0203 0 595400 -508.0203 -508.0203 -2.4169514e-07 -6.4028625e-07 1.0300357e-06 -1.1148349e-06 -508.0203 0 595500 -508.0203 -508.0203 3.3069665e-08 4.3284861e-08 3.8799498e-08 1.7124636e-08 -508.0203 0 595600 -508.0203 -508.0203 1.2012266e-08 1.2020755e-08 1.1659767e-08 1.2356278e-08 -508.0203 0 595608 -508.0203 -508.0203 -3.2519656e-08 -3.4557494e-08 -5.5629387e-08 -7.3720879e-09 -508.0203 0 Loop time of 1.63243 on 1 procs for 748 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.019771851 -508.020302575 -508.020302575 Force two-norm initial, final = 0.272596 5.245e-11 Force max component initial, final = 0.243709 4.39162e-11 Final line search alpha, max atom move = 1 4.39162e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.461 | 1.461 | 1.461 | 0.0 | 89.50 Neigh | 0.031358 | 0.031358 | 0.031358 | 0.0 | 1.92 Comm | 0.034514 | 0.034514 | 0.034514 | 0.0 | 2.11 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.05 Other | | 0.1044 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37182 ave 37182 max 37182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37182 Ave neighs/atom = 320.534 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595608 -507.98262 -507.98262 86.295788 -133.80123 -84.903943 477.59254 -507.98262 0 595700 -507.98375 -507.98375 -13.74449 0.66831983 -20.769813 -21.131978 -507.98375 0 595800 -507.98375 -507.98375 0.62789542 0.8161089 0.10150344 0.96607393 -507.98375 0 595900 -507.98375 -507.98375 1.0259744 1.1759951 1.5680193 0.33390888 -507.98375 0 596000 -507.98375 -507.98375 -0.062211921 -0.11714718 0.079721906 -0.14921049 -507.98375 0 596100 -507.98375 -507.98375 -0.29518119 -0.44928077 -0.10127512 -0.33498768 -507.98375 0 596200 -507.98375 -507.98375 -0.047803827 -0.09978632 -0.043365631 -0.0002595312 -507.98375 0 596300 -507.98375 -507.98375 -0.0028619781 0.014435893 0.011533886 -0.034555713 -507.98375 0 596400 -507.98375 -507.98375 -2.7517854e-06 -3.0870104e-05 2.3296364e-05 -6.8161621e-07 -507.98375 0 596500 -507.98375 -507.98375 -5.4343767e-09 -1.847253e-07 -2.2755287e-08 1.9117745e-07 -507.98375 0 596577 -507.98375 -507.98375 -3.1644959e-10 2.1557481e-09 6.62374e-09 -9.7288369e-09 -507.98375 0 Loop time of 2.1083 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.982622708 -507.983748246 -507.983748246 Force two-norm initial, final = 0.419862 9.63708e-12 Force max component initial, final = 0.377021 7.6795e-12 Final line search alpha, max atom move = 1 7.6795e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8906 | 1.8906 | 1.8906 | 0.0 | 89.67 Neigh | 0.037075 | 0.037075 | 0.037075 | 0.0 | 1.76 Comm | 0.044137 | 0.044137 | 0.044137 | 0.0 | 2.09 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.05 Other | | 0.1352 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37178 ave 37178 max 37178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37178 Ave neighs/atom = 320.5 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596577 -507.9295 -507.9295 50.240157 -309.18857 -79.251766 539.16081 -507.9295 0 596600 -507.93072 -507.93072 -11.874291 -13.410956 -6.4421193 -15.769797 -507.93072 0 596700 -507.93083 -507.93083 -3.5446933 -0.49249545 -6.3521456 -3.7894389 -507.93083 0 596800 -507.93083 -507.93083 0.043902197 0.11996909 0.16601954 -0.15428203 -507.93083 0 596900 -507.93083 -507.93083 -0.25059949 -0.2471508 -0.33292517 -0.17172252 -507.93083 0 597000 -507.93083 -507.93083 0.0014944665 0.019145724 0.0083631198 -0.023025444 -507.93083 0 597100 -507.93083 -507.93083 2.0973172e-05 2.4400017e-05 -1.358055e-05 5.2100049e-05 -507.93083 0 597200 -507.93083 -507.93083 2.8234762e-07 2.5628487e-07 2.6688774e-07 3.2387024e-07 -507.93083 0 597300 -507.93083 -507.93083 -4.8884707e-09 -4.5254259e-09 -7.2262725e-09 -2.9137136e-09 -507.93083 0 597303 -507.93083 -507.93083 7.7426809e-09 9.5701923e-09 8.3192528e-09 5.3385974e-09 -507.93083 0 Loop time of 1.6346 on 1 procs for 726 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.929498595 -507.930828057 -507.930828057 Force two-norm initial, final = 0.517357 1.35268e-11 Force max component initial, final = 0.425684 7.558e-12 Final line search alpha, max atom move = 1 7.558e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4724 | 1.4724 | 1.4724 | 0.0 | 90.08 Neigh | 0.020972 | 0.020972 | 0.020972 | 0.0 | 1.28 Comm | 0.033973 | 0.033973 | 0.033973 | 0.0 | 2.08 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.05 Other | | 0.1062 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597303 -507.86023 -507.86023 -12.86892 -470.38813 -80.745401 512.52677 -507.86023 0 597400 -507.8614 -507.8614 -15.113486 -5.9809027 -11.241585 -28.117969 -507.8614 0 597500 -507.86141 -507.86141 0.19990969 -0.69354878 1.9346176 -0.6413397 -507.86141 0 597600 -507.86141 -507.86141 0.14419498 -0.99022708 0.56380199 0.85901005 -507.86141 0 597700 -507.86141 -507.86141 0.0025647375 0.026356541 -0.011895772 -0.0067665566 -507.86141 0 597800 -507.86141 -507.86141 0.0022795106 -0.00063572106 0.0060545502 0.0014197027 -507.86141 0 597900 -507.86141 -507.86141 1.596697e-05 1.8590346e-05 -4.2804172e-06 3.3590982e-05 -507.86141 0 597997 -507.86141 -507.86141 -1.3118157e-07 1.1631759e-07 -3.8940137e-07 -1.2046093e-07 -507.86141 0 Loop time of 1.55734 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.860231948 -507.861408616 -507.861408616 Force two-norm initial, final = 0.571909 3.36328e-10 Force max component initial, final = 0.404702 3.07486e-10 Final line search alpha, max atom move = 1 3.07486e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.387 | 1.387 | 1.387 | 0.0 | 89.06 Neigh | 0.037021 | 0.037021 | 0.037021 | 0.0 | 2.38 Comm | 0.033098 | 0.033098 | 0.033098 | 0.0 | 2.13 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.05 Other | | 0.09916 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 597997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597997 -507.7756 -507.7756 -59.217188 -594.86176 -85.934046 503.14425 -507.7756 0 598000 -507.77582 -507.77582 -114.88622 309.96679 -632.88017 -21.745285 -507.77582 0 598100 -507.77675 -507.77675 17.324594 6.6994481 18.602864 26.671469 -507.77675 0 598200 -507.77676 -507.77676 -0.33552172 0.28306181 -1.3251415 0.0355145 -507.77676 0 598300 -507.77676 -507.77676 -0.23510912 -0.0045004488 0.014078624 -0.71490555 -507.77676 0 598400 -507.77676 -507.77676 -0.013141288 0.013336377 0.038567962 -0.091328205 -507.77676 0 598500 -507.77676 -507.77676 -3.8579031e-05 5.1675602e-05 1.3985566e-05 -0.00018139826 -507.77676 0 598600 -507.77676 -507.77676 -1.4943026e-06 9.0550805e-06 2.7096392e-06 -1.6247628e-05 -507.77676 0 598700 -507.77676 -507.77676 -5.2562394e-07 -1.2589096e-06 -4.4332011e-07 1.253579e-07 -507.77676 0 598800 -507.77676 -507.77676 -2.6518294e-08 -5.174529e-09 -2.2881934e-08 -5.1498419e-08 -507.77676 0 598900 -507.77676 -507.77676 -1.2053711e-08 -1.1983174e-08 -1.7977775e-08 -6.2001838e-09 -507.77676 0 598948 -507.77676 -507.77676 9.2552522e-09 5.3393554e-09 1.7643471e-09 2.0662054e-08 -507.77676 0 Loop time of 2.11465 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.775595766 -507.776762213 -507.776762213 Force two-norm initial, final = 0.635862 1.70422e-11 Force max component initial, final = 0.469748 1.63133e-11 Final line search alpha, max atom move = 1 1.63133e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8953 | 1.8953 | 1.8953 | 0.0 | 89.63 Neigh | 0.037847 | 0.037847 | 0.037847 | 0.0 | 1.79 Comm | 0.044381 | 0.044381 | 0.044381 | 0.0 | 2.10 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.05 Other | | 0.1358 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598948 -507.72668 -507.72668 43.787369 50.936609 -256.55819 336.98369 -507.72668 0 599000 -507.7271 -507.7271 -1.5467102 -2.1220732 -3.0826601 0.56460276 -507.7271 0 599100 -507.72711 -507.72711 0.6657125 -0.11527047 0.99387064 1.1185373 -507.72711 0 599200 -507.72711 -507.72711 -0.18247006 -0.2375912 -0.41403842 0.10421943 -507.72711 0 599245 -507.72711 -507.72711 -0.0097440634 -0.017599835 -0.0075609509 -0.0040714044 -507.72711 0 Loop time of 0.66199 on 1 procs for 297 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 = -507.726684977 -507.727113526 -507.727113526 Force two-norm initial, final = 0.347025 1.96994e-05 Force max component initial, final = 0.26612 1.38994e-05 Final line search alpha, max atom move = 1 1.38994e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58469 | 0.58469 | 0.58469 | 0.0 | 88.32 Neigh | 0.021142 | 0.021142 | 0.021142 | 0.0 | 3.19 Comm | 0.014355 | 0.014355 | 0.014355 | 0.0 | 2.17 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.06 Other | | 0.04133 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 599245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599245 -507.62484 -507.62484 30.182197 -564.13836 -84.644585 739.32953 -507.62484 0 599300 -507.62745 -507.62745 6.7794418 -3.9192717 5.9867459 18.270851 -507.62745 0 599400 -507.62748 -507.62748 2.5517506 1.4293578 -0.90967912 7.1355731 -507.62748 0 599500 -507.62749 -507.62749 1.0196881 -0.4830533 2.5798183 0.96229944 -507.62749 0 599600 -507.62749 -507.62749 0.0037774755 -0.055290561 1.2872702 -1.2206472 -507.62749 0 599700 -507.62749 -507.62749 -0.0051301695 -0.003647713 -0.0054280439 -0.0063147515 -507.62749 0 599800 -507.62749 -507.62749 5.8708406e-06 4.5748679e-06 -3.9740598e-06 1.7011714e-05 -507.62749 0 599900 -507.62749 -507.62749 -3.7137668e-08 -6.0518869e-07 -3.6032145e-07 8.5409714e-07 -507.62749 0 599948 -507.62749 -507.62749 -3.2189461e-08 -4.9687316e-09 -4.6269513e-09 -8.6972701e-08 -507.62749 0 Loop time of 1.59183 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.624843295 -507.627485114 -507.627485114 Force two-norm initial, final = 0.767498 1.28336e-10 Force max component initial, final = 0.583904 6.86791e-11 Final line search alpha, max atom move = 1 6.86791e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4136 | 1.4136 | 1.4136 | 0.0 | 88.80 Neigh | 0.042027 | 0.042027 | 0.042027 | 0.0 | 2.64 Comm | 0.033705 | 0.033705 | 0.033705 | 0.0 | 2.12 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.05 Other | | 0.1014 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 49 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599948 -507.5288 -507.5288 53.751369 -552.87854 -98.340952 812.4736 -507.5288 0 600000 -507.53198 -507.53198 -26.046133 25.228531 -110.27095 6.904023 -507.53198 0 600100 -507.53208 -507.53208 -1.1156179 -0.30145934 -0.63422426 -2.4111701 -507.53208 0 600200 -507.53208 -507.53208 0.27057112 -0.1409085 2.257112 -1.3044901 -507.53208 0 600300 -507.53208 -507.53208 -0.18587796 0.2684541 0.45001705 -1.276105 -507.53208 0 600400 -507.53208 -507.53208 -0.0001638019 -0.0043995372 -0.0036262441 0.0075343757 -507.53208 0 600500 -507.53208 -507.53208 6.7911356e-07 2.3139275e-05 5.5746429e-05 -7.6848363e-05 -507.53208 0 600600 -507.53208 -507.53208 -5.6734421e-08 -5.3184141e-07 2.2054118e-07 1.4109697e-07 -507.53208 0 600700 -507.53208 -507.53208 8.290355e-09 2.9645347e-08 -3.3784772e-08 2.901049e-08 -507.53208 0 600800 -507.53208 -507.53208 8.2991854e-09 5.4977168e-09 1.8976362e-08 4.2347766e-10 -507.53208 0 Loop time of 1.96337 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.528804633 -507.532076793 -507.532076793 Force two-norm initial, final = 0.81507 1.57787e-11 Force max component initial, final = 0.641789 1.49921e-11 Final line search alpha, max atom move = 1 1.49921e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7133 | 1.7133 | 1.7133 | 0.0 | 87.26 Neigh | 0.083301 | 0.083301 | 0.083301 | 0.0 | 4.24 Comm | 0.042914 | 0.042914 | 0.042914 | 0.0 | 2.19 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0012679 | 0.0012679 | 0.0012679 | 0.0 | 0.06 Other | | 0.1224 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 600800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600800 -507.44271 -507.44271 -15.738766 -582.67432 -136.95337 672.41139 -507.44271 0 600900 -507.44508 -507.44508 -2.7098581 1.8237769 -2.680536 -7.2728151 -507.44508 0 601000 -507.44508 -507.44508 -0.16456226 -0.1743269 -0.75813308 0.43877318 -507.44508 0 601100 -507.44508 -507.44508 -0.12762527 -0.084624504 -0.19506494 -0.10318636 -507.44508 0 601200 -507.44508 -507.44508 -0.064792537 -0.062531087 -0.063167733 -0.068678791 -507.44508 0 601300 -507.44508 -507.44508 0.00081406047 6.7884526e-05 0.00032371074 0.0020505861 -507.44508 0 601400 -507.44508 -507.44508 -1.468367e-05 -3.143587e-05 1.238339e-05 -2.4998531e-05 -507.44508 0 601500 -507.44508 -507.44508 1.1249438e-09 -1.2497898e-08 2.4586058e-08 -8.7133286e-09 -507.44508 0 601594 -507.44508 -507.44508 7.4839597e-09 4.3105406e-08 -3.238228e-08 1.1728753e-08 -507.44508 0 Loop time of 1.80623 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.442705996 -507.445083702 -507.445083702 Force two-norm initial, final = 0.74009 4.47627e-11 Force max component initial, final = 0.531278 3.40702e-11 Final line search alpha, max atom move = 1 3.40702e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6193 | 1.6193 | 1.6193 | 0.0 | 89.65 Neigh | 0.032153 | 0.032153 | 0.032153 | 0.0 | 1.78 Comm | 0.037844 | 0.037844 | 0.037844 | 0.0 | 2.10 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.05 Other | | 0.1158 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 601594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601594 -507.36659 -507.36659 -39.350435 -508.13659 -145.65051 535.7358 -507.36659 0 601600 -507.36775 -507.36775 -236.51859 -252.70097 -250.9696 -205.88521 -507.36775 0 601700 -507.36818 -507.36818 1.1084714 1.0841149 0.51685992 1.7244394 -507.36818 0 601800 -507.36818 -507.36818 -0.087646047 -0.091822502 -0.085043709 -0.086071931 -507.36818 0 601900 -507.36818 -507.36818 -0.0046788326 -0.0027786658 -0.030336386 0.019078554 -507.36818 0 602000 -507.36818 -507.36818 -1.9329086e-05 0.00012672206 0.00012214836 -0.00030685768 -507.36818 0 602100 -507.36818 -507.36818 1.6660777e-07 -5.284983e-08 7.798077e-07 -2.2713455e-07 -507.36818 0 602178 -507.36818 -507.36818 8.362471e-09 1.4678612e-08 8.7706445e-09 1.6381561e-09 -507.36818 0 Loop time of 1.30764 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.366590257 -507.368182946 -507.368182946 Force two-norm initial, final = 0.618587 1.41758e-11 Force max component initial, final = 0.423363 1.1603e-11 Final line search alpha, max atom move = 1 1.1603e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1657 | 1.1657 | 1.1657 | 0.0 | 89.15 Neigh | 0.031421 | 0.031421 | 0.031421 | 0.0 | 2.40 Comm | 0.027419 | 0.027419 | 0.027419 | 0.0 | 2.10 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.05 Other | | 0.08223 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602178 -507.30315 -507.30315 -19.567585 -358.13044 -132.04897 431.47666 -507.30315 0 602200 -507.30406 -507.30406 -3.418486 28.825243 6.6646404 -45.745341 -507.30406 0 602300 -507.30418 -507.30418 -1.9259948 -2.6623489 -0.84225286 -2.2733828 -507.30418 0 602400 -507.30418 -507.30418 -0.13083407 0.5938746 0.046480519 -1.0328573 -507.30418 0 602500 -507.30418 -507.30418 0.0056791848 0.19850268 -0.14632672 -0.035138409 -507.30418 0 602600 -507.30418 -507.30418 0.0015573796 0.028027815 -0.00067110444 -0.022684572 -507.30418 0 602700 -507.30418 -507.30418 0.00012976934 0.00012889024 0.00015020396 0.00011021382 -507.30418 0 602800 -507.30418 -507.30418 1.553043e-07 1.8926858e-07 1.5519777e-07 1.2144655e-07 -507.30418 0 602897 -507.30418 -507.30418 -4.6745402e-09 -6.0246512e-09 -2.6205579e-09 -5.3784114e-09 -507.30418 0 Loop time of 1.61322 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.303151022 -507.304184765 -507.304184765 Force two-norm initial, final = 0.47557 7.74282e-12 Force max component initial, final = 0.341018 4.7626e-12 Final line search alpha, max atom move = 1 4.7626e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4366 | 1.4366 | 1.4366 | 0.0 | 89.05 Neigh | 0.040632 | 0.040632 | 0.040632 | 0.0 | 2.52 Comm | 0.03392 | 0.03392 | 0.03392 | 0.0 | 2.10 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.05 Other | | 0.101 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602897 -507.25539 -507.25539 24.117596 -173.63105 -101.95808 347.94193 -507.25539 0 602900 -507.25574 -507.25574 -178.13218 189.92731 -633.89975 -90.424117 -507.25574 0 603000 -507.25601 -507.25601 1.0196768 -0.64377224 1.7784205 1.9243821 -507.25601 0 603100 -507.25601 -507.25601 1.4314945 1.9339959 2.2327744 0.12771321 -507.25601 0 603200 -507.25602 -507.25602 0.33757581 -0.1966575 0.54461126 0.66477367 -507.25602 0 603300 -507.25602 -507.25602 0.30339375 -0.51267963 0.6627716 0.76008929 -507.25602 0 603400 -507.25602 -507.25602 0.00085770294 -0.0020810146 0.0028513536 0.0018027697 -507.25602 0 603500 -507.25602 -507.25602 0.00010194272 0.0003769641 0.00015280735 -0.00022394329 -507.25602 0 603600 -507.25602 -507.25602 1.9655718e-07 3.5497608e-07 5.4827051e-07 -3.1357505e-07 -507.25602 0 603700 -507.25602 -507.25602 2.8734124e-08 5.216534e-09 3.0175296e-08 5.0810542e-08 -507.25602 0 603719 -507.25602 -507.25602 8.9202665e-10 -8.8630178e-10 5.9799127e-09 -2.4175309e-09 -507.25602 0 Loop time of 1.87483 on 1 procs for 822 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.255393972 -507.256015341 -507.256015341 Force two-norm initial, final = 0.334477 5.75787e-12 Force max component initial, final = 0.275031 4.72741e-12 Final line search alpha, max atom move = 1 4.72741e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.688 | 1.688 | 1.688 | 0.0 | 90.04 Neigh | 0.026195 | 0.026195 | 0.026195 | 0.0 | 1.40 Comm | 0.038349 | 0.038349 | 0.038349 | 0.0 | 2.05 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.05 Other | | 0.121 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603719 -507.22513 -507.22513 54.292961 -30.033289 -62.684964 255.59714 -507.22513 0 603800 -507.22542 -507.22542 -3.1407708 -6.3625727 1.718591 -4.7783309 -507.22542 0 603900 -507.22542 -507.22542 -0.0054368051 -0.062260139 0.0693575 -0.023407775 -507.22542 0 604000 -507.22542 -507.22542 -0.00036756234 -0.00013407657 -0.00047562586 -0.00049298458 -507.22542 0 604100 -507.22542 -507.22542 -9.5820024e-08 -3.6085653e-07 -1.0054154e-06 1.0788118e-06 -507.22542 0 604160 -507.22542 -507.22542 8.5060826e-09 1.2133127e-08 7.2487433e-09 6.1363773e-09 -507.22542 0 Loop time of 0.984702 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 = -507.225128613 -507.225416064 -507.225416064 Force two-norm initial, final = 0.220009 1.8559e-11 Force max component initial, final = 0.202064 9.59284e-12 Final line search alpha, max atom move = 1 9.59284e-12 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88457 | 0.88457 | 0.88457 | 0.0 | 89.83 Neigh | 0.017537 | 0.017537 | 0.017537 | 0.0 | 1.78 Comm | 0.020279 | 0.020279 | 0.020279 | 0.0 | 2.06 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.05 Other | | 0.06169 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604160 -507.2121 -507.2121 45.858368 23.974805 -21.036847 134.63714 -507.2121 0 604200 -507.21216 -507.21216 -5.7042597 -0.78486666 -8.8185402 -7.5093722 -507.21216 0 604300 -507.21216 -507.21216 -0.25157976 -0.28194667 0.43477464 -0.90756726 -507.21216 0 604400 -507.21216 -507.21216 -0.029463922 -0.081177064 -0.015114181 0.0078994795 -507.21216 0 604500 -507.21216 -507.21216 0.039701538 -0.027126443 0.048736914 0.097494144 -507.21216 0 604600 -507.21216 -507.21216 -2.7757377e-05 -3.2900609e-05 2.3301456e-05 -7.3672977e-05 -507.21216 0 604700 -507.21216 -507.21216 -6.4650938e-09 4.6437827e-08 -7.0748129e-08 4.9150209e-09 -507.21216 0 604800 -507.21216 -507.21216 9.2507602e-09 -4.175265e-09 1.2997399e-08 1.8930146e-08 -507.21216 0 Loop time of 1.42525 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.212104163 -507.212161232 -507.212161232 Force two-norm initial, final = 0.112466 1.86725e-11 Force max component initial, final = 0.106451 1.49674e-11 Final line search alpha, max atom move = 1 1.49674e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2892 | 1.2892 | 1.2892 | 0.0 | 90.45 Neigh | 0.01586 | 0.01586 | 0.01586 | 0.0 | 1.11 Comm | 0.028809 | 0.028809 | 0.028809 | 0.0 | 2.02 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.05 Other | | 0.09049 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604800 -507.21608 -507.21608 31.6704 72.843867 19.28698 2.8803541 -507.21608 0 604900 -507.2161 -507.2161 0.65572584 0.39149572 1.5801946 -0.0045127897 -507.2161 0 605000 -507.2161 -507.2161 0.034183635 -0.54827688 1.357642 -0.70681421 -507.2161 0 605100 -507.2161 -507.2161 -0.26370131 -0.3759926 -0.27799735 -0.13711398 -507.2161 0 605200 -507.2161 -507.2161 0.28684753 0.43843021 0.18820986 0.23390254 -507.2161 0 605300 -507.2161 -507.2161 0.00064813205 0.00094118881 0.00051381089 0.00048939646 -507.2161 0 605400 -507.2161 -507.2161 5.6438826e-06 7.9505456e-06 -5.7328523e-06 1.4713955e-05 -507.2161 0 605500 -507.2161 -507.2161 1.3559258e-07 3.9863924e-07 1.348668e-07 -1.2672831e-07 -507.2161 0 605600 -507.2161 -507.2161 -8.0864936e-08 -8.5193408e-08 -4.5463266e-08 -1.1193813e-07 -507.2161 0 605700 -507.2161 -507.2161 -3.3373933e-09 -4.0000197e-09 -2.5247071e-09 -3.487453e-09 -507.2161 0 605727 -507.2161 -507.2161 -5.283826e-09 -6.6099775e-09 -3.8944937e-09 -5.3470069e-09 -507.2161 0 Loop time of 2.18053 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 = -507.216077976 -507.216100852 -507.216100852 Force two-norm initial, final = 0.0642309 7.56839e-12 Force max component initial, final = 0.0575979 5.22646e-12 Final line search alpha, max atom move = 1 5.22646e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9847 | 1.9847 | 1.9847 | 0.0 | 91.02 Neigh | 0.0050294 | 0.0050294 | 0.0050294 | 0.0 | 0.23 Comm | 0.04436 | 0.04436 | 0.04436 | 0.0 | 2.03 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.06 Other | | 0.145 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605727 -507.23883 -507.23883 10.094723 118.29884 54.842763 -142.85743 -507.23883 0 605800 -507.23904 -507.23904 1.2030839 6.0295988 2.0209925 -4.4413398 -507.23904 0 605900 -507.23904 -507.23904 0.69160204 0.2758791 0.4398461 1.3590809 -507.23904 0 606000 -507.23904 -507.23904 -0.23833233 -0.39906539 -0.40640147 0.090469872 -507.23904 0 606100 -507.23904 -507.23904 -0.029348584 -0.047653609 -0.037843094 -0.0025490473 -507.23904 0 606200 -507.23904 -507.23904 0.00011427218 0.000127893 0.00027552046 -6.0596918e-05 -507.23904 0 606300 -507.23904 -507.23904 -2.9037941e-06 -8.6575769e-06 -5.2699259e-06 5.2161205e-06 -507.23904 0 606400 -507.23904 -507.23904 5.8330883e-07 5.7388515e-07 8.5411217e-07 3.2192917e-07 -507.23904 0 606500 -507.23904 -507.23904 -8.5765214e-08 -7.526967e-08 -1.3002272e-07 -5.2003246e-08 -507.23904 0 606585 -507.23904 -507.23904 4.1825537e-09 1.6319803e-10 1.4355908e-08 -1.9714448e-09 -507.23904 0 Loop time of 2.06614 on 1 procs for 858 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.238826313 -507.239041211 -507.239041211 Force two-norm initial, final = 0.166125 1.15819e-11 Force max component initial, final = 0.112958 1.13506e-11 Final line search alpha, max atom move = 1 1.13506e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8606 | 1.8606 | 1.8606 | 0.0 | 90.05 Neigh | 0.025955 | 0.025955 | 0.025955 | 0.0 | 1.26 Comm | 0.042623 | 0.042623 | 0.042623 | 0.0 | 2.06 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.06 Other | | 0.1356 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 606585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606585 -507.28164 -507.28164 18.690338 242.856 84.224197 -271.00918 -507.28164 0 606600 -507.28214 -507.28214 -171.18033 -176.77728 -150.68771 -186.076 -507.28214 0 606700 -507.28222 -507.28222 0.41639134 -1.2042302 1.3253853 1.1280189 -507.28222 0 606800 -507.28222 -507.28222 1.7397663 2.1571533 1.9262507 1.1358949 -507.28222 0 606900 -507.28222 -507.28222 -0.0026204965 -0.0076489804 -0.00216315 0.0019506409 -507.28222 0 607000 -507.28222 -507.28222 1.7994861e-07 -4.0503344e-06 -7.2790197e-07 5.3180822e-06 -507.28222 0 607100 -507.28222 -507.28222 5.9848576e-08 3.3900164e-08 6.7135581e-08 7.8509984e-08 -507.28222 0 607197 -507.28222 -507.28222 -2.1325128e-09 -3.8932556e-09 -8.7627332e-09 6.2584504e-09 -507.28222 0 Loop time of 1.52886 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.281644367 -507.282223011 -507.282223011 Force two-norm initial, final = 0.31237 9.5699e-12 Force max component initial, final = 0.214274 6.92763e-12 Final line search alpha, max atom move = 1 6.92763e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3445 | 1.3445 | 1.3445 | 0.0 | 87.94 Neigh | 0.051876 | 0.051876 | 0.051876 | 0.0 | 3.39 Comm | 0.032926 | 0.032926 | 0.032926 | 0.0 | 2.15 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.06 Other | | 0.09852 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 607197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607197 -507.34357 -507.34357 41.005333 400.18978 105.35636 -382.53014 -507.34357 0 607200 -507.34382 -507.34382 -244.27837 -490.56793 350.63549 -592.90269 -507.34382 0 607300 -507.34461 -507.34461 0.68432578 2.0343063 10.530379 -10.511708 -507.34461 0 607400 -507.34463 -507.34463 -1.2645586 -2.0618531 2.2303512 -3.9621739 -507.34463 0 607500 -507.34463 -507.34463 0.11993783 0.58076856 0.92621559 -1.1471707 -507.34463 0 607600 -507.34463 -507.34463 0.022726702 0.56224364 -0.053042144 -0.44102139 -507.34463 0 607700 -507.34463 -507.34463 -0.0013467867 -0.0020130175 -0.00045656886 -0.0015707737 -507.34463 0 607800 -507.34463 -507.34463 -3.0546115e-05 -0.00011477429 -3.8058552e-05 6.1194495e-05 -507.34463 0 607900 -507.34463 -507.34463 -1.0881899e-06 -1.5123394e-06 -1.3345113e-06 -4.1771908e-07 -507.34463 0 608000 -507.34463 -507.34463 -2.0740878e-08 -1.7705223e-08 -3.3079331e-08 -1.1438079e-08 -507.34463 0 608004 -507.34463 -507.34463 2.471628e-09 4.9614883e-09 3.0516468e-09 -5.9825106e-10 -507.34463 0 Loop time of 2.01208 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.343574877 -507.344626567 -507.344626567 Force two-norm initial, final = 0.465367 8.05673e-12 Force max component initial, final = 0.316374 3.92142e-12 Final line search alpha, max atom move = 1 3.92142e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7651 | 1.7651 | 1.7651 | 0.0 | 87.73 Neigh | 0.073523 | 0.073523 | 0.073523 | 0.0 | 3.65 Comm | 0.043458 | 0.043458 | 0.043458 | 0.0 | 2.16 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.05 Other | | 0.1287 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608004 -507.42212 -507.42212 49.08501 527.68844 115.37625 -495.80965 -507.42212 0 608100 -507.42375 -507.42375 6.0852252 7.821057 5.0167084 5.4179103 -507.42375 0 608200 -507.42376 -507.42376 1.67603 -0.41262583 3.9121917 1.5285241 -507.42376 0 608300 -507.42376 -507.42376 0.23429879 0.062091338 0.61107696 0.029728071 -507.42376 0 608400 -507.42376 -507.42376 0.021996128 0.011340713 0.002832549 0.051815122 -507.42376 0 608500 -507.42376 -507.42376 -2.3201864e-06 -9.3064892e-07 -9.6099887e-07 -5.0689114e-06 -507.42376 0 608600 -507.42376 -507.42376 -1.9807505e-08 -1.650199e-08 -2.9709714e-08 -1.321081e-08 -507.42376 0 608700 -507.42376 -507.42376 2.6513064e-09 -1.7119612e-11 2.0226143e-09 5.9484246e-09 -507.42376 0 608781 -507.42376 -507.42376 -7.6734751e-09 -2.7854175e-08 1.5619047e-09 3.2718445e-09 -507.42376 0 Loop time of 1.91587 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.422115708 -507.423763971 -507.423763971 Force two-norm initial, final = 0.60281 2.24528e-11 Force max component initial, final = 0.417111 2.20105e-11 Final line search alpha, max atom move = 1 2.20105e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6932 | 1.6932 | 1.6932 | 0.0 | 88.38 Neigh | 0.057777 | 0.057777 | 0.057777 | 0.0 | 3.02 Comm | 0.040647 | 0.040647 | 0.040647 | 0.0 | 2.12 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.05 Other | | 0.1231 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608781 -507.51453 -507.51453 17.729683 581.33909 107.37573 -635.52577 -507.51453 0 608800 -507.51669 -507.51669 183.96286 172.88474 213.35204 165.65179 -507.51669 0 608900 -507.51699 -507.51699 -9.7779402 -23.595147 -0.80939099 -4.9292826 -507.51699 0 609000 -507.51699 -507.51699 -0.90467395 -2.8606095 1.2336229 -1.0870353 -507.51699 0 609100 -507.51699 -507.51699 -0.11431017 -0.15837888 -0.2528923 0.068340671 -507.51699 0 609200 -507.51699 -507.51699 -0.049285919 0.082075179 -0.067665438 -0.1622675 -507.51699 0 609300 -507.51699 -507.51699 0.063114963 0.0078889851 0.066797504 0.1146584 -507.51699 0 609400 -507.51699 -507.51699 0.00086039715 0.022131569 0.0051286103 -0.024678988 -507.51699 0 609418 -507.51699 -507.51699 0.0027954121 0.004677309 0.0015826957 0.0021262315 -507.51699 0 Loop time of 1.60492 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 = -507.51452942 -507.516993022 -507.516993022 Force two-norm initial, final = 0.714119 4.57197e-06 Force max component initial, final = 0.502269 3.69515e-06 Final line search alpha, max atom move = 1 3.69515e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3946 | 1.3946 | 1.3946 | 0.0 | 86.90 Neigh | 0.072397 | 0.072397 | 0.072397 | 0.0 | 4.51 Comm | 0.035082 | 0.035082 | 0.035082 | 0.0 | 2.19 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.05 Other | | 0.1018 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 609418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609418 -507.61932 -507.61932 -73.677412 526.23817 69.780606 -817.05101 -507.61932 0 609500 -507.62276 -507.62276 -83.557562 -142.68054 -49.741697 -58.250449 -507.62276 0 609600 -507.62283 -507.62283 0.017874746 0.036821106 0.0037342927 0.013068841 -507.62283 0 609700 -507.62283 -507.62283 -0.20343938 -0.63962012 0.36856872 -0.33926674 -507.62283 0 609800 -507.62283 -507.62283 -0.0060131897 -0.041091509 0.18568397 -0.16263203 -507.62283 0 609900 -507.62283 -507.62283 3.8382775e-05 0.0014204214 -0.0012723216 -3.2951496e-05 -507.62283 0 610000 -507.62283 -507.62283 8.4355478e-09 8.4713876e-07 -7.1618376e-07 -1.0564836e-07 -507.62283 0 610100 -507.62283 -507.62283 4.148804e-10 1.3629892e-09 -3.9658761e-10 2.7823963e-10 -507.62283 0 610139 -507.62283 -507.62283 -1.0972833e-09 -3.1219799e-09 2.8707723e-09 -3.0406425e-09 -507.62283 0 Loop time of 1.82331 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.619318387 -507.622825844 -507.622825844 Force two-norm initial, final = 0.804274 4.40784e-12 Force max component initial, final = 0.645597 2.46573e-12 Final line search alpha, max atom move = 1 2.46573e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6064 | 1.6064 | 1.6064 | 0.0 | 88.11 Neigh | 0.06001 | 0.06001 | 0.06001 | 0.0 | 3.29 Comm | 0.039009 | 0.039009 | 0.039009 | 0.0 | 2.14 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.05 Other | | 0.1167 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 610139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610139 -507.73349 -507.73349 -69.465215 533.30568 66.110917 -807.81224 -507.73349 0 610200 -507.73628 -507.73628 4.7438426 7.6129441 0.49039102 6.1281927 -507.73628 0 610300 -507.73636 -507.73636 -1.4511627 -2.5434725 -0.92586674 -0.88414897 -507.73636 0 610400 -507.73636 -507.73636 -0.0086376561 0.10012706 0.22118422 -0.34722424 -507.73636 0 610500 -507.73636 -507.73636 -0.00044405467 -0.025796647 0.024475441 -1.0957707e-05 -507.73636 0 610600 -507.73636 -507.73636 4.1638815e-05 6.8922578e-05 1.9863494e-05 3.6130372e-05 -507.73636 0 610700 -507.73636 -507.73636 -1.0759104e-08 -5.9981739e-09 -1.4506798e-08 -1.1772339e-08 -507.73636 0 610777 -507.73636 -507.73636 5.7766164e-09 8.7406064e-09 3.9464218e-09 4.6428211e-09 -507.73636 0 Loop time of 1.65427 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.733485267 -507.736357837 -507.736357837 Force two-norm initial, final = 0.796151 8.87461e-12 Force max component initial, final = 0.638118 6.90162e-12 Final line search alpha, max atom move = 1 6.90162e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.428 | 1.428 | 1.428 | 0.0 | 86.32 Neigh | 0.08415 | 0.08415 | 0.08415 | 0.0 | 5.09 Comm | 0.036738 | 0.036738 | 0.036738 | 0.0 | 2.22 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.05 Other | | 0.1044 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 610777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610777 -507.84474 -507.84474 -1.384254 554.93272 99.86458 -658.95007 -507.84474 0 610800 -507.84635 -507.84635 75.971589 113.32778 19.197504 95.389486 -507.84635 0 610900 -507.84651 -507.84651 -1.9848099 -15.83429 -1.3037618 11.183622 -507.84651 0 611000 -507.84651 -507.84651 0.3046097 -1.3582243 1.3933772 0.87867618 -507.84651 0 611100 -507.84651 -507.84651 -0.19318836 -0.38269314 -0.20440518 0.0075332191 -507.84651 0 611200 -507.84651 -507.84651 -0.045753096 -0.30636341 -0.059462499 0.22856662 -507.84651 0 611300 -507.84651 -507.84651 -1.6245215e-05 1.4320222e-05 -0.00012785738 6.4801516e-05 -507.84651 0 611400 -507.84651 -507.84651 6.9645789e-08 1.0543549e-07 -9.0670148e-07 1.0102034e-06 -507.84651 0 611500 -507.84651 -507.84651 3.4047874e-08 -1.3243321e-08 6.2546916e-08 5.2840027e-08 -507.84651 0 611514 -507.84651 -507.84651 2.3247899e-08 2.7795117e-08 2.7468984e-08 1.4479595e-08 -507.84651 0 Loop time of 1.85037 on 1 procs for 737 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.844735732 -507.846514449 -507.846514449 Force two-norm initial, final = 0.706087 3.40366e-11 Force max component initial, final = 0.52042 2.19444e-11 Final line search alpha, max atom move = 1 2.19444e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6297 | 1.6297 | 1.6297 | 0.0 | 88.08 Neigh | 0.06142 | 0.06142 | 0.06142 | 0.0 | 3.32 Comm | 0.039624 | 0.039624 | 0.039624 | 0.0 | 2.14 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.05 Other | | 0.1184 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 611514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611514 -507.94416 -507.94416 -12.840704 456.78989 126.82848 -622.14049 -507.94416 0 611600 -507.94571 -507.94571 -0.56414078 -7.6993702 -4.3570516 10.364 -507.94571 0 611700 -507.94573 -507.94573 -0.66574744 -0.049511554 -0.85689333 -1.0908374 -507.94573 0 611800 -507.94573 -507.94573 -0.0061927528 -0.023009404 0.0030040697 0.0014270754 -507.94573 0 611900 -507.94573 -507.94573 -6.8459953e-05 0.0021323511 -0.00069416395 -0.001643567 -507.94573 0 612000 -507.94573 -507.94573 -2.929502e-07 -1.0961178e-06 5.1448877e-07 -2.9722153e-07 -507.94573 0 612100 -507.94573 -507.94573 8.2397491e-09 4.8356563e-08 2.6234462e-08 -4.9871778e-08 -507.94573 0 612106 -507.94573 -507.94573 1.101544e-08 1.2248433e-08 5.3923769e-09 1.5405512e-08 -507.94573 0 Loop time of 1.48776 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.944158339 -507.945729126 -507.945729126 Force two-norm initial, final = 0.637948 1.7956e-11 Force max component initial, final = 0.491297 1.21677e-11 Final line search alpha, max atom move = 1 1.21677e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3038 | 1.3038 | 1.3038 | 0.0 | 87.64 Neigh | 0.055953 | 0.055953 | 0.055953 | 0.0 | 3.76 Comm | 0.03211 | 0.03211 | 0.03211 | 0.0 | 2.16 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.06 Other | | 0.09491 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612106 -508.02941 -508.02941 -74.164626 286.42763 146.97743 -655.89894 -508.02941 0 612200 -508.0311 -508.0311 16.335166 29.225171 28.436902 -8.6565745 -508.0311 0 612300 -508.03113 -508.03113 -0.35312132 -0.58295072 -0.52282938 0.046416151 -508.03113 0 612400 -508.03113 -508.03113 -0.19818401 -0.31623641 0.24907629 -0.52739191 -508.03113 0 612500 -508.03113 -508.03113 0.0096609901 0.0105418 0.011474359 0.0069668118 -508.03113 0 612600 -508.03113 -508.03113 -1.5796613e-05 -1.5373572e-05 -1.7453514e-05 -1.4562753e-05 -508.03113 0 612700 -508.03113 -508.03113 6.5133645e-09 1.3468961e-07 -3.9419695e-08 -7.5729816e-08 -508.03113 0 612788 -508.03113 -508.03113 3.8909964e-09 1.3162045e-08 -1.7614254e-09 2.7236961e-10 -508.03113 0 Loop time of 1.78228 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.029405002 -508.031128265 -508.031128265 Force two-norm initial, final = 0.599607 1.33429e-11 Force max component initial, final = 0.517904 1.039e-11 Final line search alpha, max atom move = 1 1.039e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5339 | 1.5339 | 1.5339 | 0.0 | 86.06 Neigh | 0.095257 | 0.095257 | 0.095257 | 0.0 | 5.34 Comm | 0.03934 | 0.03934 | 0.03934 | 0.0 | 2.21 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.05 Other | | 0.1127 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37222 ave 37222 max 37222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37222 Ave neighs/atom = 320.879 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612788 -508.09993 -508.09993 -139.15222 69.046702 158.42831 -644.93166 -508.09993 0 612800 -508.10115 -508.10115 39.179528 88.360293 -74.124199 103.30249 -508.10115 0 612900 -508.10152 -508.10152 -27.020975 -30.562693 -9.4960189 -41.004213 -508.10152 0 613000 -508.10156 -508.10156 -17.40475 -18.353493 -28.426564 -5.4341931 -508.10156 0 613100 -508.10156 -508.10156 2.3623598 1.0740126 1.6318338 4.381233 -508.10156 0 613200 -508.10156 -508.10156 -0.14059192 0.36224754 -1.2569861 0.47296286 -508.10156 0 613300 -508.10156 -508.10156 0.061208989 0.030090409 0.079813189 0.073723368 -508.10156 0 613400 -508.10156 -508.10156 -9.6376483e-05 -0.00015212354 0.00021105482 -0.00034806073 -508.10156 0 613500 -508.10156 -508.10156 -6.5583527e-08 3.8885507e-08 2.8606098e-07 -5.2169706e-07 -508.10156 0 613600 -508.10156 -508.10156 -3.2056478e-09 4.3290101e-09 -3.4993467e-09 -1.0446607e-08 -508.10156 0 613700 -508.10156 -508.10156 1.2332652e-09 -2.9885445e-09 2.6749086e-09 4.0134314e-09 -508.10156 0 613734 -508.10156 -508.10156 -2.7637509e-09 -3.5120154e-09 -5.0632747e-09 2.8403748e-10 -508.10156 0 Loop time of 2.53689 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.099929842 -508.10156198 -508.10156198 Force two-norm initial, final = 0.549904 5.11294e-12 Force max component initial, final = 0.509175 3.99662e-12 Final line search alpha, max atom move = 1 3.99662e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0907 | 2.0907 | 2.0907 | 0.0 | 82.41 Neigh | 0.23129 | 0.23129 | 0.23129 | 0.0 | 9.12 Comm | 0.060088 | 0.060088 | 0.060088 | 0.0 | 2.37 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.05 Other | | 0.1532 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 250 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 : 613734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613734 -508.15421 -508.15421 -183.85508 -174.45741 147.9567 -525.06455 -508.15421 0 613800 -508.15523 -508.15523 9.8917507 6.7841662 8.0257251 14.865361 -508.15523 0 613900 -508.15525 -508.15525 -1.9549328 -0.011369747 -0.706643 -5.1467855 -508.15525 0 614000 -508.15525 -508.15525 0.22010392 -1.4562617 -0.78525543 2.9018289 -508.15525 0 614100 -508.15525 -508.15525 0.061704619 0.21445599 0.04445111 -0.073793248 -508.15525 0 614200 -508.15525 -508.15525 0.058342676 0.033707004 0.1178462 0.02347482 -508.15525 0 614300 -508.15525 -508.15525 0.0026840073 0.0090563504 0.0036189053 -0.004623234 -508.15525 0 614314 -508.15525 -508.15525 0.0035609014 0.0033457187 -0.0072182844 0.01455527 -508.15525 0 Loop time of 1.43691 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.15420815 -508.155254387 -508.155254387 Force two-norm initial, final = 0.468967 2.0609e-05 Force max component initial, final = 0.41447 1.14898e-05 Final line search alpha, max atom move = 1 1.14898e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2704 | 1.2704 | 1.2704 | 0.0 | 88.41 Neigh | 0.043423 | 0.043423 | 0.043423 | 0.0 | 3.02 Comm | 0.030416 | 0.030416 | 0.030416 | 0.0 | 2.12 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.05 Other | | 0.0917 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37198 Ave neighs/atom = 320.672 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614314 -508.18954 -508.18954 -193.31161 -407.87586 132.23892 -304.2979 -508.18954 0 614400 -508.1899 -508.1899 -4.8675382 -14.734948 -2.6674149 2.7997485 -508.1899 0 614500 -508.1899 -508.1899 0.16060903 -3.4511833 3.3147527 0.61825772 -508.1899 0 614600 -508.1899 -508.1899 0.29669629 0.32141782 0.33257548 0.23609556 -508.1899 0 614700 -508.1899 -508.1899 0.14980961 0.18267161 0.16614195 0.10061526 -508.1899 0 614800 -508.1899 -508.1899 4.998167e-05 -0.00029450111 1.3615527e-05 0.00043083059 -508.1899 0 614900 -508.1899 -508.1899 4.9798601e-07 8.1662996e-07 3.6176265e-07 3.1556543e-07 -508.1899 0 614965 -508.1899 -508.1899 6.6068618e-08 7.8363532e-08 2.0644103e-08 9.9198219e-08 -508.1899 0 Loop time of 1.6354 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.189544065 -508.189903977 -508.189903977 Force two-norm initial, final = 0.420876 1.0218e-10 Force max component initial, final = 0.321911 7.8287e-11 Final line search alpha, max atom move = 1 7.8287e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4605 | 1.4605 | 1.4605 | 0.0 | 89.31 Neigh | 0.033257 | 0.033257 | 0.033257 | 0.0 | 2.03 Comm | 0.034093 | 0.034093 | 0.034093 | 0.0 | 2.08 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.05 Other | | 0.1065 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614965 -508.2036 -508.2036 -149.39784 -549.07065 140.89842 -40.021307 -508.2036 0 615000 -508.20367 -508.20367 -3.26256 -12.796886 -3.3448005 6.3540062 -508.20367 0 615100 -508.20368 -508.20368 -1.1809471 -0.40043618 1.3916626 -4.5340678 -508.20368 0 615200 -508.20368 -508.20368 2.3127569 0.47697994 4.4815883 1.9797026 -508.20368 0 615300 -508.20368 -508.20368 0.36365822 1.2476716 -1.3002999 1.143603 -508.20368 0 615400 -508.20368 -508.20368 0.00060612971 -0.0067814721 0.00713823 0.0014616312 -508.20368 0 615500 -508.20368 -508.20368 4.1883163e-06 -0.00025121501 0.00028926913 -2.5489169e-05 -508.20368 0 615600 -508.20368 -508.20368 -2.0432446e-06 -1.2358057e-06 -1.0954068e-06 -3.7985213e-06 -508.20368 0 615700 -508.20368 -508.20368 1.4594599e-07 3.2030797e-07 1.6774456e-07 -5.0214568e-08 -508.20368 0 615800 -508.20368 -508.20368 1.5502708e-09 1.2605591e-09 2.2055259e-09 1.1847275e-09 -508.20368 0 615869 -508.20368 -508.20368 -1.2550102e-09 8.0599889e-10 -2.2987356e-09 -2.272294e-09 -508.20368 0 Loop time of 2.22687 on 1 procs for 904 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.203597472 -508.203677039 -508.203677039 Force two-norm initial, final = 0.448818 2.98711e-12 Force max component initial, final = 0.433286 1.81361e-12 Final line search alpha, max atom move = 1 1.81361e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0165 | 2.0165 | 2.0165 | 0.0 | 90.55 Neigh | 0.017007 | 0.017007 | 0.017007 | 0.0 | 0.76 Comm | 0.044936 | 0.044936 | 0.044936 | 0.0 | 2.02 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.05 Other | | 0.147 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 615869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615869 -508.19547 -508.19547 -76.544846 -586.52049 169.59405 187.2919 -508.19547 0 615900 -508.19567 -508.19567 3.4985871 3.9206558 2.1904484 4.3846572 -508.19567 0 616000 -508.19568 -508.19568 0.2572735 -0.26163926 -2.931995 3.9654547 -508.19568 0 616100 -508.19568 -508.19568 2.1539505 1.6622281 2.4333149 2.3663085 -508.19568 0 616200 -508.19568 -508.19568 0.28771441 0.0035482517 1.2779847 -0.41838974 -508.19568 0 616300 -508.19568 -508.19568 0.0032412642 0.0030646628 0.0042687055 0.0023904242 -508.19568 0 616400 -508.19568 -508.19568 1.7343549e-05 -2.0429066e-05 -9.0906043e-05 0.00016336576 -508.19568 0 616500 -508.19568 -508.19568 5.1396116e-08 2.2480253e-07 -2.1106908e-07 1.404549e-07 -508.19568 0 616587 -508.19568 -508.19568 -3.4289343e-10 3.0970444e-09 6.0222386e-10 -4.7279485e-09 -508.19568 0 Loop time of 1.73592 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.195465108 -508.195677854 -508.195677854 Force two-norm initial, final = 0.506573 5.17899e-12 Force max component initial, final = 0.462799 3.73017e-12 Final line search alpha, max atom move = 1 3.73017e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5672 | 1.5672 | 1.5672 | 0.0 | 90.28 Neigh | 0.01735 | 0.01735 | 0.01735 | 0.0 | 1.00 Comm | 0.035912 | 0.035912 | 0.035912 | 0.0 | 2.07 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.06 Other | | 0.1143 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37426 ave 37426 max 37426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37426 Ave neighs/atom = 322.638 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616587 -508.16484 -508.16484 -32.247883 -597.19484 195.71882 304.73237 -508.16484 0 616600 -508.16516 -508.16516 9.6791552 2.0606838 18.705791 8.2709906 -508.16516 0 616700 -508.16521 -508.16521 -0.093988807 0.09116266 0.075650671 -0.44877975 -508.16521 0 616782 -508.16521 -508.16521 0.042908423 0.091126328 0.025701515 0.011897425 -508.16521 0 Loop time of 0.500694 on 1 procs for 195 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 = -508.164840801 -508.165210501 -508.165210501 Force two-norm initial, final = 0.556251 0.000186382 Force max component initial, final = 0.471207 7.19212e-05 Final line search alpha, max atom move = 1 7.19212e-05 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43493 | 0.43493 | 0.43493 | 0.0 | 86.87 Neigh | 0.022615 | 0.022615 | 0.022615 | 0.0 | 4.52 Comm | 0.011059 | 0.011059 | 0.011059 | 0.0 | 2.21 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.05 Other | | 0.03178 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 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 : 616782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616782 -508.11144 -508.11144 -16.454677 -601.74687 209.23415 343.14869 -508.11144 0 616800 -508.11182 -508.11182 -3.5666033 -27.958457 50.185713 -32.927065 -508.11182 0 616900 -508.11186 -508.11186 -0.7445961 2.5715226 1.0883125 -5.8936234 -508.11186 0 617000 -508.11186 -508.11186 0.48206501 0.1868373 1.1475047 0.11185298 -508.11186 0 617100 -508.11186 -508.11186 0.45513077 1.1126072 0.28697682 -0.034191701 -508.11186 0 617200 -508.11186 -508.11186 -0.26131393 -0.21392172 -0.20621074 -0.36380932 -508.11186 0 617300 -508.11186 -508.11186 -0.00021075619 -0.00016869432 -0.00018206193 -0.00028151233 -508.11186 0 617400 -508.11186 -508.11186 -6.0568314e-06 -1.4456233e-06 -2.8640086e-05 1.1915215e-05 -508.11186 0 617500 -508.11186 -508.11186 2.1336514e-07 -2.3031859e-06 2.4619646e-06 4.8131664e-07 -508.11186 0 617600 -508.11186 -508.11186 -7.9547635e-09 2.58483e-09 -7.3567844e-09 -1.9092336e-08 -508.11186 0 617700 -508.11186 -508.11186 -4.6324302e-09 -3.0706084e-09 -6.5954845e-09 -4.2311977e-09 -508.11186 0 617777 -508.11186 -508.11186 -3.8378752e-10 2.4245862e-09 1.5973407e-09 -5.1732894e-09 -508.11186 0 Loop time of 2.3562 on 1 procs for 995 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.111441193 -508.111857528 -508.111857528 Force two-norm initial, final = 0.576842 6.29208e-12 Force max component initial, final = 0.474796 4.08135e-12 Final line search alpha, max atom move = 1 4.08135e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1307 | 2.1307 | 2.1307 | 0.0 | 90.43 Neigh | 0.021394 | 0.021394 | 0.021394 | 0.0 | 0.91 Comm | 0.04826 | 0.04826 | 0.04826 | 0.0 | 2.05 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.06 Other | | 0.1542 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 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 : 617777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617777 -508.03769 -508.03769 35.639766 -538.68884 219.35559 426.25255 -508.03769 0 617800 -508.03825 -508.03825 43.080297 58.604336 0.21142398 70.425132 -508.03825 0 617900 -508.0383 -508.0383 4.1980592 0.26477857 0.023294559 12.306105 -508.0383 0 618000 -508.0383 -508.0383 3.8352108 4.4389652 3.4028305 3.6638368 -508.0383 0 618100 -508.0383 -508.0383 0.57835977 0.94884358 0.67363104 0.11260469 -508.0383 0 618200 -508.0383 -508.0383 -0.0028299695 0.023952568 -0.02242834 -0.010014137 -508.0383 0 618300 -508.0383 -508.0383 -2.9850899e-05 -0.0015978911 0.00094148634 0.0005668521 -508.0383 0 618400 -508.0383 -508.0383 -1.5834279e-07 2.5403207e-06 -2.2557904e-06 -7.5955862e-07 -508.0383 0 618500 -508.0383 -508.0383 -4.5938565e-10 -2.7487536e-09 4.2450231e-09 -2.8744264e-09 -508.0383 0 618591 -508.0383 -508.0383 2.4872861e-09 1.6199492e-09 3.1042328e-09 2.7376764e-09 -508.0383 0 Loop time of 2.01037 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.037694668 -508.038299884 -508.038299884 Force two-norm initial, final = 0.578463 4.1349e-12 Force max component initial, final = 0.425042 2.44909e-12 Final line search alpha, max atom move = 1 2.44909e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.798 | 1.798 | 1.798 | 0.0 | 89.44 Neigh | 0.037636 | 0.037636 | 0.037636 | 0.0 | 1.87 Comm | 0.042066 | 0.042066 | 0.042066 | 0.0 | 2.09 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.06 Other | | 0.1313 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618591 -507.95287 -507.95287 173.48303 -337.73621 225.3204 632.86491 -507.95287 0 618600 -507.95401 -507.95401 -62.112267 -93.878478 -73.150532 -19.307791 -507.95401 0 618700 -507.95423 -507.95423 -3.0428471 -1.7689217 3.632148 -10.991768 -507.95423 0 618800 -507.95424 -507.95424 -0.76976394 -2.2664802 -2.4558111 2.4129995 -507.95424 0 618900 -507.95424 -507.95424 1.6605771 2.634506 1.8441151 0.50311037 -507.95424 0 619000 -507.95424 -507.95424 0.0047998529 0.0021726042 -0.0045654033 0.016792358 -507.95424 0 619100 -507.95424 -507.95424 0.00052810832 0.00087986421 -0.00085359767 0.0015580584 -507.95424 0 619200 -507.95424 -507.95424 9.8988992e-05 5.7342156e-05 0.00014186888 9.7755941e-05 -507.95424 0 619300 -507.95424 -507.95424 -1.9836607e-08 3.9089572e-06 -1.3343472e-06 -2.6341198e-06 -507.95424 0 619384 -507.95424 -507.95424 -2.136807e-08 -1.0039017e-08 -3.6349936e-08 -1.7715256e-08 -507.95424 0 Loop time of 1.95265 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.952868021 -507.954235875 -507.954235875 Force two-norm initial, final = 0.614812 3.57683e-11 Force max component initial, final = 0.499367 2.86835e-11 Final line search alpha, max atom move = 1 2.86835e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7322 | 1.7322 | 1.7322 | 0.0 | 88.71 Neigh | 0.050844 | 0.050844 | 0.050844 | 0.0 | 2.60 Comm | 0.04145 | 0.04145 | 0.04145 | 0.0 | 2.12 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.06 Other | | 0.1269 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 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 : 619384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619384 -507.87228 -507.87228 279.58432 -134.07195 207.46422 765.36068 -507.87228 0 619400 -507.87404 -507.87404 -157.99046 -236.95226 -96.017306 -141.00182 -507.87404 0 619500 -507.87428 -507.87428 -16.398955 2.7133718 -12.192287 -39.717951 -507.87428 0 619600 -507.8743 -507.8743 10.37971 8.622705 3.3415486 19.174876 -507.8743 0 619700 -507.8743 -507.8743 0.31814636 0.78601633 2.6098415 -2.4414188 -507.8743 0 619800 -507.8743 -507.8743 0.15806631 0.17091247 0.14231994 0.16096652 -507.8743 0 619900 -507.8743 -507.8743 0.0020068826 0.015372514 -0.0027474761 -0.0066043901 -507.8743 0 620000 -507.8743 -507.8743 1.5173179e-06 2.5845301e-05 -1.2502809e-05 -8.7905387e-06 -507.8743 0 620100 -507.8743 -507.8743 1.1076409e-07 1.0708056e-07 1.123747e-07 1.12837e-07 -507.8743 0 620200 -507.8743 -507.8743 3.1709477e-09 2.9295521e-09 3.3767869e-09 3.2065041e-09 -507.8743 0 620241 -507.8743 -507.8743 -7.36831e-10 -1.6247116e-10 -1.4705974e-09 -5.7742449e-10 -507.8743 0 Loop time of 2.26206 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 = -507.872276675 -507.874302846 -507.874302846 Force two-norm initial, final = 0.663971 1.75306e-12 Force max component initial, final = 0.603998 1.16076e-12 Final line search alpha, max atom move = 1 1.16076e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8759 | 1.8759 | 1.8759 | 0.0 | 82.93 Neigh | 0.19411 | 0.19411 | 0.19411 | 0.0 | 8.58 Comm | 0.053216 | 0.053216 | 0.053216 | 0.0 | 2.35 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.05 Other | | 0.1374 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37454 ave 37454 max 37454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37454 Ave neighs/atom = 322.879 Neighbor list builds = 212 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 : 620241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620241 -507.8052 -507.8052 257.65577 -56.821828 169.03297 660.75617 -507.8052 0 620300 -507.80668 -507.80668 -7.6676996 -44.02326 -0.6478174 21.667978 -507.80668 0 620400 -507.80671 -507.80671 -2.5576505 -2.6231307 -4.6740867 -0.37573425 -507.80671 0 620500 -507.80671 -507.80671 0.13428628 -0.017542983 0.38642008 0.033981736 -507.80671 0 620600 -507.80671 -507.80671 0.041554921 0.048205016 0.054583211 0.021876534 -507.80671 0 620700 -507.80671 -507.80671 1.4363402e-05 -2.6030808e-05 7.5713905e-05 -6.5928906e-06 -507.80671 0 620800 -507.80671 -507.80671 -1.2255737e-07 -3.8081453e-07 6.8841931e-08 -5.5699529e-08 -507.80671 0 620828 -507.80671 -507.80671 -3.6440276e-08 8.3977465e-09 -6.1441721e-08 -5.6276853e-08 -507.80671 0 Loop time of 1.48083 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.80520496 -507.806711918 -507.806711918 Force two-norm initial, final = 0.564664 6.65844e-11 Force max component initial, final = 0.521566 4.85083e-11 Final line search alpha, max atom move = 1 4.85083e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2913 | 1.2913 | 1.2913 | 0.0 | 87.20 Neigh | 0.060526 | 0.060526 | 0.060526 | 0.0 | 4.09 Comm | 0.032494 | 0.032494 | 0.032494 | 0.0 | 2.19 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.06 Other | | 0.0954 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620828 -507.7544 -507.7544 219.12083 26.103673 127.30821 503.9506 -507.7544 0 620900 -507.75526 -507.75526 5.3528541 5.2720213 5.3867343 5.3998066 -507.75526 0 621000 -507.75526 -507.75526 -0.37089614 -0.36320191 -0.58732265 -0.16216386 -507.75526 0 621100 -507.75526 -507.75526 -0.0084287495 -0.00051754266 -0.01739711 -0.007371596 -507.75526 0 621200 -507.75526 -507.75526 3.8730657e-08 3.1795082e-07 -2.8696301e-07 8.5204156e-08 -507.75526 0 621299 -507.75526 -507.75526 -9.3034724e-08 -2.5564715e-08 -1.1201482e-07 -1.4152464e-07 -507.75526 0 Loop time of 1.1238 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.754404789 -507.755262457 -507.755262457 Force two-norm initial, final = 0.427921 1.44962e-10 Force max component initial, final = 0.39788 1.1174e-10 Final line search alpha, max atom move = 1 1.1174e-10 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0006 | 1.0006 | 1.0006 | 0.0 | 89.03 Neigh | 0.025934 | 0.025934 | 0.025934 | 0.0 | 2.31 Comm | 0.023829 | 0.023829 | 0.023829 | 0.0 | 2.12 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.06 Other | | 0.07275 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37426 ave 37426 max 37426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37426 Ave neighs/atom = 322.638 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621299 -507.72161 -507.72161 129.77454 19.685282 69.256285 300.38206 -507.72161 0 621300 -507.72162 -507.72162 -63.875735 -100.51781 -80.330449 -10.778944 -507.72162 0 621400 -507.72189 -507.72189 1.2408613 4.0266008 0.0043337455 -0.30835045 -507.72189 0 621500 -507.72189 -507.72189 0.25836538 -0.32681488 1.4328553 -0.33094423 -507.72189 0 621600 -507.72189 -507.72189 0.33961374 0.36737407 0.33689078 0.31457638 -507.72189 0 621700 -507.72189 -507.72189 0.067460912 -0.021582592 0.15038727 0.073578057 -507.72189 0 621800 -507.72189 -507.72189 4.6494992e-07 -2.0759662e-05 1.7527726e-05 4.6267867e-06 -507.72189 0 621900 -507.72189 -507.72189 6.8726293e-08 6.0676415e-08 8.0657594e-08 6.4844868e-08 -507.72189 0 621921 -507.72189 -507.72189 -9.4763101e-08 -1.1241088e-07 -1.1959367e-07 -5.2284748e-08 -507.72189 0 Loop time of 1.53041 on 1 procs for 622 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.721607997 -507.721890627 -507.721890627 Force two-norm initial, final = 0.252255 1.43304e-10 Force max component initial, final = 0.237205 9.44512e-11 Final line search alpha, max atom move = 1 9.44512e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3626 | 1.3626 | 1.3626 | 0.0 | 89.03 Neigh | 0.03387 | 0.03387 | 0.03387 | 0.0 | 2.21 Comm | 0.032139 | 0.032139 | 0.032139 | 0.0 | 2.10 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.06 Other | | 0.1008 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 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 : 621921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621921 -507.70659 -507.70659 18.095025 -22.67332 0.58083364 76.377561 -507.70659 0 622000 -507.70662 -507.70662 0.0069105218 -0.37254257 -0.46802948 0.86130361 -507.70662 0 622100 -507.70662 -507.70662 0.27344131 0.73907805 -0.34128747 0.42253335 -507.70662 0 622200 -507.70662 -507.70662 0.043642899 -0.14383219 0.29882876 -0.024067876 -507.70662 0 622300 -507.70662 -507.70662 0.0032956063 0.0014377525 -0.023614421 0.032063488 -507.70662 0 622400 -507.70662 -507.70662 -8.3399735e-05 -7.3875563e-05 6.4252993e-05 -0.00024057663 -507.70662 0 622500 -507.70662 -507.70662 -4.9069042e-08 1.0187885e-07 -1.1059645e-06 8.5687857e-07 -507.70662 0 622600 -507.70662 -507.70662 -3.1869709e-09 -5.7895462e-10 -1.2023116e-08 3.0411577e-09 -507.70662 0 622641 -507.70662 -507.70662 1.9877083e-09 -5.52955e-10 3.0841111e-09 3.4319689e-09 -507.70662 0 Loop time of 1.7164 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 = -507.706592613 -507.706616066 -507.706616066 Force two-norm initial, final = 0.0652948 6.37769e-12 Force max component initial, final = 0.0603208 2.71044e-12 Final line search alpha, max atom move = 1 2.71044e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5466 | 1.5466 | 1.5466 | 0.0 | 90.11 Neigh | 0.019528 | 0.019528 | 0.019528 | 0.0 | 1.14 Comm | 0.035529 | 0.035529 | 0.035529 | 0.0 | 2.07 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.06 Other | | 0.1135 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622641 -507.70998 -507.70998 -93.73257 -61.623823 -70.341776 -149.23211 -507.70998 0 622700 -507.71016 -507.71016 -4.2132146 -6.9511892 1.7978412 -7.4862957 -507.71016 0 622800 -507.71016 -507.71016 -1.4871271 0.87541271 -0.011517005 -5.325277 -507.71016 0 622900 -507.71017 -507.71017 2.1945793 2.2977106 0.65322846 3.6327988 -507.71017 0 623000 -507.71017 -507.71017 -1.9728182 -2.0373137 -1.9201319 -1.961009 -507.71017 0 623100 -507.71017 -507.71017 -0.013192207 -0.0022799598 -0.044430064 0.0071334022 -507.71017 0 623200 -507.71017 -507.71017 0.00044484004 -0.00013841547 -0.002474647 0.0039475826 -507.71017 0 623300 -507.71017 -507.71017 0.00089536752 0.0017950684 0.00040032164 0.00049071249 -507.71017 0 623400 -507.71017 -507.71017 -2.0440769e-08 1.4594626e-07 5.2821534e-07 -7.354839e-07 -507.71017 0 623500 -507.71017 -507.71017 4.8228439e-09 -1.2501407e-08 1.9202738e-08 7.767201e-09 -507.71017 0 623600 -507.71017 -507.71017 -3.9258489e-09 6.0306669e-10 -6.0844953e-09 -6.2961181e-09 -507.71017 0 623634 -507.71017 -507.71017 -9.8732094e-10 -2.4015666e-09 7.8630078e-10 -1.346697e-09 -507.71017 0 Loop time of 2.38149 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.709977686 -507.710166089 -507.710166089 Force two-norm initial, final = 0.151947 2.84166e-12 Force max component initial, final = 0.117861 1.89661e-12 Final line search alpha, max atom move = 1 1.89661e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.158 | 2.158 | 2.158 | 0.0 | 90.62 Neigh | 0.014717 | 0.014717 | 0.014717 | 0.0 | 0.62 Comm | 0.049143 | 0.049143 | 0.049143 | 0.0 | 2.06 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.06 Other | | 0.158 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623634 -507.73301 -507.73301 -175.07068 -39.268559 -134.46015 -351.48332 -507.73301 0 623700 -507.73371 -507.73371 -13.496007 -24.148064 -24.105745 7.7657896 -507.73371 0 623800 -507.73372 -507.73372 -3.2555527 -2.6462314 -0.70703026 -6.4133965 -507.73372 0 623900 -507.73372 -507.73372 4.6813308 3.9191992 3.9148434 6.2099499 -507.73372 0 624000 -507.73372 -507.73372 1.915445 2.9680911 0.87720914 1.9010346 -507.73372 0 624100 -507.73372 -507.73372 -0.0073853289 -0.026507807 0.029237092 -0.024885271 -507.73372 0 624200 -507.73372 -507.73372 -3.1372223e-05 -4.6904466e-05 -1.5372089e-05 -3.1840113e-05 -507.73372 0 624300 -507.73372 -507.73372 2.0535743e-07 2.1171991e-07 1.8050699e-07 2.238454e-07 -507.73372 0 624400 -507.73372 -507.73372 3.1895183e-08 -3.0830521e-08 6.1265797e-08 6.5250274e-08 -507.73372 0 624473 -507.73372 -507.73372 -2.4360841e-09 -4.4418484e-09 -1.4653991e-09 -1.4010047e-09 -507.73372 0 Loop time of 2.06111 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.73301192 -507.733722194 -507.733722194 Force two-norm initial, final = 0.319475 4.81313e-12 Force max component initial, final = 0.277571 3.50723e-12 Final line search alpha, max atom move = 1 3.50723e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8207 | 1.8207 | 1.8207 | 0.0 | 88.33 Neigh | 0.060184 | 0.060184 | 0.060184 | 0.0 | 2.92 Comm | 0.044253 | 0.044253 | 0.044253 | 0.0 | 2.15 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.05 Other | | 0.1347 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 624473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624473 -507.77514 -507.77514 -207.41777 72.156357 -186.84121 -507.56845 -507.77514 0 624500 -507.77641 -507.77641 36.960846 17.625166 59.961585 33.295787 -507.77641 0 624600 -507.77651 -507.77651 2.2289703 -6.1278332 4.5237497 8.2909943 -507.77651 0 624700 -507.77651 -507.77651 0.72262517 3.7019404 -0.46322831 -1.0708365 -507.77651 0 624800 -507.77651 -507.77651 -0.77866903 0.48674667 -1.9664 -0.85635375 -507.77651 0 624900 -507.77651 -507.77651 0.10496402 0.29735683 -0.30855089 0.32608611 -507.77651 0 625000 -507.77651 -507.77651 -0.0039352833 0.000812518 -0.0054432532 -0.0071751147 -507.77651 0 625100 -507.77651 -507.77651 -5.3366726e-06 6.2747908e-06 3.4144262e-05 -5.6429071e-05 -507.77651 0 625200 -507.77651 -507.77651 1.2611666e-06 1.3670227e-06 1.3643243e-06 1.0521529e-06 -507.77651 0 625300 -507.77651 -507.77651 6.3564487e-09 6.995928e-09 8.553796e-09 3.519622e-09 -507.77651 0 625367 -507.77651 -507.77651 3.870378e-09 6.9851498e-09 -2.9454737e-09 7.5714579e-09 -507.77651 0 Loop time of 2.226 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 = -507.775142398 -507.776512176 -507.776512176 Force two-norm initial, final = 0.457685 9.04245e-12 Force max component initial, final = 0.400759 5.97801e-12 Final line search alpha, max atom move = 1 5.97801e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9465 | 1.9465 | 1.9465 | 0.0 | 87.44 Neigh | 0.084449 | 0.084449 | 0.084449 | 0.0 | 3.79 Comm | 0.048888 | 0.048888 | 0.048888 | 0.0 | 2.20 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.06 Other | | 0.1447 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625367 -507.83408 -507.83408 -223.96819 176.52927 -236.25784 -612.17602 -507.83408 0 625400 -507.83581 -507.83581 -80.190852 -74.182106 -114.80717 -51.583277 -507.83581 0 625500 -507.83597 -507.83597 -1.9907391 -4.0428082 -1.2279341 -0.701475 -507.83597 0 625600 -507.83597 -507.83597 -0.19427738 -1.3321485 3.5896612 -2.8403448 -507.83597 0 625700 -507.83597 -507.83597 -0.64124994 -0.26917773 -0.12504476 -1.5295273 -507.83597 0 625800 -507.83597 -507.83597 0.00071920428 0.010752847 0.0073487574 -0.015943992 -507.83597 0 625900 -507.83597 -507.83597 -0.00070461336 -0.0004491123 -0.00028116486 -0.0013835629 -507.83597 0 626000 -507.83597 -507.83597 4.6488057e-07 -6.0429231e-05 -4.1111363e-05 0.00010293524 -507.83597 0 626100 -507.83597 -507.83597 2.8472763e-07 3.2734404e-07 2.6228919e-07 2.6454966e-07 -507.83597 0 626200 -507.83597 -507.83597 -3.1150361e-09 -6.1310356e-09 -1.4311234e-09 -1.7829494e-09 -507.83597 0 626292 -507.83597 -507.83597 -9.6698662e-10 1.4264884e-09 7.8455339e-10 -5.1120017e-09 -507.83597 0 Loop time of 2.28514 on 1 procs for 925 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.834077559 -507.835973583 -507.835973583 Force two-norm initial, final = 0.566713 6.98545e-12 Force max component initial, final = 0.483241 4.03533e-12 Final line search alpha, max atom move = 1 4.03533e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0018 | 2.0018 | 2.0018 | 0.0 | 87.60 Neigh | 0.082725 | 0.082725 | 0.082725 | 0.0 | 3.62 Comm | 0.049904 | 0.049904 | 0.049904 | 0.0 | 2.18 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.06 Other | | 0.1492 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 626292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626292 -507.90269 -507.90269 -103.4189 423.26791 -258.28352 -475.24109 -507.90269 0 626300 -507.90353 -507.90353 6.0221184 -27.885232 -67.835531 113.78712 -507.90353 0 626400 -507.90383 -507.90383 0.12811732 -4.2715353 1.0249057 3.6309816 -507.90383 0 626500 -507.90384 -507.90384 0.03174252 -0.07893915 0.82278784 -0.64862113 -507.90384 0 626600 -507.90384 -507.90384 0.026679029 0.029255735 0.0095940485 0.041187304 -507.90384 0 626700 -507.90384 -507.90384 -0.0021021176 -0.000976258 -0.0035384894 -0.0017916054 -507.90384 0 626800 -507.90384 -507.90384 -6.693118e-08 5.7218862e-08 -2.2041388e-07 -3.759852e-08 -507.90384 0 626900 -507.90384 -507.90384 7.8995218e-09 2.3010921e-08 -1.0823523e-08 1.1511167e-08 -507.90384 0 626931 -507.90384 -507.90384 -1.3839311e-09 -4.5750287e-09 -2.2403695e-09 2.6636047e-09 -507.90384 0 Loop time of 1.54206 on 1 procs for 639 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.902685199 -507.903837331 -507.903837331 Force two-norm initial, final = 0.561463 5.12012e-12 Force max component initial, final = 0.375054 3.60935e-12 Final line search alpha, max atom move = 1 3.60935e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3724 | 1.3724 | 1.3724 | 0.0 | 89.00 Neigh | 0.033679 | 0.033679 | 0.033679 | 0.0 | 2.18 Comm | 0.033013 | 0.033013 | 0.033013 | 0.0 | 2.14 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.06 Other | | 0.1019 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626931 -507.96563 -507.96563 37.246354 644.72357 -245.89859 -287.08592 -507.96563 0 627000 -507.96612 -507.96612 1.7030645 1.3826083 2.7302705 0.99631489 -507.96612 0 627100 -507.96612 -507.96612 0.59696059 0.51252739 0.2451462 1.0332082 -507.96612 0 627200 -507.96612 -507.96612 -0.81411523 -0.78488269 -0.5437479 -1.1137151 -507.96612 0 627300 -507.96612 -507.96612 -0.079550883 0.0047664243 -0.18183588 -0.061583195 -507.96612 0 627400 -507.96612 -507.96612 -9.376403e-05 0.00039119657 6.8048654e-05 -0.00074053732 -507.96612 0 627500 -507.96612 -507.96612 5.4753919e-07 -3.2177141e-06 -8.3836819e-08 4.9441685e-06 -507.96612 0 627600 -507.96612 -507.96612 3.1146952e-08 6.7885727e-08 3.6397151e-10 2.5191157e-08 -507.96612 0 627612 -507.96612 -507.96612 1.6965672e-09 1.0341329e-07 -3.7157718e-08 -6.1165866e-08 -507.96612 0 Loop time of 1.66656 on 1 procs for 681 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.965631429 -507.966118624 -507.966118624 Force two-norm initial, final = 0.596225 1.00026e-10 Force max component initial, final = 0.508741 8.15759e-11 Final line search alpha, max atom move = 1 8.15759e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4801 | 1.4801 | 1.4801 | 0.0 | 88.81 Neigh | 0.037294 | 0.037294 | 0.037294 | 0.0 | 2.24 Comm | 0.036014 | 0.036014 | 0.036014 | 0.0 | 2.16 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.06 Other | | 0.112 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627612 -508.01413 -508.01413 75.704846 689.60815 -219.31494 -243.17867 -508.01413 0 627700 -508.01449 -508.01449 -5.4394407 -2.890882 -13.808032 0.38059156 -508.01449 0 627800 -508.0145 -508.0145 -2.0251973 -5.3564531 0.13525819 -0.85439697 -508.0145 0 627900 -508.0145 -508.0145 0.70507097 -0.87138006 1.5628196 1.4237734 -508.0145 0 628000 -508.0145 -508.0145 0.042618773 0.4981295 0.4845358 -0.85480898 -508.0145 0 628100 -508.0145 -508.0145 -0.0036737034 0.023923902 -0.020303172 -0.014641841 -508.0145 0 628200 -508.0145 -508.0145 -0.00042439378 0.00022967002 -0.0014987133 -4.138038e-06 -508.0145 0 628300 -508.0145 -508.0145 -1.3040154e-05 -0.00039736911 0.00025331099 0.00010493766 -508.0145 0 628400 -508.0145 -508.0145 -3.3525691e-07 -6.1573891e-07 -1.3311323e-07 -2.569186e-07 -508.0145 0 628500 -508.0145 -508.0145 -2.7630261e-09 -6.8192651e-09 -6.0034955e-09 4.5336824e-09 -508.0145 0 628533 -508.0145 -508.0145 4.366492e-09 8.8680227e-09 2.5112072e-09 1.7202462e-09 -508.0145 0 Loop time of 2.20788 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 = -508.014126354 -508.014496759 -508.014496759 Force two-norm initial, final = 0.606133 1.01829e-11 Force max component initial, final = 0.544146 6.99527e-12 Final line search alpha, max atom move = 1 6.99527e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9766 | 1.9766 | 1.9766 | 0.0 | 89.52 Neigh | 0.035166 | 0.035166 | 0.035166 | 0.0 | 1.59 Comm | 0.046777 | 0.046777 | 0.046777 | 0.0 | 2.12 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.06 Other | | 0.1478 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 628533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628533 -508.04634 -508.04634 80.686103 651.53363 -184.39787 -225.07745 -508.04634 0 628600 -508.04666 -508.04666 10.817463 22.648887 20.327376 -10.523874 -508.04666 0 628700 -508.04667 -508.04667 0.1884272 -3.4045469 0.14774561 3.8220828 -508.04667 0 628800 -508.04667 -508.04667 -0.40193714 0.15458341 -1.217365 -0.14302985 -508.04667 0 628900 -508.04667 -508.04667 -0.046333539 0.18511586 0.0081307751 -0.33224726 -508.04667 0 629000 -508.04667 -508.04667 -0.00061500116 0.00070694783 -0.0016349579 -0.00091699344 -508.04667 0 629100 -508.04667 -508.04667 -0.00089342245 -0.0010462539 -0.0010548101 -0.00057920334 -508.04667 0 629200 -508.04667 -508.04667 -6.7346531e-06 3.4767612e-05 -9.0865512e-06 -4.588502e-05 -508.04667 0 629300 -508.04667 -508.04667 -9.6283498e-08 4.2845395e-07 -1.6151812e-06 8.9787673e-07 -508.04667 0 629366 -508.04667 -508.04667 1.7339574e-08 2.1272626e-08 1.9269542e-08 1.1476555e-08 -508.04667 0 Loop time of 2.0463 on 1 procs for 833 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.046338104 -508.046670882 -508.046670882 Force two-norm initial, final = 0.56626 2.66779e-11 Force max component initial, final = 0.514102 1.67805e-11 Final line search alpha, max atom move = 1 1.67805e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8015 | 1.8015 | 1.8015 | 0.0 | 88.04 Neigh | 0.064176 | 0.064176 | 0.064176 | 0.0 | 3.14 Comm | 0.044436 | 0.044436 | 0.044436 | 0.0 | 2.17 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.06 Other | | 0.1348 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629366 -508.06248 -508.06248 104.04234 592.08031 -143.59667 -136.3566 -508.06248 0 629400 -508.06264 -508.06264 -9.7236064 -15.366703 -7.6977087 -6.1064073 -508.06264 0 629500 -508.06265 -508.06265 -1.0590275 -1.5752834 -0.38713234 -1.2146667 -508.06265 0 629600 -508.06265 -508.06265 0.16967553 1.5847753 -1.6860519 0.6103032 -508.06265 0 629700 -508.06265 -508.06265 -0.004196356 -0.083061072 0.036932667 0.033539337 -508.06265 0 629800 -508.06265 -508.06265 -0.0026468641 -3.8142855e-05 -0.0040785028 -0.0038239468 -508.06265 0 629900 -508.06265 -508.06265 -1.5909575e-07 -5.8628513e-06 4.3825555e-06 1.0030085e-06 -508.06265 0 629980 -508.06265 -508.06265 -1.7796283e-06 -1.5328701e-06 -1.5338389e-06 -2.272176e-06 -508.06265 0 Loop time of 1.44055 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.062476901 -508.062650798 -508.062650798 Force two-norm initial, final = 0.494101 2.48058e-09 Force max component initial, final = 0.467187 1.79311e-09 Final line search alpha, max atom move = 1 1.79311e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3027 | 1.3027 | 1.3027 | 0.0 | 90.43 Neigh | 0.0099742 | 0.0099742 | 0.0099742 | 0.0 | 0.69 Comm | 0.029975 | 0.029975 | 0.029975 | 0.0 | 2.08 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.06 Other | | 0.09696 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37142 ave 37142 max 37142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37142 Ave neighs/atom = 320.19 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 : 629980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629980 -508.0623 -508.0623 136.55029 492.36566 -111.23724 28.522458 -508.0623 0 630000 -508.06236 -508.06236 -9.0897301 -11.165683 -8.6316589 -7.4718479 -508.06236 0 630100 -508.06236 -508.06236 1.8706602 0.38551162 2.4637727 2.7626963 -508.06236 0 630200 -508.06237 -508.06237 1.1967101 1.416414 0.99193152 1.1817848 -508.06237 0 630300 -508.06237 -508.06237 0.46170869 0.18516855 0.49725889 0.70269863 -508.06237 0 630400 -508.06237 -508.06237 -0.016597313 -0.044068243 -0.0014981537 -0.0042255416 -508.06237 0 630500 -508.06237 -508.06237 -4.7798875e-05 -0.00016100309 -2.8699599e-05 4.6306067e-05 -508.06237 0 630600 -508.06237 -508.06237 -4.0233146e-06 8.1879912e-06 -3.2358757e-05 1.2100822e-05 -508.06237 0 630700 -508.06237 -508.06237 1.6365072e-07 2.5826915e-07 3.8783694e-07 -1.5515392e-07 -508.06237 0 630800 -508.06237 -508.06237 1.7324635e-08 3.5330584e-08 7.8975091e-09 8.7458127e-09 -508.06237 0 630900 -508.06237 -508.06237 -4.1465854e-10 4.9519909e-11 6.5321904e-10 -1.9467146e-09 -508.06237 0 630902 -508.06237 -508.06237 -8.9385978e-10 -3.2509196e-09 -2.3385735e-09 2.9079137e-09 -508.06237 0 Loop time of 2.19943 on 1 procs for 922 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.06230214 -508.062365364 -508.062365364 Force two-norm initial, final = 0.39937 4.24772e-12 Force max component initial, final = 0.388516 2.56493e-12 Final line search alpha, max atom move = 1 2.56493e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9929 | 1.9929 | 1.9929 | 0.0 | 90.61 Neigh | 0.010869 | 0.010869 | 0.010869 | 0.0 | 0.49 Comm | 0.045501 | 0.045501 | 0.045501 | 0.0 | 2.07 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.06 Other | | 0.1487 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630902 -508.04519 -508.04519 144.29154 304.90756 -99.608699 227.57575 -508.04519 0 631000 -508.04553 -508.04553 4.4948635 8.6658627 5.419466 -0.60073831 -508.04553 0 631100 -508.04553 -508.04553 2.6023246 2.5643602 3.1350739 2.1075396 -508.04553 0 631200 -508.04554 -508.04554 1.799813 2.9862022 1.5840607 0.82917628 -508.04554 0 631300 -508.04554 -508.04554 0.49956769 0.70979808 -0.21694254 1.0058475 -508.04554 0 631400 -508.04554 -508.04554 -0.14129241 -0.15110915 -0.35032772 0.077559648 -508.04554 0 631500 -508.04554 -508.04554 -0.00041447379 -0.00040650845 -0.00047957812 -0.00035733478 -508.04554 0 631600 -508.04554 -508.04554 -8.6476987e-05 -0.00014339151 7.4256988e-06 -0.00012346515 -508.04554 0 631615 -508.04554 -508.04554 -9.5213961e-08 -1.2815601e-05 1.2480238e-05 4.9720597e-08 -508.04554 0 Loop time of 1.73779 on 1 procs for 713 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.045188961 -508.045538132 -508.045538132 Force two-norm initial, final = 0.318994 1.59213e-08 Force max component initial, final = 0.240617 1.01137e-08 Final line search alpha, max atom move = 1 1.01137e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5516 | 1.5516 | 1.5516 | 0.0 | 89.29 Neigh | 0.031107 | 0.031107 | 0.031107 | 0.0 | 1.79 Comm | 0.037185 | 0.037185 | 0.037185 | 0.0 | 2.14 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.05 Other | | 0.1168 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37142 ave 37142 max 37142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37142 Ave neighs/atom = 320.19 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631615 -508.01142 -508.01142 128.31783 74.271492 -111.36816 422.05016 -508.01142 0 631700 -508.01243 -508.01243 -59.008477 -91.938557 -39.092334 -45.994539 -508.01243 0 631800 -508.01244 -508.01244 3.6494065 3.5959296 2.5481402 4.8041497 -508.01244 0 631900 -508.01244 -508.01244 0.12615355 -0.084321938 0.66023817 -0.19745557 -508.01244 0 632000 -508.01244 -508.01244 -0.010111099 -0.082933377 -0.069697237 0.12229732 -508.01244 0 632100 -508.01244 -508.01244 0.037946369 -0.060025073 -0.001804434 0.17566861 -508.01244 0 632200 -508.01244 -508.01244 0.0015912679 0.0058928652 0.0019855703 -0.0031046319 -508.01244 0 632300 -508.01244 -508.01244 0.00091928666 0.00063063531 0.0010508937 0.0010763309 -508.01244 0 632400 -508.01244 -508.01244 1.7887473e-07 -1.4081874e-05 1.3702184e-05 9.1631405e-07 -508.01244 0 632500 -508.01244 -508.01244 -7.044843e-10 9.3728832e-10 -5.9331516e-09 2.8824104e-09 -508.01244 0 632515 -508.01244 -508.01244 1.8943944e-09 6.2398641e-09 -5.3778411e-09 4.8211602e-09 -508.01244 0 Loop time of 2.16786 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.011423537 -508.012441388 -508.012441388 Force two-norm initial, final = 0.372416 7.73882e-12 Force max component initial, final = 0.333105 4.92567e-12 Final line search alpha, max atom move = 1 4.92567e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9098 | 1.9098 | 1.9098 | 0.0 | 88.10 Neigh | 0.065402 | 0.065402 | 0.065402 | 0.0 | 3.02 Comm | 0.047245 | 0.047245 | 0.047245 | 0.0 | 2.18 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 0.06 Other | | 0.1439 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37162 ave 37162 max 37162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37162 Ave neighs/atom = 320.362 Neighbor list builds = 71 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632515 -507.96211 -507.96211 103.11319 -131.87502 -118.98245 560.19704 -507.96211 0 632600 -507.96369 -507.96369 32.023634 32.519169 29.480682 34.071051 -507.96369 0 632700 -507.9637 -507.9637 -2.8834087 -5.2135093 -0.6073401 -2.8293766 -507.9637 0 632800 -507.9637 -507.9637 0.95453149 -1.2551104 2.4720021 1.6467027 -507.9637 0 632900 -507.9637 -507.9637 0.14365019 0.13995873 0.13088953 0.16010231 -507.9637 0 633000 -507.9637 -507.9637 0.014539933 -0.0026397669 0.020925744 0.025333822 -507.9637 0 633100 -507.9637 -507.9637 3.0581489e-05 4.7017578e-05 -0.00018635194 0.00023107883 -507.9637 0 633200 -507.9637 -507.9637 -1.1384243e-05 6.7267369e-05 -0.00020893595 0.00010751586 -507.9637 0 633300 -507.9637 -507.9637 -7.33716e-08 -6.6988142e-08 -7.8312686e-08 -7.4813971e-08 -507.9637 0 633390 -507.9637 -507.9637 -1.0015518e-09 -5.3067824e-09 -1.1432806e-09 3.4454077e-09 -507.9637 0 Loop time of 2.13024 on 1 procs for 875 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.962110296 -507.963697349 -507.963697349 Force two-norm initial, final = 0.491752 6.72961e-12 Force max component initial, final = 0.442213 4.1902e-12 Final line search alpha, max atom move = 1 4.1902e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8931 | 1.8931 | 1.8931 | 0.0 | 88.87 Neigh | 0.047739 | 0.047739 | 0.047739 | 0.0 | 2.24 Comm | 0.04564 | 0.04564 | 0.04564 | 0.0 | 2.14 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.06 Other | | 0.1424 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37170 ave 37170 max 37170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37170 Ave neighs/atom = 320.431 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 : 633390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633390 -507.89766 -507.89766 58.041259 -306.36239 -116.65906 597.14522 -507.89766 0 633400 -507.89898 -507.89898 -73.80091 -48.774237 -91.32924 -81.299253 -507.89898 0 633500 -507.8993 -507.8993 0.2726228 0.49255771 0.40884567 -0.083534969 -507.8993 0 633600 -507.8993 -507.8993 -0.096273849 -0.11322689 -0.082707819 -0.092886834 -507.8993 0 633700 -507.8993 -507.8993 -0.18213356 0.020566534 -0.39310212 -0.17386509 -507.8993 0 633800 -507.8993 -507.8993 0.01062128 -0.0082103153 0.02372831 0.016345847 -507.8993 0 633900 -507.8993 -507.8993 2.6690614e-05 1.918198e-05 3.320984e-05 2.7680022e-05 -507.8993 0 634000 -507.8993 -507.8993 3.6707563e-08 9.1361928e-07 -8.4634249e-07 4.28459e-08 -507.8993 0 634100 -507.8993 -507.8993 -7.6822788e-09 -1.1531771e-08 -6.1231733e-09 -5.3918919e-09 -507.8993 0 634200 -507.8993 -507.8993 1.5399321e-09 7.1203376e-09 -5.3153126e-09 2.8147712e-09 -507.8993 0 634300 -507.8993 -507.8993 -3.6725083e-09 4.5656922e-10 -1.2518282e-08 1.0441884e-09 -507.8993 0 634362 -507.8993 -507.8993 3.0352507e-10 4.9700688e-09 -5.4667186e-10 -3.5128217e-09 -507.8993 0 Loop time of 2.31379 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 = -507.897658391 -507.899302012 -507.899302012 Force two-norm initial, final = 0.564076 5.05226e-12 Force max component initial, final = 0.47146 3.92511e-12 Final line search alpha, max atom move = 1 3.92511e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0761 | 2.0761 | 2.0761 | 0.0 | 89.73 Neigh | 0.031708 | 0.031708 | 0.031708 | 0.0 | 1.37 Comm | 0.048874 | 0.048874 | 0.048874 | 0.0 | 2.11 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.00125 | 0.00125 | 0.00125 | 0.0 | 0.05 Other | | 0.1556 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37186 ave 37186 max 37186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37186 Ave neighs/atom = 320.569 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 : 634362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634362 -507.81765 -507.81765 3.1299211 -453.33094 -112.65438 575.37509 -507.81765 0 634400 -507.81902 -507.81902 -69.993038 -113.08559 30.295964 -127.18948 -507.81902 0 634500 -507.81913 -507.81913 0.46037476 3.6660584 -0.023791733 -2.2611424 -507.81913 0 634600 -507.81913 -507.81913 -0.38005305 0.52023699 -0.84831643 -0.81207972 -507.81913 0 634700 -507.81913 -507.81913 0.21442372 0.12532364 0.35170212 0.16624539 -507.81913 0 634800 -507.81913 -507.81913 -0.0039222396 0.0021733339 -0.0099825916 -0.003957461 -507.81913 0 634900 -507.81913 -507.81913 1.0207341e-06 -7.0393704e-06 1.0678415e-05 -5.7684275e-07 -507.81913 0 635000 -507.81913 -507.81913 -3.8332789e-08 -4.1432557e-08 -3.3673428e-08 -3.9892381e-08 -507.81913 0 635100 -507.81913 -507.81913 -3.488107e-08 4.1629787e-09 -6.3352597e-08 -4.5453592e-08 -507.81913 0 635161 -507.81913 -507.81913 -5.9537891e-09 -1.4557737e-08 -4.6806063e-09 1.3769761e-09 -507.81913 0 Loop time of 1.94621 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 = -507.817651951 -507.81912707 -507.81912707 Force two-norm initial, final = 0.60774 1.22992e-11 Force max component initial, final = 0.454333 1.14986e-11 Final line search alpha, max atom move = 1 1.14986e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7273 | 1.7273 | 1.7273 | 0.0 | 88.75 Neigh | 0.047403 | 0.047403 | 0.047403 | 0.0 | 2.44 Comm | 0.041768 | 0.041768 | 0.041768 | 0.0 | 2.15 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.05 Other | | 0.1284 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635161 -507.72384 -507.72384 -18.729696 -557.2457 -101.17733 602.23395 -507.72384 0 635200 -507.72542 -507.72542 -91.520737 -89.911439 -181.34968 -3.3010937 -507.72542 0 635300 -507.7255 -507.7255 -2.880947 -1.0477218 -10.538894 2.9437748 -507.7255 0 635400 -507.7255 -507.7255 1.8374111 0.25039926 2.0420469 3.2197871 -507.7255 0 635500 -507.7255 -507.7255 1.3734699 1.2230648 1.8501914 1.0471535 -507.7255 0 635600 -507.7255 -507.7255 -0.0051669062 -0.024629978 0.015221099 -0.0060918397 -507.7255 0 635700 -507.7255 -507.7255 -0.0050808173 -0.00051553347 -0.021640132 0.0069132137 -507.7255 0 635800 -507.7255 -507.7255 -0.0082977248 -0.0078367276 -0.0070475457 -0.010008901 -507.7255 0 635900 -507.7255 -507.7255 -5.9320957e-05 0.00031110562 0.00078249491 -0.0012715634 -507.7255 0 636000 -507.7255 -507.7255 6.0661514e-09 3.5133263e-08 2.8289314e-09 -1.9763741e-08 -507.7255 0 636059 -507.7255 -507.7255 -1.9110017e-10 1.5526098e-09 -2.5856521e-09 4.5974183e-10 -507.7255 0 Loop time of 2.2272 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.723837917 -507.725498756 -507.725498756 Force two-norm initial, final = 0.675367 3.39635e-12 Force max component initial, final = 0.475585 2.04196e-12 Final line search alpha, max atom move = 1 2.04196e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9865 | 1.9865 | 1.9865 | 0.0 | 89.19 Neigh | 0.041068 | 0.041068 | 0.041068 | 0.0 | 1.84 Comm | 0.047736 | 0.047736 | 0.047736 | 0.0 | 2.14 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.05 Other | | 0.1505 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 636059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636059 -507.67968 -507.67968 31.068843 51.744851 -268.46625 309.92792 -507.67968 0 636100 -507.68003 -507.68003 3.0492789 2.383499 2.0691887 4.695149 -507.68003 0 636200 -507.68005 -507.68005 0.069809279 -0.28897334 -0.082730527 0.5811317 -507.68005 0 636300 -507.68005 -507.68005 0.037371977 0.07810433 0.22232831 -0.18831671 -507.68005 0 636374 -507.68005 -507.68005 -0.015836102 0.013854247 -0.18421635 0.1228538 -507.68005 0 Loop time of 0.78988 on 1 procs for 315 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.679675921 -507.680050909 -507.680050909 Force two-norm initial, final = 0.335075 0.000178024 Force max component initial, final = 0.244774 0.000145515 Final line search alpha, max atom move = 1 0.000145515 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68474 | 0.68474 | 0.68474 | 0.0 | 86.69 Neigh | 0.036184 | 0.036184 | 0.036184 | 0.0 | 4.58 Comm | 0.01762 | 0.01762 | 0.01762 | 0.0 | 2.23 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.01 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.05 Other | | 0.05083 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636374 -507.57319 -507.57319 85.40192 -517.29937 -83.571605 857.07673 -507.57319 0 636400 -507.57655 -507.57655 4.566106 -2.521944 14.364671 1.8555911 -507.57655 0 636500 -507.57679 -507.57679 0.004861423 0.086728115 0.74768419 -0.81982804 -507.57679 0 636600 -507.5768 -507.5768 0.0034969432 -0.14342689 -0.099591397 0.25350912 -507.5768 0 636700 -507.5768 -507.5768 0.00013782707 -0.0028275601 -0.00040772807 0.0036487693 -507.5768 0 636800 -507.5768 -507.5768 2.0733352e-05 1.9135629e-05 1.988436e-05 2.3180066e-05 -507.5768 0 636900 -507.5768 -507.5768 -1.8920851e-10 -1.7712205e-09 5.3514578e-10 6.6844917e-10 -507.5768 0 636982 -507.5768 -507.5768 -1.3390095e-09 8.6474767e-10 1.0783466e-09 -5.9601228e-09 -507.5768 0 Loop time of 1.47594 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.573190726 -507.576795883 -507.576795883 Force two-norm initial, final = 0.830915 5.47195e-12 Force max component initial, final = 0.676952 4.70701e-12 Final line search alpha, max atom move = 1 4.70701e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.313 | 1.313 | 1.313 | 0.0 | 88.96 Neigh | 0.033191 | 0.033191 | 0.033191 | 0.0 | 2.25 Comm | 0.031357 | 0.031357 | 0.031357 | 0.0 | 2.12 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.05 Other | | 0.09744 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636982 -507.47682 -507.47682 47.127587 -565.01507 -107.39871 813.79655 -507.47682 0 637000 -507.47989 -507.47989 -123.09581 -205.61787 -3.1077077 -160.56184 -507.47989 0 637100 -507.48025 -507.48025 8.4439727 -8.7676585 -2.8010624 36.900639 -507.48025 0 637200 -507.48025 -507.48025 -0.013740578 -1.223513 1.0231388 0.15915246 -507.48025 0 637300 -507.48025 -507.48025 3.3767839e-05 -0.037556901 0.02956698 0.0080912249 -507.48025 0 637400 -507.48025 -507.48025 -1.8487438e-06 -0.00017676966 -0.00013625323 0.00030747666 -507.48025 0 637500 -507.48025 -507.48025 3.6946392e-08 -1.4280205e-08 4.4818335e-08 8.0301046e-08 -507.48025 0 637575 -507.48025 -507.48025 1.4884057e-08 7.4515451e-09 1.5780527e-08 2.1420099e-08 -507.48025 0 Loop time of 1.47138 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 = -507.476818976 -507.480253213 -507.480253213 Force two-norm initial, final = 0.824255 2.20937e-11 Force max component initial, final = 0.642936 1.69211e-11 Final line search alpha, max atom move = 1 1.69211e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2912 | 1.2912 | 1.2912 | 0.0 | 87.76 Neigh | 0.050796 | 0.050796 | 0.050796 | 0.0 | 3.45 Comm | 0.031967 | 0.031967 | 0.031967 | 0.0 | 2.17 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.05 Other | | 0.09643 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 637575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637575 -507.38995 -507.38995 -40.469658 -603.0414 -152.3276 633.96003 -507.38995 0 637600 -507.39208 -507.39208 -13.880895 -65.193824 48.140999 -24.58986 -507.39208 0 637700 -507.39225 -507.39225 -8.0128686 -3.6889892 -15.816897 -4.5327192 -507.39225 0 637800 -507.39225 -507.39225 -0.28458446 0.067829196 -1.0317175 0.1101349 -507.39225 0 637900 -507.39225 -507.39225 -0.039563716 0.0075001682 -0.12298612 -0.0032051968 -507.39225 0 638000 -507.39225 -507.39225 0.052659364 -0.050659514 0.082200679 0.12643693 -507.39225 0 638100 -507.39225 -507.39225 0.00070098793 -0.001807782 0.00062977662 0.0032809692 -507.39225 0 638200 -507.39225 -507.39225 0.0014642339 0.0011403375 0.00056536687 0.0026869972 -507.39225 0 638300 -507.39225 -507.39225 -0.00013726702 0.0037775629 -0.0010949706 -0.0030943934 -507.39225 0 638400 -507.39225 -507.39225 7.0477161e-08 2.0514122e-07 -2.0300061e-07 2.0929087e-07 -507.39225 0 638500 -507.39225 -507.39225 1.3509166e-08 2.6576846e-08 1.0773737e-08 3.1769159e-09 -507.39225 0 638598 -507.39225 -507.39225 -2.9318709e-09 -3.0922664e-09 -3.6330931e-10 -5.340037e-09 -507.39225 0 Loop time of 2.48763 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.389954646 -507.392253855 -507.392253855 Force two-norm initial, final = 0.730977 5.96645e-12 Force max component initial, final = 0.500981 4.21942e-12 Final line search alpha, max atom move = 1 4.21942e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2173 | 2.2173 | 2.2173 | 0.0 | 89.13 Neigh | 0.050521 | 0.050521 | 0.050521 | 0.0 | 2.03 Comm | 0.052685 | 0.052685 | 0.052685 | 0.0 | 2.12 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.05 Other | | 0.1656 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638598 -507.31326 -507.31326 -70.346288 -535.67829 -169.32137 493.96079 -507.31326 0 638600 -507.31338 -507.31338 -191.13617 -129.91084 -188.41808 -255.07958 -507.31338 0 638700 -507.31475 -507.31475 10.868749 17.443059 27.579799 -12.416611 -507.31475 0 638800 -507.31476 -507.31476 -0.041375949 0.089317444 0.058805981 -0.27225127 -507.31476 0 638900 -507.31476 -507.31476 -0.0094842842 -0.024660708 -0.0012871829 -0.002504962 -507.31476 0 639000 -507.31476 -507.31476 1.8026067e-07 -2.8300603e-05 2.8617998e-05 2.2338749e-07 -507.31476 0 639100 -507.31476 -507.31476 -1.1470421e-08 -1.1786443e-08 -8.6391162e-09 -1.3985702e-08 -507.31476 0 639134 -507.31476 -507.31476 -3.5548155e-09 -5.6391726e-09 -1.3979962e-09 -3.6272778e-09 -507.31476 0 Loop time of 1.34145 on 1 procs for 536 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.313259809 -507.314760842 -507.314760842 Force two-norm initial, final = 0.614527 8.93421e-12 Force max component initial, final = 0.423384 4.45824e-12 Final line search alpha, max atom move = 1 4.45824e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.15 | 1.15 | 1.15 | 0.0 | 85.73 Neigh | 0.074502 | 0.074502 | 0.074502 | 0.0 | 5.55 Comm | 0.030399 | 0.030399 | 0.030399 | 0.0 | 2.27 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.05 Other | | 0.08568 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639134 -507.24985 -507.24985 -50.659229 -389.03456 -158.17474 395.23161 -507.24985 0 639200 -507.2508 -507.2508 0.86288207 3.0388848 0.39175227 -0.84199081 -507.2508 0 639300 -507.25081 -507.25081 0.85655645 2.9016773 -0.72102127 0.38901334 -507.25081 0 639400 -507.25081 -507.25081 0.64390536 0.62077249 0.93746083 0.37348275 -507.25081 0 639500 -507.25081 -507.25081 0.00087781794 -0.0015009695 0.0029609887 0.0011734346 -507.25081 0 639600 -507.25081 -507.25081 0.00038016386 0.00058029928 8.1478453e-05 0.00047871383 -507.25081 0 639700 -507.25081 -507.25081 8.2285694e-07 2.559482e-05 1.2042428e-06 -2.4330492e-05 -507.25081 0 639800 -507.25081 -507.25081 -3.0195533e-07 -3.3078949e-07 -2.7603146e-07 -2.9904503e-07 -507.25081 0 639900 -507.25081 -507.25081 -2.2436349e-09 -4.7708936e-09 -2.4812703e-09 5.2125923e-10 -507.25081 0 639906 -507.25081 -507.25081 -2.322858e-10 4.0961086e-10 9.0233944e-10 -2.0088077e-09 -507.25081 0 Loop time of 1.89461 on 1 procs for 772 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.249849877 -507.250806805 -507.250806805 Force two-norm initial, final = 0.475046 3.00308e-12 Force max component initial, final = 0.312417 1.58779e-12 Final line search alpha, max atom move = 1 1.58779e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6818 | 1.6818 | 1.6818 | 0.0 | 88.77 Neigh | 0.04614 | 0.04614 | 0.04614 | 0.0 | 2.44 Comm | 0.04041 | 0.04041 | 0.04041 | 0.0 | 2.13 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.05 Other | | 0.125 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 639906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639906 -507.20269 -507.20269 -2.6220727 -201.04194 -125.65045 318.82617 -507.20269 0 640000 -507.20326 -507.20326 1.3158328 -1.0403632 4.1287736 0.85908795 -507.20326 0 640100 -507.20326 -507.20326 0.4187961 -0.30305734 1.131455 0.42799063 -507.20326 0 640200 -507.20326 -507.20326 -0.32146989 -0.31071539 -0.18300674 -0.47068755 -507.20326 0 640300 -507.20326 -507.20326 0.00021205804 0.00052840204 0.00024099709 -0.00013322502 -507.20326 0 640400 -507.20326 -507.20326 2.0540168e-05 2.5271567e-05 1.769895e-05 1.8649987e-05 -507.20326 0 640500 -507.20326 -507.20326 -1.0534071e-09 -2.0791722e-09 4.1262897e-08 -4.2343946e-08 -507.20326 0 640600 -507.20326 -507.20326 2.439693e-08 3.4902301e-08 2.4443987e-08 1.3844502e-08 -507.20326 0 640700 -507.20326 -507.20326 2.0442416e-10 3.3557953e-09 3.6800078e-10 -3.1105236e-09 -507.20326 0 640738 -507.20326 -507.20326 -3.3191084e-10 -7.6023207e-10 -1.7963345e-09 1.560834e-09 -507.20326 0 Loop time of 2.03535 on 1 procs for 832 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.202692178 -507.203258451 -507.203258451 Force two-norm initial, final = 0.329813 3.18123e-12 Force max component initial, final = 0.252049 1.42025e-12 Final line search alpha, max atom move = 1 1.42025e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8193 | 1.8193 | 1.8193 | 0.0 | 89.39 Neigh | 0.037822 | 0.037822 | 0.037822 | 0.0 | 1.86 Comm | 0.042607 | 0.042607 | 0.042607 | 0.0 | 2.09 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.05 Other | | 0.1343 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640738 -507.17345 -507.17345 35.185263 -48.62796 -80.06718 234.25093 -507.17345 0 640800 -507.17369 -507.17369 -3.1107509 -19.626671 3.7153678 6.5790508 -507.17369 0 640900 -507.1737 -507.1737 1.9844028 -0.15383114 -0.50518866 6.6122283 -507.1737 0 641000 -507.1737 -507.1737 0.64066577 -0.59525954 0.64373024 1.8735266 -507.1737 0 641100 -507.1737 -507.1737 0.37242324 0.57115085 0.19717338 0.34894549 -507.1737 0 641200 -507.1737 -507.1737 -0.0049775639 -0.0041746479 -0.0065065165 -0.0042515272 -507.1737 0 641300 -507.1737 -507.1737 -9.2114054e-06 -6.1435511e-06 -1.4182583e-05 -7.3080821e-06 -507.1737 0 641400 -507.1737 -507.1737 -4.6247123e-08 5.7289732e-07 -4.5792542e-07 -2.5371327e-07 -507.1737 0 641500 -507.1737 -507.1737 -6.4895282e-08 -9.2953359e-08 -3.0317426e-08 -7.1415061e-08 -507.1737 0 641600 -507.1737 -507.1737 -9.7118261e-10 2.9281047e-09 -2.2152728e-09 -3.6263797e-09 -507.1737 0 641614 -507.1737 -507.1737 2.2042496e-10 -1.4405921e-10 -2.3060465e-10 1.0359387e-09 -507.1737 0 Loop time of 2.14324 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 = -507.173447601 -507.173704589 -507.173704589 Force two-norm initial, final = 0.209591 1.71315e-12 Force max component initial, final = 0.185209 8.1907e-13 Final line search alpha, max atom move = 1 8.1907e-13 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9039 | 1.9039 | 1.9039 | 0.0 | 88.83 Neigh | 0.051114 | 0.051114 | 0.051114 | 0.0 | 2.38 Comm | 0.045485 | 0.045485 | 0.045485 | 0.0 | 2.12 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.06 Other | | 0.1413 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 641614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641614 -507.16176 -507.16176 37.838238 20.189433 -29.033518 122.3588 -507.16176 0 641700 -507.16181 -507.16181 -0.10490004 -0.62859094 -2.2137266 2.5276174 -507.16181 0 641800 -507.16181 -507.16181 0.99472477 0.30905613 1.7201519 0.95496622 -507.16181 0 641900 -507.16181 -507.16181 0.12619359 0.41905113 0.62172114 -0.6621915 -507.16181 0 642000 -507.16181 -507.16181 0.013522024 -0.024256599 -0.018648402 0.083471073 -507.16181 0 642100 -507.16181 -507.16181 -0.00010810416 0.00080292555 0.00012920811 -0.0012564461 -507.16181 0 642200 -507.16181 -507.16181 -2.5530852e-08 3.9795955e-07 2.7098092e-07 -7.4553303e-07 -507.16181 0 642300 -507.16181 -507.16181 1.2326417e-08 1.5932418e-08 1.0645825e-08 1.0401008e-08 -507.16181 0 642343 -507.16181 -507.16181 3.5435819e-10 3.4650157e-09 3.6471845e-09 -6.0491257e-09 -507.16181 0 Loop time of 1.76955 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 = -507.161761236 -507.161809966 -507.161809966 Force two-norm initial, final = 0.103587 6.47728e-12 Force max component initial, final = 0.0967529 4.7833e-12 Final line search alpha, max atom move = 1 4.7833e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.594 | 1.594 | 1.594 | 0.0 | 90.08 Neigh | 0.019569 | 0.019569 | 0.019569 | 0.0 | 1.11 Comm | 0.036705 | 0.036705 | 0.036705 | 0.0 | 2.07 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.05 Other | | 0.1181 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642343 -507.1674 -507.1674 36.216759 86.095174 22.287392 0.26771089 -507.1674 0 642400 -507.16742 -507.16742 0.49371566 0.15979811 0.40018775 0.92116111 -507.16742 0 642500 -507.16742 -507.16742 -0.37006649 0.77700428 -0.84791164 -1.0392921 -507.16742 0 642600 -507.16742 -507.16742 0.046297385 0.059465059 0.015895564 0.063531532 -507.16742 0 642700 -507.16742 -507.16742 0.00046298064 -0.0030774978 -0.0012238314 0.0056902711 -507.16742 0 642800 -507.16742 -507.16742 -2.2668593e-07 -2.2550071e-07 -2.4166631e-07 -2.1289077e-07 -507.16742 0 642900 -507.16742 -507.16742 -4.8895153e-09 1.8162885e-09 -1.1968296e-08 -4.5165384e-09 -507.16742 0 642930 -507.16742 -507.16742 -1.8116584e-09 -4.0072241e-09 -2.7934451e-09 1.365694e-09 -507.16742 0 Loop time of 1.40382 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.167400362 -507.167422977 -507.167422977 Force two-norm initial, final = 0.0742386 5.02977e-12 Force max component initial, final = 0.0680825 3.16879e-12 Final line search alpha, max atom move = 1 3.16879e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.276 | 1.276 | 1.276 | 0.0 | 90.90 Neigh | 0.0048289 | 0.0048289 | 0.0048289 | 0.0 | 0.34 Comm | 0.028528 | 0.028528 | 0.028528 | 0.0 | 2.03 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.05 Other | | 0.09355 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 642930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642930 -507.19218 -507.19218 25.408345 146.4638 67.962985 -138.20175 -507.19218 0 643000 -507.19239 -507.19239 -5.3407759 -13.346501 5.8399774 -8.515804 -507.19239 0 643100 -507.19239 -507.19239 -0.0052968856 -0.24214553 -0.48654884 0.71280372 -507.19239 0 643200 -507.19239 -507.19239 0.086261671 -0.1531532 0.23263236 0.17930585 -507.19239 0 643300 -507.19239 -507.19239 -0.033326935 0.15169011 -0.15924317 -0.092427744 -507.19239 0 643400 -507.19239 -507.19239 -0.00081227177 0.0026708972 -0.0048365081 -0.00027120442 -507.19239 0 643500 -507.19239 -507.19239 -4.1162447e-07 3.3724439e-06 -4.6953767e-06 8.8059377e-08 -507.19239 0 643600 -507.19239 -507.19239 -1.6891972e-08 -5.4442986e-08 -2.1305508e-08 2.5072576e-08 -507.19239 0 643700 -507.19239 -507.19239 -4.7169067e-09 -9.1745027e-10 -7.8602127e-09 -5.3730571e-09 -507.19239 0 643783 -507.19239 -507.19239 1.8865992e-09 3.9965231e-09 2.2190976e-09 -5.5582322e-10 -507.19239 0 Loop time of 2.10685 on 1 procs for 853 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.192182597 -507.192389377 -507.192389377 Force two-norm initial, final = 0.179773 4.23862e-12 Force max component initial, final = 0.115822 3.16013e-12 Final line search alpha, max atom move = 1 3.16013e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8901 | 1.8901 | 1.8901 | 0.0 | 89.71 Neigh | 0.031425 | 0.031425 | 0.031425 | 0.0 | 1.49 Comm | 0.043967 | 0.043967 | 0.043967 | 0.0 | 2.09 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.05 Other | | 0.14 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643783 -507.23741 -507.23741 39.475819 278.62786 103.89435 -264.09476 -507.23741 0 643800 -507.23791 -507.23791 -59.155647 -39.720283 -32.136934 -105.60972 -507.23791 0 643900 -507.23797 -507.23797 1.3569154 4.8961685 1.916204 -2.7416263 -507.23797 0 644000 -507.23797 -507.23797 -0.3682384 -1.4030232 0.27715752 0.021150474 -507.23797 0 644100 -507.23797 -507.23797 -0.12145225 -0.43716479 -0.32513929 0.39794733 -507.23797 0 644200 -507.23797 -507.23797 -0.0021919661 -0.0059953987 0.0033455323 -0.003926032 -507.23797 0 644300 -507.23797 -507.23797 0.00030224217 0.00089337909 -0.00039153762 0.00040488505 -507.23797 0 644400 -507.23797 -507.23797 -1.5963054e-07 -5.2681657e-07 -5.1881753e-08 9.9806686e-08 -507.23797 0 644500 -507.23797 -507.23797 -4.0673876e-09 -5.625076e-09 -4.2288734e-09 -2.3482135e-09 -507.23797 0 644519 -507.23797 -507.23797 3.4160678e-09 6.0165384e-09 1.8162833e-09 2.4153817e-09 -507.23797 0 Loop time of 1.81259 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.2374131 -507.2379732 -507.2379732 Force two-norm initial, final = 0.33012 6.81512e-12 Force max component initial, final = 0.220322 4.75674e-12 Final line search alpha, max atom move = 1 4.75674e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6099 | 1.6099 | 1.6099 | 0.0 | 88.82 Neigh | 0.045439 | 0.045439 | 0.045439 | 0.0 | 2.51 Comm | 0.038423 | 0.038423 | 0.038423 | 0.0 | 2.12 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.05 Other | | 0.1177 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 644519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644519 -507.30215 -507.30215 59.940153 433.05665 125.89469 -379.13087 -507.30215 0 644600 -507.30316 -507.30316 8.185779 6.6293383 -28.432551 46.36055 -507.30316 0 644700 -507.30319 -507.30319 2.6266354 3.8722346 1.1613746 2.846297 -507.30319 0 644800 -507.30319 -507.30319 -0.42832324 -2.814006 0.019926965 1.5091093 -507.30319 0 644900 -507.30319 -507.30319 -0.41660764 0.35581842 -0.61063592 -0.99500542 -507.30319 0 645000 -507.30319 -507.30319 -0.11940107 -0.16715958 -0.069515186 -0.12152845 -507.30319 0 645100 -507.30319 -507.30319 -0.0052331807 -0.021208937 0.0080087605 -0.0024993655 -507.30319 0 645200 -507.30319 -507.30319 -0.0011088515 0.00072291227 -0.0020641077 -0.001985359 -507.30319 0 645300 -507.30319 -507.30319 -1.9940682e-07 2.1654808e-05 -1.1965642e-05 -1.0287386e-05 -507.30319 0 645400 -507.30319 -507.30319 -8.463441e-09 1.0539417e-08 -1.3500569e-08 -2.2429171e-08 -507.30319 0 645444 -507.30319 -507.30319 -2.4430713e-08 -3.970065e-08 -1.2731144e-08 -2.0860345e-08 -507.30319 0 Loop time of 2.33603 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.302146614 -507.30318599 -507.30318599 Force two-norm initial, final = 0.484727 5.0545e-11 Force max component initial, final = 0.342398 3.1382e-11 Final line search alpha, max atom move = 1 3.1382e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0547 | 2.0547 | 2.0547 | 0.0 | 87.96 Neigh | 0.078814 | 0.078814 | 0.078814 | 0.0 | 3.37 Comm | 0.050121 | 0.050121 | 0.050121 | 0.0 | 2.15 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.05 Other | | 0.151 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 645444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645444 -507.38385 -507.38385 58.959732 548.46308 129.24596 -500.82984 -507.38385 0 645500 -507.38546 -507.38546 16.148314 51.359243 25.671006 -28.585306 -507.38546 0 645600 -507.38552 -507.38552 -0.030251839 0.32079225 0.11252513 -0.5240729 -507.38552 0 645700 -507.38552 -507.38552 0.11830287 0.09027765 -0.14189661 0.40652757 -507.38552 0 645800 -507.38552 -507.38552 0.024872507 -0.37798683 0.71334583 -0.26074148 -507.38552 0 645900 -507.38552 -507.38552 -0.024260086 -0.0014854708 -0.082192808 0.010898019 -507.38552 0 646000 -507.38552 -507.38552 -0.00023213668 -0.00020210823 -0.00031942285 -0.00017487895 -507.38552 0 646100 -507.38552 -507.38552 -8.0050224e-06 -1.9304529e-05 2.4422817e-05 -2.9133355e-05 -507.38552 0 646200 -507.38552 -507.38552 9.2707336e-08 1.076295e-07 6.6413299e-08 1.0407921e-07 -507.38552 0 646300 -507.38552 -507.38552 6.8568655e-09 -2.8580808e-08 1.5571205e-08 3.35802e-08 -507.38552 0 646378 -507.38552 -507.38552 3.4229597e-09 -3.8922716e-09 1.8364099e-09 1.2324741e-08 -507.38552 0 Loop time of 2.35489 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.383846883 -507.385518752 -507.385518752 Force two-norm initial, final = 0.619109 1.05747e-11 Force max component initial, final = 0.433586 9.74418e-12 Final line search alpha, max atom move = 1 9.74418e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0769 | 2.0769 | 2.0769 | 0.0 | 88.19 Neigh | 0.073616 | 0.073616 | 0.073616 | 0.0 | 3.13 Comm | 0.050258 | 0.050258 | 0.050258 | 0.0 | 2.13 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.05 Other | | 0.1526 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646378 -507.47957 -507.47957 18.269672 592.57163 111.61691 -649.37952 -507.47957 0 646400 -507.48183 -507.48183 25.215125 -24.057641 78.697792 21.005226 -507.48183 0 646500 -507.48212 -507.48212 2.3557455 5.339266 4.2077232 -2.4797527 -507.48212 0 646600 -507.48212 -507.48212 0.52655134 2.0035633 0.83823522 -1.2621445 -507.48212 0 646700 -507.48212 -507.48212 -0.068737731 -0.075425835 -0.057491892 -0.073295466 -507.48212 0 646800 -507.48212 -507.48212 0.004877749 0.0062194684 0.0033391719 0.0050746068 -507.48212 0 646900 -507.48212 -507.48212 1.6688139e-07 -3.7333428e-07 1.1193811e-06 -2.4540261e-07 -507.48212 0 647000 -507.48212 -507.48212 1.0127173e-08 1.0398623e-08 1.0851027e-08 9.1318704e-09 -507.48212 0 647035 -507.48212 -507.48212 -5.3906414e-09 -5.279074e-09 -6.0713249e-09 -4.8215251e-09 -507.48212 0 Loop time of 1.60151 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.479571888 -507.482120278 -507.482120278 Force two-norm initial, final = 0.7293 8.50702e-12 Force max component initial, final = 0.513283 4.79823e-12 Final line search alpha, max atom move = 1 4.79823e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4295 | 1.4295 | 1.4295 | 0.0 | 89.26 Neigh | 0.034163 | 0.034163 | 0.034163 | 0.0 | 2.13 Comm | 0.033292 | 0.033292 | 0.033292 | 0.0 | 2.08 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.05 Other | | 0.1035 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647035 -507.58761 -507.58761 -76.618881 537.99079 78.216493 -846.06392 -507.58761 0 647100 -507.59126 -507.59126 -50.08714 -25.991431 -14.121483 -110.14851 -507.59126 0 647200 -507.59141 -507.59141 -11.156452 -9.4862481 -9.6625374 -14.320569 -507.59141 0 647300 -507.59142 -507.59142 8.9447341 10.684752 11.062593 5.0868576 -507.59142 0 647400 -507.59142 -507.59142 0.033049983 0.087801148 -0.053804166 0.065152966 -507.59142 0 647500 -507.59142 -507.59142 5.4345628e-05 0.00031969484 -0.00027886261 0.00012220466 -507.59142 0 647600 -507.59142 -507.59142 1.2797644e-07 -1.0807157e-06 -5.4735627e-07 2.0120013e-06 -507.59142 0 647700 -507.59142 -507.59142 -1.4660766e-08 -5.6738926e-09 1.7927802e-08 -5.6236208e-08 -507.59142 0 647745 -507.59142 -507.59142 3.194609e-10 -1.4484773e-09 -5.9782792e-10 3.0046879e-09 -507.59142 0 Loop time of 1.821 on 1 procs for 710 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.587611687 -507.591421013 -507.591421013 Force two-norm initial, final = 0.830675 3.81456e-12 Force max component initial, final = 0.668604 2.37469e-12 Final line search alpha, max atom move = 1 2.37469e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5954 | 1.5954 | 1.5954 | 0.0 | 87.61 Neigh | 0.06878 | 0.06878 | 0.06878 | 0.0 | 3.78 Comm | 0.03932 | 0.03932 | 0.03932 | 0.0 | 2.16 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.05 Other | | 0.1164 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 647745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647745 -507.70717 -507.70717 -125.88406 488.69832 67.401645 -933.75216 -507.70717 0 647800 -507.71085 -507.71085 17.101283 31.651361 22.233439 -2.5809498 -507.71085 0 647900 -507.71104 -507.71104 -9.6176055 -6.7859292 -10.675232 -11.391655 -507.71104 0 648000 -507.71104 -507.71104 0.75050841 4.0381483 2.8907286 -4.6773516 -507.71104 0 648100 -507.71104 -507.71104 -0.93829057 -1.162141 -1.1490841 -0.50364666 -507.71104 0 648200 -507.71104 -507.71104 0.0083059589 0.012548428 0.0055731953 0.0067962539 -507.71104 0 648300 -507.71104 -507.71104 -2.6181452e-06 6.6977867e-05 -5.4568735e-05 -2.0263567e-05 -507.71104 0 648400 -507.71104 -507.71104 -2.7975998e-07 -1.5196434e-07 -4.487495e-07 -2.3856609e-07 -507.71104 0 648434 -507.71104 -507.71104 1.3726947e-09 3.741499e-09 3.5046111e-10 2.612406e-11 -507.71104 0 Loop time of 1.77529 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.707168692 -507.711041957 -507.711041957 Force two-norm initial, final = 0.8705 9.73211e-12 Force max component initial, final = 0.737679 2.95447e-12 Final line search alpha, max atom move = 1 2.95447e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5112 | 1.5112 | 1.5112 | 0.0 | 85.12 Neigh | 0.11329 | 0.11329 | 0.11329 | 0.0 | 6.38 Comm | 0.040351 | 0.040351 | 0.040351 | 0.0 | 2.27 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.05 Other | | 0.1094 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 116 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 : 648434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648434 -507.82839 -507.82839 -53.509394 515.30586 106.36916 -782.2032 -507.82839 0 648500 -507.83076 -507.83076 -64.878741 -54.186751 -42.77413 -97.675343 -507.83076 0 648600 -507.83084 -507.83084 1.6942163 0.25729508 -0.058151538 4.8835053 -507.83084 0 648700 -507.83084 -507.83084 2.2283676 2.7520545 -0.87420651 4.807255 -507.83084 0 648800 -507.83084 -507.83084 -0.00069247501 -0.30164525 0.054392046 0.24517578 -507.83084 0 648900 -507.83084 -507.83084 -0.00078310975 -0.00088132313 0.0019788659 -0.003446872 -507.83084 0 649000 -507.83084 -507.83084 -0.00013854824 -0.00027349165 -5.8319962e-05 -8.3833113e-05 -507.83084 0 649100 -507.83084 -507.83084 -1.4538367e-07 -4.297812e-07 1.5363681e-07 -1.6000661e-07 -507.83084 0 649200 -507.83084 -507.83084 -1.4268928e-07 -8.9529412e-08 -2.1151566e-07 -1.2702278e-07 -507.83084 0 649235 -507.83084 -507.83084 4.0307162e-09 9.3305666e-09 1.0389373e-09 1.7226448e-09 -507.83084 0 Loop time of 2.08163 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.828391335 -507.830837348 -507.830837348 Force two-norm initial, final = 0.771684 8.68838e-12 Force max component initial, final = 0.617782 7.36655e-12 Final line search alpha, max atom move = 1 7.36655e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7751 | 1.7751 | 1.7751 | 0.0 | 85.27 Neigh | 0.12856 | 0.12856 | 0.12856 | 0.0 | 6.18 Comm | 0.046886 | 0.046886 | 0.046886 | 0.0 | 2.25 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.05 Other | | 0.1298 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 144 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 : 649235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649235 -507.93939 -507.93939 -45.411711 439.65942 135.90826 -711.80281 -507.93939 0 649300 -507.94128 -507.94128 -23.243153 -55.801646 -25.589468 11.661656 -507.94128 0 649400 -507.94135 -507.94135 6.8216089 5.4178612 -6.5827511 21.629717 -507.94135 0 649500 -507.94136 -507.94136 0.35718235 5.2920656 0.49288132 -4.7133999 -507.94136 0 649600 -507.94136 -507.94136 1.5166185 -4.3206757 0.81936037 8.0511708 -507.94136 0 649700 -507.94136 -507.94136 0.048953008 -0.10349268 0.17860254 0.071749153 -507.94136 0 649800 -507.94136 -507.94136 0.0067961351 0.0068041358 0.0092431017 0.0043411677 -507.94136 0 649900 -507.94136 -507.94136 0.0089900872 0.0093748576 -0.0087049922 0.026300396 -507.94136 0 650000 -507.94136 -507.94136 4.4704811e-08 1.0448993e-05 -1.0023959e-05 -2.9091948e-07 -507.94136 0 650100 -507.94136 -507.94136 2.6174467e-08 3.8439786e-08 2.095614e-08 1.9127475e-08 -507.94136 0 650164 -507.94136 -507.94136 -1.3852709e-09 -1.4536207e-08 2.9947051e-08 -1.9566656e-08 -507.94136 0 Loop time of 2.45105 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.939392752 -507.941363205 -507.941363205 Force two-norm initial, final = 0.693495 3.19979e-11 Force max component initial, final = 0.562095 2.3646e-11 Final line search alpha, max atom move = 1 2.3646e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0627 | 2.0627 | 2.0627 | 0.0 | 84.16 Neigh | 0.18035 | 0.18035 | 0.18035 | 0.0 | 7.36 Comm | 0.056233 | 0.056233 | 0.056233 | 0.0 | 2.29 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.05 Other | | 0.1502 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37230 ave 37230 max 37230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37230 Ave neighs/atom = 320.948 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 : 650164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650164 -508.03653 -508.03653 -104.46264 278.01047 151.09173 -742.49013 -508.03653 0 650200 -508.03851 -508.03851 -4.8613583 -12.404162 10.694859 -12.874772 -508.03851 0 650300 -508.03864 -508.03864 -6.9659364 -12.317633 -9.1531069 0.57293113 -508.03864 0 650400 -508.03865 -508.03865 -4.1407604 -3.2832396 -4.2971007 -4.8419409 -508.03865 0 650500 -508.03865 -508.03865 -1.6550967 -0.033693996 -1.2094355 -3.7221607 -508.03865 0 650600 -508.03865 -508.03865 0.23109644 0.15902003 0.3295664 0.2047029 -508.03865 0 650700 -508.03865 -508.03865 -0.0044747374 -0.070417983 0.070113512 -0.013119742 -508.03865 0 650800 -508.03865 -508.03865 -0.053286138 -0.032390437 -0.06638949 -0.061078488 -508.03865 0 650900 -508.03865 -508.03865 0.02313268 0.05739988 -0.010287762 0.022285922 -508.03865 0 651000 -508.03865 -508.03865 -4.2335067e-06 -4.1273995e-06 -3.8206348e-06 -4.7524859e-06 -508.03865 0 651100 -508.03865 -508.03865 3.1098977e-08 3.700647e-08 -5.5261932e-09 6.1816653e-08 -508.03865 0 651188 -508.03865 -508.03865 -1.4160144e-08 -1.8245912e-08 -1.0529605e-08 -1.3704915e-08 -508.03865 0 Loop time of 2.58903 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.03653184 -508.038647167 -508.038647167 Force two-norm initial, final = 0.663235 2.00146e-11 Force max component initial, final = 0.586256 1.44024e-11 Final line search alpha, max atom move = 1 1.44024e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2507 | 2.2507 | 2.2507 | 0.0 | 86.93 Neigh | 0.1161 | 0.1161 | 0.1161 | 0.0 | 4.48 Comm | 0.056219 | 0.056219 | 0.056219 | 0.0 | 2.17 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.05 Other | | 0.1643 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 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 : 651188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651188 -508.11929 -508.11929 -187.94958 41.708608 156.96528 -762.52264 -508.11929 0 651200 -508.12103 -508.12103 34.684121 116.61592 -90.011081 77.447519 -508.12103 0 651300 -508.12148 -508.12148 -28.407516 -42.250624 -20.449852 -22.52207 -508.12148 0 651400 -508.12148 -508.12148 -0.87182074 -0.49525311 0.23985663 -2.3600657 -508.12148 0 651500 -508.12148 -508.12148 0.46950447 -0.91951855 1.8715232 0.45650874 -508.12148 0 651600 -508.12148 -508.12148 -0.017283507 -0.019125247 -0.021024015 -0.01170126 -508.12148 0 651700 -508.12148 -508.12148 -0.00072547167 -0.00098028098 -0.00039366086 -0.00080247317 -508.12148 0 651800 -508.12148 -508.12148 -2.1617738e-07 -9.4067267e-07 -9.8030092e-08 3.9017062e-07 -508.12148 0 651900 -508.12148 -508.12148 2.139619e-08 7.9967133e-08 -1.4929397e-08 -8.4916676e-10 -508.12148 0 652000 -508.12148 -508.12148 -1.0033163e-08 -7.1839688e-09 -7.2018737e-10 -2.2195333e-08 -508.12148 0 652005 -508.12148 -508.12148 5.3293397e-09 1.0423736e-08 8.2035483e-09 -2.6392647e-09 -508.12148 0 Loop time of 2.06533 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.119292973 -508.121484975 -508.121484975 Force two-norm initial, final = 0.642221 1.12072e-11 Force max component initial, final = 0.60198 8.22705e-12 Final line search alpha, max atom move = 1 8.22705e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8138 | 1.8138 | 1.8138 | 0.0 | 87.82 Neigh | 0.072846 | 0.072846 | 0.072846 | 0.0 | 3.53 Comm | 0.044462 | 0.044462 | 0.044462 | 0.0 | 2.15 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.05 Other | | 0.1329 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 75 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652005 -508.18674 -508.18674 -252.52788 -226.86754 149.23725 -679.95336 -508.18674 0 652100 -508.18842 -508.18842 -14.776277 -41.901406 2.5101 -4.9375262 -508.18842 0 652200 -508.18843 -508.18843 1.5034104 1.3896481 1.5675261 1.553057 -508.18843 0 652300 -508.18843 -508.18843 -0.04882488 -0.078553126 -0.027988288 -0.039933225 -508.18843 0 652400 -508.18843 -508.18843 4.7900971e-06 1.0719901e-05 -2.1686795e-06 5.8190703e-06 -508.18843 0 652500 -508.18843 -508.18843 1.977967e-08 6.5818747e-09 -2.7079729e-08 7.9836866e-08 -508.18843 0 652600 -508.18843 -508.18843 1.5364596e-09 1.1978713e-08 -1.3510264e-08 6.1409299e-09 -508.18843 0 652698 -508.18843 -508.18843 -1.7231886e-09 1.8452453e-11 -5.0034815e-10 -4.68767e-09 -508.18843 0 Loop time of 1.6995 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.186740857 -508.188431154 -508.188431154 Force two-norm initial, final = 0.599575 3.91533e-12 Force max component initial, final = 0.536688 3.70008e-12 Final line search alpha, max atom move = 1 3.70008e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5058 | 1.5058 | 1.5058 | 0.0 | 88.61 Neigh | 0.04744 | 0.04744 | 0.04744 | 0.0 | 2.79 Comm | 0.036023 | 0.036023 | 0.036023 | 0.0 | 2.12 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.05 Other | | 0.1091 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652698 -508.23569 -508.23569 -246.3248 -448.05545 162.20842 -453.12738 -508.23569 0 652700 -508.23576 -508.23576 -36.123755 -33.781421 -84.896052 10.306208 -508.23576 0 652800 -508.23643 -508.23643 2.6575618 7.9824421 0.70134441 -0.71110113 -508.23643 0 652900 -508.23643 -508.23643 -0.94870963 -0.55150642 0.04765271 -2.3422752 -508.23643 0 653000 -508.23643 -508.23643 -0.57094265 -0.31874245 -1.7388896 0.34480407 -508.23643 0 653100 -508.23643 -508.23643 0.33877768 0.27559903 -0.61328499 1.354019 -508.23643 0 653200 -508.23643 -508.23643 -0.00070171793 -0.0013526632 -0.00014436937 -0.00060812122 -508.23643 0 653300 -508.23643 -508.23643 -8.1358245e-05 -8.7013693e-05 -8.1839224e-05 -7.5221817e-05 -508.23643 0 653400 -508.23643 -508.23643 -1.3851602e-06 -4.6291132e-06 1.8525598e-06 -1.3789273e-06 -508.23643 0 653500 -508.23643 -508.23643 7.5711181e-09 6.2077037e-09 5.2956499e-09 1.1210001e-08 -508.23643 0 653600 -508.23643 -508.23643 -9.1588964e-09 -9.5390103e-09 -9.2595525e-09 -8.6781265e-09 -508.23643 0 653700 -508.23643 -508.23643 9.1399572e-09 8.3731421e-09 5.0729242e-09 1.3973805e-08 -508.23643 0 653772 -508.23643 -508.23643 4.0440145e-09 3.0787584e-09 3.7550074e-09 5.2982777e-09 -508.23643 0 Loop time of 2.6234 on 1 procs for 1074 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.23568834 -508.236428858 -508.236428858 Force two-norm initial, final = 0.529274 5.86431e-12 Force max component initial, final = 0.357576 4.18087e-12 Final line search alpha, max atom move = 1 4.18087e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3539 | 2.3539 | 2.3539 | 0.0 | 89.73 Neigh | 0.043188 | 0.043188 | 0.043188 | 0.0 | 1.65 Comm | 0.054145 | 0.054145 | 0.054145 | 0.0 | 2.06 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Modify | 0.0014026 | 0.0014026 | 0.0014026 | 0.0 | 0.05 Other | | 0.1704 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653772 -508.26159 -508.26159 -147.33384 -556.72489 222.20681 -107.48342 -508.26159 0 653800 -508.26171 -508.26171 -9.2437874 -4.8223222 -12.971011 -9.9380293 -508.26171 0 653900 -508.26172 -508.26172 -0.23524005 -1.0429131 0.24576307 0.091429878 -508.26172 0 654000 -508.26172 -508.26172 -0.52881944 -0.77943711 0.074985044 -0.88200624 -508.26172 0 654100 -508.26172 -508.26172 -1.5499515 -3.0623362 -1.1190001 -0.46851838 -508.26172 0 654200 -508.26172 -508.26172 0.1059011 0.12882847 0.11497646 0.073898356 -508.26172 0 654300 -508.26172 -508.26172 0.010453481 -0.0099305237 -0.010267449 0.051558416 -508.26172 0 654400 -508.26172 -508.26172 0.00078236426 -0.00057528473 0.0025002252 0.00042215232 -508.26172 0 654500 -508.26172 -508.26172 0.00046280553 0.0004569775 0.00048242449 0.0004490146 -508.26172 0 654600 -508.26172 -508.26172 -3.1675061e-08 3.6508731e-07 -2.5121169e-07 -2.089008e-07 -508.26172 0 654700 -508.26172 -508.26172 6.7999923e-09 -6.482628e-08 3.8926338e-08 4.6299918e-08 -508.26172 0 654756 -508.26172 -508.26172 -7.3882761e-10 -1.8574374e-09 -1.9501251e-09 1.5910797e-09 -508.26172 0 Loop time of 2.4227 on 1 procs for 984 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.261589534 -508.261719344 -508.261719344 Force two-norm initial, final = 0.481489 3.66851e-12 Force max component initial, final = 0.43925 1.53825e-12 Final line search alpha, max atom move = 1 1.53825e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1883 | 2.1883 | 2.1883 | 0.0 | 90.32 Neigh | 0.022619 | 0.022619 | 0.022619 | 0.0 | 0.93 Comm | 0.050263 | 0.050263 | 0.050263 | 0.0 | 2.07 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0012999 | 0.0012999 | 0.0012999 | 0.0 | 0.05 Other | | 0.16 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654756 -508.26203 -508.26203 -25.07735 -564.91663 284.48964 205.19494 -508.26203 0 654800 -508.26228 -508.26228 -0.085714111 -2.5779971 -1.9476112 4.268466 -508.26228 0 654900 -508.26228 -508.26228 -0.0062761626 -0.66037372 0.44135575 0.20018949 -508.26228 0 655000 -508.26228 -508.26228 -0.42024599 -0.48349058 -0.57244254 -0.20480483 -508.26228 0 655100 -508.26228 -508.26228 -0.052542391 -0.054431204 -0.023233752 -0.079962216 -508.26228 0 655200 -508.26228 -508.26228 -0.00010457218 -0.0001017544 -0.00010194993 -0.00011001221 -508.26228 0 655300 -508.26228 -508.26228 2.5870776e-08 7.8530087e-08 2.5143454e-07 -2.523523e-07 -508.26228 0 655352 -508.26228 -508.26228 9.5638724e-09 1.6075463e-09 1.5035809e-09 2.558049e-08 -508.26228 0 Loop time of 1.46438 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.26203169 -508.262283395 -508.262283395 Force two-norm initial, final = 0.527878 2.30285e-11 Force max component initial, final = 0.445674 2.01791e-11 Final line search alpha, max atom move = 1 2.01791e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3137 | 1.3137 | 1.3137 | 0.0 | 89.71 Neigh | 0.023772 | 0.023772 | 0.023772 | 0.0 | 1.62 Comm | 0.03028 | 0.03028 | 0.03028 | 0.0 | 2.07 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.05 Other | | 0.09568 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37426 ave 37426 max 37426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37426 Ave neighs/atom = 322.638 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655352 -508.23737 -508.23737 41.920844 -555.78495 315.04076 366.50673 -508.23737 0 655400 -508.23785 -508.23785 1.9619049 3.5523888 1.8078496 0.52547624 -508.23785 0 655500 -508.23785 -508.23785 0.064509461 0.29943879 -0.48055218 0.37464177 -508.23785 0 655600 -508.23785 -508.23785 0.021919371 0.047487225 -0.10490469 0.12317557 -508.23785 0 655700 -508.23785 -508.23785 0.31778616 0.19523685 0.51562823 0.24249341 -508.23785 0 655800 -508.23785 -508.23785 4.0608608e-06 -3.3678977e-05 -0.0001094502 0.00015531176 -508.23785 0 655900 -508.23785 -508.23785 4.3521969e-06 1.8054287e-06 1.1542884e-05 -2.9172187e-07 -508.23785 0 656000 -508.23785 -508.23785 9.6432663e-08 4.1688297e-08 1.310841e-07 1.165256e-07 -508.23785 0 656044 -508.23785 -508.23785 -8.059215e-11 -7.9269018e-11 -9.3155165e-10 7.6904422e-10 -508.23785 0 Loop time of 1.6785 on 1 procs for 692 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.237370843 -508.237854916 -508.237854916 Force two-norm initial, final = 0.588023 1.95489e-12 Force max component initial, final = 0.438467 7.34805e-13 Final line search alpha, max atom move = 1 7.34805e-13 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5106 | 1.5106 | 1.5106 | 0.0 | 90.00 Neigh | 0.022526 | 0.022526 | 0.022526 | 0.0 | 1.34 Comm | 0.034526 | 0.034526 | 0.034526 | 0.0 | 2.06 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.05 Other | | 0.1098 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656044 -508.18812 -508.18812 54.153882 -559.06673 317.57902 403.94936 -508.18812 0 656100 -508.18863 -508.18863 -2.3775657 -1.2419586 -0.68039957 -5.2103389 -508.18863 0 656200 -508.18863 -508.18863 -0.097639555 1.9220577 -0.1122164 -2.10276 -508.18863 0 656300 -508.18863 -508.18863 -0.020043767 -0.011932858 -0.033341882 -0.014856561 -508.18863 0 656400 -508.18863 -508.18863 -1.9831086e-05 -0.0011868596 0.0012074949 -8.0128532e-05 -508.18863 0 656500 -508.18863 -508.18863 -5.9004758e-08 7.0591202e-09 -8.5898478e-08 -9.8174916e-08 -508.18863 0 656599 -508.18863 -508.18863 -5.2778157e-09 -2.2922673e-09 -3.4184617e-09 -1.0122718e-08 -508.18863 0 Loop time of 1.37739 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.188118038 -508.188633597 -508.188633597 Force two-norm initial, final = 0.606386 1.29633e-11 Force max component initial, final = 0.441069 7.9854e-12 Final line search alpha, max atom move = 1 7.9854e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2267 | 1.2267 | 1.2267 | 0.0 | 89.06 Neigh | 0.03147 | 0.03147 | 0.03147 | 0.0 | 2.28 Comm | 0.0287 | 0.0287 | 0.0287 | 0.0 | 2.08 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.05 Other | | 0.08965 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656599 -508.11661 -508.11661 78.202705 -518.68921 305.80851 447.48882 -508.11661 0 656600 -508.11671 -508.11671 -109.99905 -122.37955 -46.262902 -161.3547 -508.11671 0 656700 -508.11721 -508.11721 -1.9642623 -4.4785019 2.8335052 -4.2477901 -508.11721 0 656800 -508.11721 -508.11721 -0.088970558 -0.042113027 -0.32434221 0.099543562 -508.11721 0 656900 -508.11721 -508.11721 0.069952587 0.19727121 0.058840791 -0.046254242 -508.11721 0 657000 -508.11721 -508.11721 4.0650946e-05 -0.00034962935 0.00066176263 -0.00019018044 -508.11721 0 657100 -508.11721 -508.11721 1.0671637e-07 1.0446419e-07 1.0841871e-07 1.0726622e-07 -508.11721 0 657200 -508.11721 -508.11721 1.0439574e-08 -2.2996432e-09 1.890524e-08 1.4713126e-08 -508.11721 0 657265 -508.11721 -508.11721 3.1241241e-09 2.1845095e-09 8.15128e-10 6.3727349e-09 -508.11721 0 Loop time of 1.63544 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.116608986 -508.11721438 -508.11721438 Force two-norm initial, final = 0.600975 5.58356e-12 Force max component initial, final = 0.409228 5.02739e-12 Final line search alpha, max atom move = 1 5.02739e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4567 | 1.4567 | 1.4567 | 0.0 | 89.07 Neigh | 0.037072 | 0.037072 | 0.037072 | 0.0 | 2.27 Comm | 0.034209 | 0.034209 | 0.034209 | 0.0 | 2.09 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.05 Other | | 0.1064 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37454 ave 37454 max 37454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37454 Ave neighs/atom = 322.879 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657265 -508.03145 -508.03145 187.3362 -342.20588 291.43675 612.77773 -508.03145 0 657300 -508.03259 -508.03259 33.347108 -8.6091245 102.18258 6.467866 -508.03259 0 657400 -508.03264 -508.03264 0.43103003 1.5294644 -4.00684 3.7704657 -508.03264 0 657500 -508.03264 -508.03264 0.2224756 1.1355041 -3.6730982 3.205021 -508.03264 0 657600 -508.03264 -508.03264 -0.012251189 0.0069771793 -0.012346149 -0.031384596 -508.03264 0 657700 -508.03264 -508.03264 -1.300779e-06 1.758818e-05 -2.8005462e-05 6.5149455e-06 -508.03264 0 657744 -508.03264 -508.03264 9.3701957e-08 8.5311521e-08 1.0387418e-07 9.1920172e-08 -508.03264 0 Loop time of 1.18575 on 1 procs for 479 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.031449891 -508.032640233 -508.032640233 Force two-norm initial, final = 0.61835 1.49356e-10 Force max component initial, final = 0.483485 8.19589e-11 Final line search alpha, max atom move = 1 8.19589e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 88.79 Neigh | 0.03023 | 0.03023 | 0.03023 | 0.0 | 2.55 Comm | 0.025114 | 0.025114 | 0.025114 | 0.0 | 2.12 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.05 Other | | 0.07684 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657744 -507.94841 -507.94841 310.52016 -106.09964 262.79093 774.86918 -507.94841 0 657800 -507.95036 -507.95036 -6.4244207 -11.276649 0.48714022 -8.4837534 -507.95036 0 657900 -507.9504 -507.9504 0.021133251 0.040207311 -0.1724311 0.19562354 -507.9504 0 658000 -507.95041 -507.95041 0.0088594501 -0.051347905 0.0012247997 0.076701456 -507.95041 0 658100 -507.95041 -507.95041 -0.0013068381 0.046025532 0.030679549 -0.080625596 -507.95041 0 658200 -507.95041 -507.95041 -4.1287703e-06 4.4544419e-06 4.3232179e-06 -2.1163971e-05 -507.95041 0 658300 -507.95041 -507.95041 -2.0337011e-08 -1.6913628e-08 -2.3104536e-08 -2.099287e-08 -507.95041 0 658400 -507.95041 -507.95041 -8.2060043e-09 -1.571304e-08 7.3470172e-10 -9.6396749e-09 -507.95041 0 658403 -507.95041 -507.95041 -3.178678e-09 -9.1301201e-10 -5.9502022e-09 -2.6728199e-09 -507.95041 0 Loop time of 1.64127 on 1 procs for 659 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.948408073 -507.950405174 -507.950405174 Force two-norm initial, final = 0.679757 5.60319e-12 Force max component initial, final = 0.611458 4.69621e-12 Final line search alpha, max atom move = 1 4.69621e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4467 | 1.4467 | 1.4467 | 0.0 | 88.15 Neigh | 0.052727 | 0.052727 | 0.052727 | 0.0 | 3.21 Comm | 0.03502 | 0.03502 | 0.03502 | 0.0 | 2.13 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.05 Other | | 0.1058 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658403 -507.8793 -507.8793 285.98604 -30.82852 210.09447 678.69217 -507.8793 0 658500 -507.88085 -507.88085 29.597522 53.469011 22.441323 12.882233 -507.88085 0 658600 -507.88086 -507.88086 1.5186031 -1.0489697 0.81176092 4.7930181 -507.88086 0 658700 -507.88086 -507.88086 0.13953002 0.018259387 -0.10896476 0.50929545 -507.88086 0 658800 -507.88086 -507.88086 -0.051540659 -0.027630229 -0.077766239 -0.049225508 -507.88086 0 658900 -507.88086 -507.88086 -0.00013082422 5.4547378e-05 -1.9037083e-05 -0.00042798295 -507.88086 0 659000 -507.88086 -507.88086 -3.5136512e-06 2.9472093e-05 2.5532142e-05 -6.5545189e-05 -507.88086 0 659100 -507.88086 -507.88086 9.1622582e-09 -8.051514e-08 5.3945607e-08 5.4056308e-08 -507.88086 0 659200 -507.88086 -507.88086 -9.4673829e-09 -9.4978412e-09 4.7020428e-10 -1.9374512e-08 -507.88086 0 659206 -507.88086 -507.88086 -3.9215047e-09 -7.16902e-09 -2.3547503e-09 -2.2407438e-09 -507.88086 0 Loop time of 1.97024 on 1 procs for 803 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.879302072 -507.880856388 -507.880856388 Force two-norm initial, final = 0.586282 8.47972e-12 Force max component initial, final = 0.535688 5.65981e-12 Final line search alpha, max atom move = 1 5.65981e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7528 | 1.7528 | 1.7528 | 0.0 | 88.96 Neigh | 0.046955 | 0.046955 | 0.046955 | 0.0 | 2.38 Comm | 0.041443 | 0.041443 | 0.041443 | 0.0 | 2.10 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.05 Other | | 0.1279 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659206 -507.82703 -507.82703 227.96299 25.990132 153.26088 504.63796 -507.82703 0 659300 -507.82788 -507.82788 5.1230948 4.9053209 6.01785 4.4461135 -507.82788 0 659400 -507.82788 -507.82788 0.33792072 -0.63334958 0.41217879 1.234933 -507.82788 0 659500 -507.82788 -507.82788 1.0306619 0.47431438 1.9743636 0.6433077 -507.82788 0 659600 -507.82788 -507.82788 -0.0067152739 0.084714991 -0.13641586 0.031555045 -507.82788 0 659700 -507.82788 -507.82788 -3.1065087e-07 -1.7187877e-05 -1.4109281e-05 3.0365206e-05 -507.82788 0 659800 -507.82788 -507.82788 7.2166983e-08 1.3652862e-07 2.0518211e-08 5.9454123e-08 -507.82788 0 659892 -507.82788 -507.82788 1.5620748e-08 3.3362057e-08 -1.933195e-08 3.2832136e-08 -507.82788 0 Loop time of 1.70575 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.827027528 -507.827880907 -507.827880907 Force two-norm initial, final = 0.434267 4.04258e-11 Force max component initial, final = 0.398398 2.6343e-11 Final line search alpha, max atom move = 1 2.6343e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4939 | 1.4939 | 1.4939 | 0.0 | 87.58 Neigh | 0.06462 | 0.06462 | 0.06462 | 0.0 | 3.79 Comm | 0.036835 | 0.036835 | 0.036835 | 0.0 | 2.16 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.05 Other | | 0.1093 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 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 : 659892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659892 -507.79293 -507.79293 123.80129 4.2529691 80.253556 286.89734 -507.79293 0 659900 -507.79313 -507.79313 59.115228 125.74581 3.3345867 48.265288 -507.79313 0 660000 -507.79319 -507.79319 -11.689976 7.2165276 -25.726101 -16.560355 -507.79319 0 660100 -507.79319 -507.79319 -0.52629248 2.9391849 -3.2121876 -1.3058747 -507.79319 0 660200 -507.7932 -507.7932 -0.95590599 -1.5572024 -0.17393336 -1.1365822 -507.7932 0 660300 -507.7932 -507.7932 -0.21599585 -0.17040482 -0.40925109 -0.068331647 -507.7932 0 660400 -507.7932 -507.7932 0.048139895 0.01232377 0.094094105 0.038001811 -507.7932 0 660500 -507.7932 -507.7932 0.00082929734 -0.0042375221 -0.0011274025 0.0078528167 -507.7932 0 660600 -507.7932 -507.7932 -1.2422711e-06 -0.00016819557 -0.00019212998 0.00035659874 -507.7932 0 660700 -507.7932 -507.7932 -5.2315215e-09 8.2786678e-09 -1.0822647e-07 8.425324e-08 -507.7932 0 660702 -507.7932 -507.7932 -9.9865758e-09 -5.1893232e-09 -6.7725231e-09 -1.7997881e-08 -507.7932 0 Loop time of 1.99128 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 = -507.792933269 -507.793196153 -507.793196153 Force two-norm initial, final = 0.243796 2.34484e-11 Force max component initial, final = 0.226541 1.42117e-11 Final line search alpha, max atom move = 1 1.42117e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7944 | 1.7944 | 1.7944 | 0.0 | 90.11 Neigh | 0.02325 | 0.02325 | 0.02325 | 0.0 | 1.17 Comm | 0.040866 | 0.040866 | 0.040866 | 0.0 | 2.05 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.05 Other | | 0.1315 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 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 : 660702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660702 -507.77682 -507.77682 5.0785866 -36.483622 -4.2934714 56.012853 -507.77682 0 660800 -507.77684 -507.77684 0.0046597614 -0.25973584 1.4320821 -1.158367 -507.77684 0 660900 -507.77684 -507.77684 0.1035868 0.056989735 0.037974157 0.2157965 -507.77684 0 661000 -507.77684 -507.77684 0.029106679 0.00050122831 0.071609254 0.015209555 -507.77684 0 661100 -507.77684 -507.77684 -0.022955986 -0.026455344 -0.01680669 -0.025605925 -507.77684 0 661200 -507.77684 -507.77684 1.7510434e-07 3.3908796e-07 2.4626859e-07 -6.0043518e-08 -507.77684 0 661300 -507.77684 -507.77684 -2.8927822e-09 -3.9583564e-08 -6.2757052e-09 3.7180923e-08 -507.77684 0 661400 -507.77684 -507.77684 2.3595484e-09 4.070604e-09 5.0089321e-09 -2.0008908e-09 -507.77684 0 661470 -507.77684 -507.77684 -1.1027345e-09 2.329612e-09 3.652584e-10 -6.0030739e-09 -507.77684 0 Loop time of 1.81565 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.776817849 -507.776837865 -507.776837865 Force two-norm initial, final = 0.0557054 5.52451e-12 Force max component initial, final = 0.0442338 4.7406e-12 Final line search alpha, max atom move = 1 4.7406e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6529 | 1.6529 | 1.6529 | 0.0 | 91.04 Neigh | 0.0040762 | 0.0040762 | 0.0040762 | 0.0 | 0.22 Comm | 0.036566 | 0.036566 | 0.036566 | 0.0 | 2.01 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.05 Other | | 0.1209 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 661470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661470 -507.77941 -507.77941 -109.99471 -71.559727 -89.2729 -169.15151 -507.77941 0 661500 -507.77961 -507.77961 1.669707 -2.1906989 3.3423042 3.8575158 -507.77961 0 661600 -507.77962 -507.77962 -2.4431285 -2.0285845 -2.7677799 -2.5330212 -507.77962 0 661700 -507.77962 -507.77962 0.015804716 0.034888037 0.0015708446 0.010955267 -507.77962 0 661800 -507.77962 -507.77962 0.00062561505 -3.3933062e-05 0.0016456354 0.00026514278 -507.77962 0 661900 -507.77962 -507.77962 3.4573938e-08 9.8127046e-08 6.5934507e-08 -6.0339739e-08 -507.77962 0 662000 -507.77962 -507.77962 -7.0290124e-09 -1.1350986e-08 -9.8652008e-09 1.2915009e-10 -507.77962 0 662043 -507.77962 -507.77962 5.2956564e-09 -1.4635357e-09 -2.8346948e-09 2.01852e-08 -507.77962 0 Loop time of 1.38346 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 = -507.779409944 -507.779618898 -507.779618898 Force two-norm initial, final = 0.173753 1.75935e-11 Force max component initial, final = 0.133581 1.59398e-11 Final line search alpha, max atom move = 1 1.59398e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2402 | 1.2402 | 1.2402 | 0.0 | 89.64 Neigh | 0.021657 | 0.021657 | 0.021657 | 0.0 | 1.57 Comm | 0.029093 | 0.029093 | 0.029093 | 0.0 | 2.10 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.05 Other | | 0.09159 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662043 -507.80206 -507.80206 -192.06808 -50.593274 -162.47825 -363.13272 -507.80206 0 662100 -507.80278 -507.80278 44.980464 99.858938 -31.803156 66.88561 -507.80278 0 662200 -507.8028 -507.8028 1.2749395 6.2897545 -1.4214163 -1.0435197 -507.8028 0 662300 -507.8028 -507.8028 1.4874688 2.2114383 0.5520577 1.6989103 -507.8028 0 662400 -507.8028 -507.8028 0.57197933 0.61245469 0.43425957 0.66922373 -507.8028 0 662500 -507.8028 -507.8028 0.0050745202 0.014789918 -0.010475523 0.010909166 -507.8028 0 662600 -507.8028 -507.8028 1.241819e-05 9.8538226e-06 1.6616825e-05 1.0783923e-05 -507.8028 0 662700 -507.8028 -507.8028 6.1967246e-06 1.3063673e-05 3.0864769e-06 2.4400242e-06 -507.8028 0 662765 -507.8028 -507.8028 8.2899672e-08 -1.4267014e-06 1.4596642e-06 2.1573623e-07 -507.8028 0 Loop time of 1.79757 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.802058941 -507.802804919 -507.802804919 Force two-norm initial, final = 0.337928 1.62388e-09 Force max component initial, final = 0.286742 1.15241e-09 Final line search alpha, max atom move = 1 1.15241e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5967 | 1.5967 | 1.5967 | 0.0 | 88.83 Neigh | 0.042974 | 0.042974 | 0.042974 | 0.0 | 2.39 Comm | 0.037942 | 0.037942 | 0.037942 | 0.0 | 2.11 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.06 Other | | 0.1187 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 662765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662765 -507.84435 -507.84435 -230.79229 45.438163 -225.50303 -512.31201 -507.84435 0 662800 -507.84568 -507.84568 9.9918395 9.2495553 9.806465 10.919498 -507.84568 0 662900 -507.84577 -507.84577 -1.8354415 -1.7307515 -2.1567256 -1.6188475 -507.84577 0 663000 -507.84577 -507.84577 0.016220589 0.21877343 -0.054353879 -0.11575778 -507.84577 0 663100 -507.84577 -507.84577 0.0035320711 0.0035551153 -0.01948804 0.026529138 -507.84577 0 663200 -507.84577 -507.84577 -9.4380607e-05 0.00013399836 -0.00040648825 -1.0651931e-05 -507.84577 0 663300 -507.84577 -507.84577 -1.2112268e-06 -2.6609355e-06 8.2990065e-07 -1.8026454e-06 -507.84577 0 663398 -507.84577 -507.84577 -1.3877632e-09 -2.9349513e-09 -1.5809159e-09 3.5257765e-10 -507.84577 0 Loop time of 1.58998 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.844352098 -507.845770746 -507.845770746 Force two-norm initial, final = 0.471721 3.64286e-12 Force max component initial, final = 0.404463 2.31653e-12 Final line search alpha, max atom move = 1 2.31653e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3828 | 1.3828 | 1.3828 | 0.0 | 86.97 Neigh | 0.067273 | 0.067273 | 0.067273 | 0.0 | 4.23 Comm | 0.035221 | 0.035221 | 0.035221 | 0.0 | 2.22 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.05 Other | | 0.1037 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 663398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663398 -507.9037 -507.9037 -234.83144 165.82712 -285.84073 -584.4807 -507.9037 0 663400 -507.90379 -507.90379 -78.799245 -197.74141 -89.998717 51.342398 -507.90379 0 663500 -507.90545 -507.90545 -2.5414307 -9.9964116 -4.938541 7.3106606 -507.90545 0 663600 -507.90545 -507.90545 0.022987704 0.32397177 -0.078158209 -0.17685045 -507.90545 0 663700 -507.90545 -507.90545 -0.0267302 -0.0045215626 0.0082735047 -0.083942541 -507.90545 0 663800 -507.90545 -507.90545 -2.1176446e-05 -6.115133e-05 7.7297325e-06 -1.010774e-05 -507.90545 0 663900 -507.90545 -507.90545 7.8823308e-07 4.7552992e-06 -3.1520483e-06 7.6144837e-07 -507.90545 0 664000 -507.90545 -507.90545 7.7278074e-09 7.0137854e-09 4.0437432e-09 1.2125894e-08 -507.90545 0 664044 -507.90545 -507.90545 1.812968e-08 2.1923543e-08 -3.0353934e-09 3.550089e-08 -507.90545 0 Loop time of 1.60794 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 = -507.903698323 -507.905451663 -507.905451663 Force two-norm initial, final = 0.560485 3.31705e-11 Force max component initial, final = 0.46133 2.80208e-11 Final line search alpha, max atom move = 1 2.80208e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4216 | 1.4216 | 1.4216 | 0.0 | 88.41 Neigh | 0.043756 | 0.043756 | 0.043756 | 0.0 | 2.72 Comm | 0.034685 | 0.034685 | 0.034685 | 0.0 | 2.16 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.05 Other | | 0.1069 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664044 -507.97002 -507.97002 -82.973744 461.33327 -316.40291 -393.85159 -507.97002 0 664100 -507.97088 -507.97088 -2.8611887 2.1300807 -12.843824 2.1301773 -507.97088 0 664200 -507.97089 -507.97089 -0.034098549 -0.59800428 1.2438558 -0.74814718 -507.97089 0 664300 -507.97089 -507.97089 -0.070932259 0.075819579 -0.24700845 -0.041607902 -507.97089 0 664400 -507.97089 -507.97089 -0.0041345444 -0.019466502 -0.046385311 0.05344818 -507.97089 0 664500 -507.97089 -507.97089 -2.4042175e-05 9.0859775e-06 -3.5070682e-05 -4.6141821e-05 -507.97089 0 664600 -507.97089 -507.97089 -2.4386226e-07 -2.2931593e-06 -3.1977215e-07 1.8813447e-06 -507.97089 0 664700 -507.97089 -507.97089 4.0287696e-08 7.4220876e-08 1.6123334e-08 3.0518877e-08 -507.97089 0 664800 -507.97089 -507.97089 1.1271947e-09 5.986693e-10 1.4229213e-09 1.3599936e-09 -507.97089 0 664815 -507.97089 -507.97089 2.0721229e-09 4.4913912e-09 -4.3469292e-11 1.7684468e-09 -507.97089 0 Loop time of 1.86958 on 1 procs for 771 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.970024371 -507.970894596 -507.970894596 Force two-norm initial, final = 0.555642 4.12131e-12 Force max component initial, final = 0.364045 3.54309e-12 Final line search alpha, max atom move = 1 3.54309e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6629 | 1.6629 | 1.6629 | 0.0 | 88.95 Neigh | 0.042273 | 0.042273 | 0.042273 | 0.0 | 2.26 Comm | 0.039617 | 0.039617 | 0.039617 | 0.0 | 2.12 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.05 Other | | 0.1236 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 44 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664815 -508.02742 -508.02742 22.555166 648.22598 -325.65106 -254.90943 -508.02742 0 664900 -508.02786 -508.02786 0.78690061 0.43287546 0.89253499 1.0352914 -508.02786 0 665000 -508.02786 -508.02786 0.032212058 0.0039530471 0.015351292 0.077331837 -508.02786 0 665100 -508.02786 -508.02786 0.001394474 0.0023454305 0.0020181594 -0.00018016787 -508.02786 0 665179 -508.02786 -508.02786 6.177605e-06 5.5508178e-06 6.9773725e-06 6.0046247e-06 -508.02786 0 Loop time of 0.880998 on 1 procs for 364 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 = -508.027421952 -508.027863737 -508.027863737 Force two-norm initial, final = 0.612563 1.39396e-08 Force max component initial, final = 0.511475 5.50638e-09 Final line search alpha, max atom move = 1 5.50638e-09 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78532 | 0.78532 | 0.78532 | 0.0 | 89.14 Neigh | 0.016755 | 0.016755 | 0.016755 | 0.0 | 1.90 Comm | 0.018989 | 0.018989 | 0.018989 | 0.0 | 2.16 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.05 Other | | 0.05941 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665179 -508.06865 -508.06865 26.553315 663.60881 -323.03972 -260.90915 -508.06865 0 665200 -508.06904 -508.06904 2.6188837 -8.0055586 5.2500742 10.612135 -508.06904 0 665300 -508.06908 -508.06908 1.4259248 0.8428881 -1.1533885 4.5882748 -508.06908 0 665400 -508.06908 -508.06908 0.029040656 -0.037051627 0.26776233 -0.14358874 -508.06908 0 665500 -508.06908 -508.06908 0.16139388 0.010618743 0.23240894 0.24115395 -508.06908 0 665600 -508.06908 -508.06908 0.00082712784 -6.6827686e-05 5.9632119e-05 0.0024885791 -508.06908 0 665700 -508.06908 -508.06908 -5.9671522e-10 -3.5555272e-08 3.5383999e-08 -1.6188726e-09 -508.06908 0 665796 -508.06908 -508.06908 3.8362854e-10 1.8604741e-09 1.1797987e-09 -1.8893872e-09 -508.06908 0 Loop time of 1.5005 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.068645254 -508.069076478 -508.069076478 Force two-norm initial, final = 0.622304 3.66423e-12 Force max component initial, final = 0.523602 1.49094e-12 Final line search alpha, max atom move = 1 1.49094e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3294 | 1.3294 | 1.3294 | 0.0 | 88.60 Neigh | 0.039143 | 0.039143 | 0.039143 | 0.0 | 2.61 Comm | 0.032216 | 0.032216 | 0.032216 | 0.0 | 2.15 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.05 Other | | 0.09883 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665796 -508.09213 -508.09213 17.202439 617.12695 -302.15141 -263.36822 -508.09213 0 665800 -508.09239 -508.09239 58.068923 222.86616 215.25411 -263.91351 -508.09239 0 665900 -508.09254 -508.09254 -2.4949833 -6.7931748 1.7258348 -2.4176099 -508.09254 0 666000 -508.09255 -508.09255 -0.30423587 -1.2731196 0.63566817 -0.27525619 -508.09255 0 666100 -508.09255 -508.09255 -0.057457639 0.041844467 0.046323591 -0.26054097 -508.09255 0 666200 -508.09255 -508.09255 -9.7402937e-05 0.00098340813 -0.0027877158 0.0015120989 -508.09255 0 666300 -508.09255 -508.09255 2.1423838e-05 3.4768854e-05 1.2407655e-05 1.7095004e-05 -508.09255 0 666400 -508.09255 -508.09255 1.2756131e-07 1.1746232e-07 1.3650132e-07 1.287203e-07 -508.09255 0 666440 -508.09255 -508.09255 -2.0501124e-08 -2.3591871e-08 1.6825166e-09 -3.9594019e-08 -508.09255 0 Loop time of 1.63145 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.092125803 -508.092548224 -508.092548224 Force two-norm initial, final = 0.584937 3.77124e-11 Force max component initial, final = 0.486913 3.1243e-11 Final line search alpha, max atom move = 1 3.1243e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3893 | 1.3893 | 1.3893 | 0.0 | 85.16 Neigh | 0.099905 | 0.099905 | 0.099905 | 0.0 | 6.12 Comm | 0.03736 | 0.03736 | 0.03736 | 0.0 | 2.29 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.05 Other | | 0.1038 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666440 -508.09766 -508.09766 49.948765 565.84738 -260.5835 -155.41759 -508.09766 0 666500 -508.09785 -508.09785 -11.98499 -2.1913579 -21.503783 -12.259829 -508.09785 0 666600 -508.09786 -508.09786 1.2183689 3.03208 -0.84874874 1.4717754 -508.09786 0 666700 -508.09786 -508.09786 2.1025097 3.4371078 0.50225804 2.3681634 -508.09786 0 666800 -508.09786 -508.09786 -1.4275794 -0.3166838 -3.2045957 -0.76145863 -508.09786 0 666900 -508.09786 -508.09786 0.017516444 0.015830922 0.060212184 -0.023493774 -508.09786 0 667000 -508.09786 -508.09786 0.00060060558 0.00064945188 0.0013382427 -0.00018587778 -508.09786 0 667100 -508.09786 -508.09786 3.7945101e-06 3.939016e-06 5.930844e-06 1.5136703e-06 -508.09786 0 667200 -508.09786 -508.09786 3.514319e-09 -2.9241563e-08 1.7864999e-08 2.1919522e-08 -508.09786 0 667299 -508.09786 -508.09786 -2.0296883e-09 -1.5812284e-09 -8.7231767e-10 -3.6355189e-09 -508.09786 0 Loop time of 2.05079 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 = -508.097659309 -508.097859789 -508.097859789 Force two-norm initial, final = 0.508232 4.07924e-12 Force max component initial, final = 0.446434 2.86858e-12 Final line search alpha, max atom move = 1 2.86858e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.821 | 1.821 | 1.821 | 0.0 | 88.79 Neigh | 0.048038 | 0.048038 | 0.048038 | 0.0 | 2.34 Comm | 0.044148 | 0.044148 | 0.044148 | 0.0 | 2.15 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 0.06 Other | | 0.1362 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37114 ave 37114 max 37114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37114 Ave neighs/atom = 319.948 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 : 667299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667299 -508.08461 -508.08461 117.10384 484.92685 -202.0274 68.412064 -508.08461 0 667300 -508.08465 -508.08465 -145.60872 -86.653989 -208.40499 -141.76717 -508.08465 0 667400 -508.08472 -508.08472 0.11177668 -2.484644 -0.61238773 3.4323618 -508.08472 0 667500 -508.08473 -508.08473 0.024719863 0.4150883 -0.16613284 -0.17479587 -508.08473 0 667600 -508.08473 -508.08473 0.00023378012 -0.00036810123 -9.5726815e-06 0.0010790143 -508.08473 0 667650 -508.08473 -508.08473 0.00075029575 0.00070159745 0.0018941988 -0.00034490897 -508.08473 0 Loop time of 0.82326 on 1 procs for 351 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.084607221 -508.084725236 -508.084725236 Force two-norm initial, final = 0.419451 2.18606e-06 Force max component initial, final = 0.382588 1.49478e-06 Final line search alpha, max atom move = 1 1.49478e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73923 | 0.73923 | 0.73923 | 0.0 | 89.79 Neigh | 0.011017 | 0.011017 | 0.011017 | 0.0 | 1.34 Comm | 0.017394 | 0.017394 | 0.017394 | 0.0 | 2.11 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.05 Other | | 0.05506 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667650 -508.05336 -508.05336 163.26299 320.41092 -151.94977 321.32782 -508.05336 0 667700 -508.05404 -508.05404 -11.499067 -25.478675 -17.299245 8.2807197 -508.05404 0 667800 -508.05407 -508.05407 0.39806735 0.41583667 0.31769333 0.46067206 -508.05407 0 667900 -508.05407 -508.05407 0.011527565 0.17412033 -0.052706469 -0.086831166 -508.05407 0 668000 -508.05407 -508.05407 0.0013173694 0.01805598 0.040826781 -0.054930653 -508.05407 0 668100 -508.05407 -508.05407 6.1082435e-05 -0.00015417581 0.00052942767 -0.00019200456 -508.05407 0 668200 -508.05407 -508.05407 0.00010848891 9.9083643e-05 0.00013041475 9.5968347e-05 -508.05407 0 668237 -508.05407 -508.05407 -2.9698726e-06 -3.7636607e-06 -2.1644198e-06 -2.9815372e-06 -508.05407 0 Loop time of 1.40603 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.053358635 -508.05406933 -508.05406933 Force two-norm initial, final = 0.392553 5.51147e-09 Force max component initial, final = 0.253537 2.96983e-09 Final line search alpha, max atom move = 1 2.96983e-09 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2472 | 1.2472 | 1.2472 | 0.0 | 88.70 Neigh | 0.034756 | 0.034756 | 0.034756 | 0.0 | 2.47 Comm | 0.030349 | 0.030349 | 0.030349 | 0.0 | 2.16 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.06 Other | | 0.09278 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37118 ave 37118 max 37118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37118 Ave neighs/atom = 319.983 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 : 668237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668237 -508.00612 -508.00612 159.96295 98.787451 -139.65981 520.76121 -508.00612 0 668300 -508.00767 -508.00767 9.2089483 41.544965 3.8526503 -17.770771 -508.00767 0 668400 -508.0077 -508.0077 -3.6026555 -2.4672959 -3.2456543 -5.0950164 -508.0077 0 668500 -508.0077 -508.0077 -1.9505486 -2.6658283 -0.92376412 -2.2620535 -508.0077 0 668600 -508.0077 -508.0077 -0.005714756 -0.098221037 0.077306037 0.0037707318 -508.0077 0 668700 -508.0077 -508.0077 0.0084818557 0.079467413 -0.0090233851 -0.044998461 -508.0077 0 668800 -508.0077 -508.0077 2.6250979e-05 5.1469619e-05 5.3649122e-05 -2.6365804e-05 -508.0077 0 668900 -508.0077 -508.0077 8.3326533e-06 -8.3698381e-06 4.3974523e-05 -1.0606725e-05 -508.0077 0 669000 -508.0077 -508.0077 -1.3361754e-08 -3.8126295e-08 -4.2182148e-07 4.1986251e-07 -508.0077 0 669100 -508.0077 -508.0077 -2.4937654e-09 2.4011646e-08 -2.9850184e-08 -1.6427577e-09 -508.0077 0 669108 -508.0077 -508.0077 5.3158495e-09 3.1164844e-09 6.5959022e-09 6.2351619e-09 -508.0077 0 Loop time of 2.10066 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.00611524 -508.007702982 -508.007702982 Force two-norm initial, final = 0.462074 7.90971e-12 Force max component initial, final = 0.410968 5.20661e-12 Final line search alpha, max atom move = 1 5.20661e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8673 | 1.8673 | 1.8673 | 0.0 | 88.89 Neigh | 0.046342 | 0.046342 | 0.046342 | 0.0 | 2.21 Comm | 0.044936 | 0.044936 | 0.044936 | 0.0 | 2.14 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.05 Other | | 0.1408 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37170 ave 37170 max 37170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37170 Ave neighs/atom = 320.431 Neighbor list builds = 51 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669108 -507.9446 -507.9446 122.30728 -124.3601 -143.36367 634.64562 -507.9446 0 669200 -507.94665 -507.94665 2.9519235 3.1627286 2.8963389 2.796703 -507.94665 0 669300 -507.94666 -507.94666 -1.0214369 -0.57613789 -1.5721916 -0.91598122 -507.94666 0 669400 -507.94666 -507.94666 -0.014898917 0.040957163 0.036047381 -0.1217013 -507.94666 0 669500 -507.94666 -507.94666 -0.021056382 -0.0082580138 -0.082084719 0.027173588 -507.94666 0 669600 -507.94666 -507.94666 -0.00015041213 -0.00014031874 -8.6870863e-05 -0.00022404678 -507.94666 0 669700 -507.94666 -507.94666 -8.4876835e-07 -1.2818093e-06 -6.6744285e-07 -5.9705285e-07 -507.94666 0 669800 -507.94666 -507.94666 -1.3324777e-08 -9.4792873e-09 -1.8021213e-08 -1.2473829e-08 -507.94666 0 669838 -507.94666 -507.94666 4.0859925e-09 1.708788e-08 -4.1083908e-09 -7.2151129e-10 -507.94666 0 Loop time of 1.71803 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 = -507.944597036 -507.946658793 -507.946658793 Force two-norm initial, final = 0.555623 1.42005e-11 Force max component initial, final = 0.500949 1.3492e-11 Final line search alpha, max atom move = 1 1.3492e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5352 | 1.5352 | 1.5352 | 0.0 | 89.36 Neigh | 0.030939 | 0.030939 | 0.030939 | 0.0 | 1.80 Comm | 0.036503 | 0.036503 | 0.036503 | 0.0 | 2.12 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.05 Other | | 0.1143 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37146 ave 37146 max 37146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37146 Ave neighs/atom = 320.224 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 : 669838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669838 -507.86869 -507.86869 71.289743 -303.26861 -138.84527 655.98312 -507.86869 0 669900 -507.87065 -507.87065 5.1853394 13.178956 6.2096512 -3.8325891 -507.87065 0 670000 -507.87068 -507.87068 -0.11327264 1.0834739 -1.4518724 0.028580519 -507.87068 0 670100 -507.87068 -507.87068 -0.013984515 -0.015228352 -0.019394587 -0.0073306065 -507.87068 0 670200 -507.87068 -507.87068 -0.00025724984 0.00036650844 0.00056942062 -0.0017076786 -507.87068 0 670300 -507.87068 -507.87068 2.3517616e-07 4.1642691e-07 8.431031e-08 2.0479127e-07 -507.87068 0 670354 -507.87068 -507.87068 1.5452648e-08 1.5443484e-08 -3.8011643e-09 3.4715623e-08 -507.87068 0 Loop time of 1.29029 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.868693344 -507.870682832 -507.870682832 Force two-norm initial, final = 0.610806 3.19496e-11 Force max component initial, final = 0.517893 2.74039e-11 Final line search alpha, max atom move = 1 2.74039e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1302 | 1.1302 | 1.1302 | 0.0 | 87.60 Neigh | 0.046554 | 0.046554 | 0.046554 | 0.0 | 3.61 Comm | 0.028115 | 0.028115 | 0.028115 | 0.0 | 2.18 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.05 Other | | 0.08455 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37162 ave 37162 max 37162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37162 Ave neighs/atom = 320.362 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 : 670354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670354 -507.77813 -507.77813 28.987406 -434.15545 -129.8348 650.95247 -507.77813 0 670400 -507.77996 -507.77996 -23.247403 -167.47302 0.12801063 97.602796 -507.77996 0 670500 -507.78001 -507.78001 -1.9998995 -2.4529824 -0.79204007 -2.7546761 -507.78001 0 670600 -507.78001 -507.78001 -0.20065542 -1.1256985 -0.62152895 1.1452612 -507.78001 0 670700 -507.78001 -507.78001 -0.49637473 -0.17968688 -1.1960794 -0.11335795 -507.78001 0 670800 -507.78001 -507.78001 0.099732188 0.21372095 0.013099767 0.072375849 -507.78001 0 670900 -507.78001 -507.78001 1.2863519e-05 2.4283461e-05 -2.5607797e-05 3.9914893e-05 -507.78001 0 671000 -507.78001 -507.78001 2.425858e-06 -8.9218643e-07 -1.8737945e-05 2.6907705e-05 -507.78001 0 671100 -507.78001 -507.78001 -8.6745903e-08 -9.4456181e-08 -1.1543237e-07 -5.0349155e-08 -507.78001 0 671166 -507.78001 -507.78001 -1.4017892e-08 -6.6337355e-09 2.7580638e-09 -3.8178005e-08 -507.78001 0 Loop time of 1.99136 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.778130967 -507.780012861 -507.780012861 Force two-norm initial, final = 0.653019 3.09779e-11 Force max component initial, final = 0.514001 3.01411e-11 Final line search alpha, max atom move = 1 3.01411e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.758 | 1.758 | 1.758 | 0.0 | 88.28 Neigh | 0.057547 | 0.057547 | 0.057547 | 0.0 | 2.89 Comm | 0.043027 | 0.043027 | 0.043027 | 0.0 | 2.16 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.05 Other | | 0.1315 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 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 : 671166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671166 -507.67607 -507.67607 30.339803 -516.22329 -108.66582 715.90852 -507.67607 0 671200 -507.67834 -507.67834 -36.464354 -24.687243 -38.438893 -46.266925 -507.67834 0 671300 -507.67844 -507.67844 12.412595 9.6085252 15.535759 12.0935 -507.67844 0 671400 -507.67844 -507.67844 -0.22649556 -0.14224107 -0.40192766 -0.13531795 -507.67844 0 671500 -507.67844 -507.67844 0.01900746 -0.15960495 -0.14892091 0.36554823 -507.67844 0 671600 -507.67844 -507.67844 -0.0081594701 0.0054718126 0.0020918535 -0.032042076 -507.67844 0 671700 -507.67844 -507.67844 1.175222e-05 0.00011881923 -0.0001442043 6.0641734e-05 -507.67844 0 671800 -507.67844 -507.67844 0.00018924622 0.0002033014 0.00030109648 6.3340773e-05 -507.67844 0 671900 -507.67844 -507.67844 2.0121777e-07 1.2859481e-05 -1.1783861e-05 -4.7196675e-07 -507.67844 0 672000 -507.67844 -507.67844 -8.1750188e-09 -1.4230713e-08 -2.8256802e-09 -7.4686632e-09 -507.67844 0 672092 -507.67844 -507.67844 -1.4207867e-09 -6.1873301e-09 5.6030813e-11 1.8689392e-09 -507.67844 0 Loop time of 2.24675 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.676071137 -507.678437314 -507.678437314 Force two-norm initial, final = 0.73135 5.83794e-12 Force max component initial, final = 0.565363 4.88807e-12 Final line search alpha, max atom move = 1 4.88807e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9971 | 1.9971 | 1.9971 | 0.0 | 88.89 Neigh | 0.051368 | 0.051368 | 0.051368 | 0.0 | 2.29 Comm | 0.048211 | 0.048211 | 0.048211 | 0.0 | 2.15 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.05 Other | | 0.1487 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672092 -507.63738 -507.63738 21.727302 56.448952 -275.69459 284.42754 -507.63738 0 672100 -507.6376 -507.6376 92.255909 145.8456 -7.1075069 138.02963 -507.6376 0 672200 -507.63771 -507.63771 1.5758605 -14.397477 5.6922317 13.432826 -507.63771 0 672300 -507.63771 -507.63771 0.90959216 -2.9375946 4.252236 1.4141351 -507.63771 0 672400 -507.63771 -507.63771 -0.68575263 -0.97607723 -0.94798187 -0.1331988 -507.63771 0 672500 -507.63771 -507.63771 -0.0056285741 0.0011755542 -0.0043021291 -0.013759147 -507.63771 0 672600 -507.63771 -507.63771 -0.00025804387 0.0010105565 -0.0031032434 0.0013185553 -507.63771 0 672700 -507.63771 -507.63771 -3.090639e-07 6.4410738e-07 2.0566007e-08 -1.5918651e-06 -507.63771 0 672800 -507.63771 -507.63771 -2.3377271e-08 6.4217397e-10 1.0325378e-07 -1.7402777e-07 -507.63771 0 672879 -507.63771 -507.63771 -1.3012937e-10 -2.401056e-11 -9.6859089e-10 6.0221333e-10 -507.63771 0 Loop time of 1.94116 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 = -507.637377161 -507.637708193 -507.637708193 Force two-norm initial, final = 0.323554 1.69586e-12 Force max component initial, final = 0.224652 7.65165e-13 Final line search alpha, max atom move = 1 7.65165e-13 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7309 | 1.7309 | 1.7309 | 0.0 | 89.17 Neigh | 0.040235 | 0.040235 | 0.040235 | 0.0 | 2.07 Comm | 0.040962 | 0.040962 | 0.040962 | 0.0 | 2.11 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.05 Other | | 0.1278 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 672879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672879 -507.52759 -507.52759 120.03486 -492.40206 -84.718751 937.22538 -507.52759 0 672900 -507.53149 -507.53149 74.715543 -149.20459 246.70482 126.6464 -507.53149 0 673000 -507.53198 -507.53198 -2.809182 -1.2373986 -8.6869853 1.4968379 -507.53198 0 673100 -507.53198 -507.53198 0.095011384 0.5348882 -1.9106978 1.6608438 -507.53198 0 673200 -507.53198 -507.53198 -0.33155699 0.039401672 -0.88151088 -0.15256175 -507.53198 0 673300 -507.53198 -507.53198 0.00242915 -0.0021701589 -0.023231113 0.032688722 -507.53198 0 673400 -507.53198 -507.53198 2.015952e-05 0.00017811185 -3.6710868e-05 -8.0922422e-05 -507.53198 0 673500 -507.53198 -507.53198 2.5353515e-07 4.5470758e-07 -1.6307706e-08 3.2220558e-07 -507.53198 0 673569 -507.53198 -507.53198 -2.146093e-09 -2.3540588e-09 -1.6591681e-09 -2.4250521e-09 -507.53198 0 Loop time of 1.65338 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.527586085 -507.531982552 -507.531982552 Force two-norm initial, final = 0.882097 3.79721e-12 Force max component initial, final = 0.740315 1.91538e-12 Final line search alpha, max atom move = 1 1.91538e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4482 | 1.4482 | 1.4482 | 0.0 | 87.59 Neigh | 0.061427 | 0.061427 | 0.061427 | 0.0 | 3.72 Comm | 0.036239 | 0.036239 | 0.036239 | 0.0 | 2.19 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.06 Other | | 0.1064 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 673569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673569 -507.43086 -507.43086 27.856744 -585.59174 -121.19016 790.35213 -507.43086 0 673600 -507.4341 -507.4341 8.9562982 9.0648091 140.42744 -122.62335 -507.4341 0 673700 -507.43427 -507.43427 -1.0373005 4.1359687 -6.5805563 -0.66731375 -507.43427 0 673800 -507.43428 -507.43428 0.56349185 1.5943119 0.80425667 -0.70809302 -507.43428 0 673900 -507.43428 -507.43428 -0.039232185 -0.065349919 -0.20768562 0.15533898 -507.43428 0 673952 -507.43428 -507.43428 0.00066123959 0.00096778616 6.741937e-05 0.00094851325 -507.43428 0 Loop time of 0.991525 on 1 procs for 383 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.430858946 -507.434275901 -507.434275901 Force two-norm initial, final = 0.820965 4.63041e-06 Force max component initial, final = 0.624497 1.35223e-06 Final line search alpha, max atom move = 1 1.35223e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82001 | 0.82001 | 0.82001 | 0.0 | 82.70 Neigh | 0.086115 | 0.086115 | 0.086115 | 0.0 | 8.69 Comm | 0.023708 | 0.023708 | 0.023708 | 0.0 | 2.39 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.05 Other | | 0.06106 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 673952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673952 -507.34306 -507.34306 -51.846853 -612.82697 -152.68941 609.97582 -507.34306 0 674000 -507.34527 -507.34527 -5.6889609 -7.261488 -18.225525 8.4201302 -507.34527 0 674100 -507.34534 -507.34534 0.16223188 0.42263254 -0.050538109 0.11460122 -507.34534 0 674200 -507.34534 -507.34534 0.001262595 0.025705012 -0.019592219 -0.0023250077 -507.34534 0 674300 -507.34534 -507.34534 -0.0051524227 -0.028433205 0.033262631 -0.020286695 -507.34534 0 674400 -507.34534 -507.34534 0.00027504729 -0.003209951 -0.0027800604 0.0068151533 -507.34534 0 674500 -507.34534 -507.34534 2.6539274e-06 3.2833038e-06 3.2618073e-06 1.4166712e-06 -507.34534 0 674600 -507.34534 -507.34534 -6.7878764e-08 -1.0265289e-07 -8.3422551e-08 -1.7560848e-08 -507.34534 0 674650 -507.34534 -507.34534 -3.1139847e-08 -4.6828204e-08 -4.1385446e-08 -5.2058922e-09 -507.34534 0 Loop time of 1.6484 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 = -507.343056411 -507.345337314 -507.345337314 Force two-norm initial, final = 0.72383 5.03978e-11 Force max component initial, final = 0.484343 3.70233e-11 Final line search alpha, max atom move = 1 3.70233e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4688 | 1.4688 | 1.4688 | 0.0 | 89.10 Neigh | 0.036735 | 0.036735 | 0.036735 | 0.0 | 2.23 Comm | 0.034841 | 0.034841 | 0.034841 | 0.0 | 2.11 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.05 Other | | 0.107 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 41 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674650 -507.26589 -507.26589 -85.237022 -552.67066 -173.09547 470.05507 -507.26589 0 674700 -507.26733 -507.26733 -14.756103 -7.9753936 -12.166774 -24.12614 -507.26733 0 674800 -507.26736 -507.26736 0.28168314 -1.1455862 -1.2513382 3.2419738 -507.26736 0 674900 -507.26736 -507.26736 -0.15923315 0.0060757552 -0.33340771 -0.15036749 -507.26736 0 675000 -507.26736 -507.26736 0.15767582 -0.053464993 0.025787282 0.50070516 -507.26736 0 675100 -507.26736 -507.26736 -4.4086954e-06 -0.00028441827 -0.00070019991 0.00097139209 -507.26736 0 675200 -507.26736 -507.26736 3.5423632e-05 4.023726e-05 2.7253105e-05 3.8780531e-05 -507.26736 0 675300 -507.26736 -507.26736 -3.9842541e-07 -4.6274254e-07 -2.6231987e-07 -4.7021381e-07 -507.26736 0 675400 -507.26736 -507.26736 5.4158143e-09 1.7274007e-08 -1.6482539e-09 6.216893e-10 -507.26736 0 675476 -507.26736 -507.26736 3.2826079e-09 4.0683848e-09 2.1472254e-09 3.6322136e-09 -507.26736 0 Loop time of 1.95511 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.265888799 -507.267360786 -507.267360786 Force two-norm initial, final = 0.612876 7.26944e-12 Force max component initial, final = 0.436871 3.21682e-12 Final line search alpha, max atom move = 1 3.21682e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.742 | 1.742 | 1.742 | 0.0 | 89.10 Neigh | 0.041617 | 0.041617 | 0.041617 | 0.0 | 2.13 Comm | 0.041377 | 0.041377 | 0.041377 | 0.0 | 2.12 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.06 Other | | 0.1288 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 45 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 : 675476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675476 -507.20258 -507.20258 -71.326266 -412.92229 -170.80246 369.74595 -507.20258 0 675500 -507.2034 -507.2034 -19.129947 -16.216952 -4.8949474 -36.277942 -507.2034 0 675600 -507.20349 -507.20349 -1.0892159 -0.56667969 1.4738699 -4.1748379 -507.20349 0 675700 -507.20349 -507.20349 0.049932694 0.33754721 0.46220854 -0.64995767 -507.20349 0 675800 -507.20349 -507.20349 -0.16954506 -0.1503687 -0.20173283 -0.15653364 -507.20349 0 675900 -507.20349 -507.20349 0.00011216357 0.00014823869 7.6902919e-05 0.0001113491 -507.20349 0 675978 -507.20349 -507.20349 -6.6523e-08 -5.0438765e-07 4.7313096e-07 -1.6831231e-07 -507.20349 0 Loop time of 1.20726 on 1 procs for 502 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.202576999 -507.203490925 -507.203490925 Force two-norm initial, final = 0.477017 6.05146e-10 Force max component initial, final = 0.326442 3.98833e-10 Final line search alpha, max atom move = 1 3.98833e-10 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0678 | 1.0678 | 1.0678 | 0.0 | 88.45 Neigh | 0.035555 | 0.035555 | 0.035555 | 0.0 | 2.95 Comm | 0.025637 | 0.025637 | 0.025637 | 0.0 | 2.12 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.05 Other | | 0.07746 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675978 -507.15602 -507.15602 -23.984084 -224.47908 -141.64309 294.16992 -507.15602 0 676000 -507.15648 -507.15648 -48.828012 -47.127346 -136.87056 37.513868 -507.15648 0 676100 -507.15654 -507.15654 -0.32948043 -0.79396179 -0.29281362 0.098334103 -507.15654 0 676200 -507.15654 -507.15654 -0.58254166 -1.9549165 -0.31401853 0.52131009 -507.15654 0 676300 -507.15654 -507.15654 -0.2655792 -0.21718006 -0.24691312 -0.33264443 -507.15654 0 676400 -507.15654 -507.15654 -0.055252695 0.086965718 0.017662735 -0.27038654 -507.15654 0 676500 -507.15654 -507.15654 -0.0034024018 -0.0047683128 -0.0037907388 -0.0016481537 -507.15654 0 676600 -507.15654 -507.15654 -6.3097102e-05 -7.8785593e-06 3.4290955e-05 -0.0002157037 -507.15654 0 676700 -507.15654 -507.15654 -3.2332129e-06 0.00016736712 -0.00017323451 -3.8322427e-06 -507.15654 0 676800 -507.15654 -507.15654 1.6139069e-08 8.2060246e-09 9.726228e-09 3.0484955e-08 -507.15654 0 676885 -507.15654 -507.15654 8.9887262e-10 2.6723581e-09 -1.580548e-09 1.6048078e-09 -507.15654 0 Loop time of 2.11223 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.156016856 -507.156542661 -507.156542661 Force two-norm initial, final = 0.328158 3.35045e-12 Force max component initial, final = 0.232585 2.1132e-12 Final line search alpha, max atom move = 1 2.1132e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8686 | 1.8686 | 1.8686 | 0.0 | 88.46 Neigh | 0.062013 | 0.062013 | 0.062013 | 0.0 | 2.94 Comm | 0.045014 | 0.045014 | 0.045014 | 0.0 | 2.13 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.06 Other | | 0.1352 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676885 -507.12775 -507.12775 17.526943 -65.672401 -94.382867 212.6361 -507.12775 0 676900 -507.12795 -507.12795 19.055208 7.8816593 25.208737 24.075228 -507.12795 0 677000 -507.12798 -507.12798 0.31895018 1.9072025 -0.71015546 -0.24019652 -507.12798 0 677100 -507.12798 -507.12798 -2.839359 -1.5416627 -4.95894 -2.0174745 -507.12798 0 677200 -507.12798 -507.12798 0.72410744 0.79374664 0.48175896 0.89681672 -507.12798 0 677300 -507.12798 -507.12798 -0.013222902 -0.013967541 -0.013514998 -0.012186165 -507.12798 0 677400 -507.12798 -507.12798 -3.6114089e-06 -1.2267908e-05 1.1658074e-05 -1.0224393e-05 -507.12798 0 677500 -507.12798 -507.12798 -2.0792453e-07 -2.8753234e-07 -5.0275868e-07 1.6651743e-07 -507.12798 0 677600 -507.12798 -507.12798 -1.5758537e-08 2.623405e-08 -1.6224819e-08 -5.728484e-08 -507.12798 0 677622 -507.12798 -507.12798 -1.2255135e-08 6.0040121e-08 -2.0041983e-08 -7.6763541e-08 -507.12798 0 Loop time of 1.71995 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.127750153 -507.127980287 -507.127980287 Force two-norm initial, final = 0.200824 7.99077e-11 Force max component initial, final = 0.168138 6.06998e-11 Final line search alpha, max atom move = 1 6.06998e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5475 | 1.5475 | 1.5475 | 0.0 | 89.97 Neigh | 0.023154 | 0.023154 | 0.023154 | 0.0 | 1.35 Comm | 0.035596 | 0.035596 | 0.035596 | 0.0 | 2.07 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.06 Other | | 0.1125 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 677622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677622 -507.11733 -507.11733 28.759399 16.42592 -37.454619 107.30689 -507.11733 0 677700 -507.11737 -507.11737 1.8096697 3.1267666 -0.10028373 2.4025262 -507.11737 0 677800 -507.11737 -507.11737 -0.077252121 -0.085351326 -0.088823363 -0.057581673 -507.11737 0 677900 -507.11737 -507.11737 -0.035356557 0.077971149 0.025560217 -0.20960104 -507.11737 0 678000 -507.11737 -507.11737 0.0041053467 0.032903438 -0.046614845 0.026027447 -507.11737 0 678100 -507.11737 -507.11737 2.1318322e-05 1.4389333e-05 1.1305085e-05 3.8260547e-05 -507.11737 0 678200 -507.11737 -507.11737 -7.0202884e-08 3.9121143e-08 -1.7546753e-07 -7.4262261e-08 -507.11737 0 678241 -507.11737 -507.11737 -7.1726285e-09 -4.7008253e-09 -1.169044e-08 -5.1266204e-09 -507.11737 0 Loop time of 1.3916 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.117332303 -507.117372434 -507.117372434 Force two-norm initial, final = 0.0935295 1.25318e-11 Force max component initial, final = 0.0848594 9.24552e-12 Final line search alpha, max atom move = 1 9.24552e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2593 | 1.2593 | 1.2593 | 0.0 | 90.49 Neigh | 0.013342 | 0.013342 | 0.013342 | 0.0 | 0.96 Comm | 0.028374 | 0.028374 | 0.028374 | 0.0 | 2.04 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.05 Other | | 0.0897 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 678241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678241 -507.12454 -507.12454 37.316389 97.708551 21.438826 -7.198209 -507.12454 0 678300 -507.12456 -507.12456 0.012317363 -0.042301339 -0.10660511 0.18585853 -507.12456 0 678400 -507.12456 -507.12456 -0.0040079956 0.019657208 -0.014305681 -0.017375513 -507.12456 0 678500 -507.12456 -507.12456 -0.00053325144 -0.0005578344 -0.00039130706 -0.00065061285 -507.12456 0 678600 -507.12456 -507.12456 6.6449264e-05 0.0002281336 0.00018872822 -0.00021751403 -507.12456 0 678700 -507.12456 -507.12456 9.2940403e-10 -6.3551372e-08 2.8129373e-08 3.8210211e-08 -507.12456 0 678771 -507.12456 -507.12456 -9.0463923e-10 9.5883451e-10 -1.2912339e-09 -2.3815183e-09 -507.12456 0 Loop time of 1.14806 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.124537654 -507.124561135 -507.124561135 Force two-norm initial, final = 0.0828674 2.68742e-12 Force max component initial, final = 0.0772733 1.88347e-12 Final line search alpha, max atom move = 1 1.88347e-12 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0422 | 1.0422 | 1.0422 | 0.0 | 90.78 Neigh | 0.0082908 | 0.0082908 | 0.0082908 | 0.0 | 0.72 Comm | 0.023323 | 0.023323 | 0.023323 | 0.0 | 2.03 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.06 Other | | 0.07346 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 678771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678771 -507.15121 -507.15121 34.758349 170.90931 73.571801 -140.20606 -507.15121 0 678800 -507.1514 -507.1514 -3.7293927 -13.41676 -4.3450761 6.5736577 -507.1514 0 678900 -507.15141 -507.15141 6.8719338 6.5917114 8.7307542 5.2933357 -507.15141 0 679000 -507.15142 -507.15142 -0.6183045 -3.3774186 -0.30375904 1.8262641 -507.15142 0 679100 -507.15142 -507.15142 1.1283721 2.5870301 0.94353721 -0.14545119 -507.15142 0 679200 -507.15142 -507.15142 0.10728341 0.1651624 0.12111306 0.035574761 -507.15142 0 679300 -507.15142 -507.15142 0.002765131 -0.0074169783 0.0072748414 0.0084375299 -507.15142 0 679400 -507.15142 -507.15142 -9.5437798e-05 -4.4932012e-05 -0.00019612925 -4.5252134e-05 -507.15142 0 679500 -507.15142 -507.15142 -1.2251571e-06 -1.2252751e-06 -1.0478141e-06 -1.402382e-06 -507.15142 0 679600 -507.15142 -507.15142 3.7510253e-09 4.4516808e-09 4.4297225e-09 2.3716727e-09 -507.15142 0 679667 -507.15142 -507.15142 4.6305735e-09 6.612569e-10 -5.6837787e-10 1.3798841e-08 -507.15142 0 Loop time of 1.98755 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.151209973 -507.15141667 -507.15141667 Force two-norm initial, final = 0.19489 1.09857e-11 Force max component initial, final = 0.135165 1.09131e-11 Final line search alpha, max atom move = 1 1.09131e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.775 | 1.775 | 1.775 | 0.0 | 89.31 Neigh | 0.045373 | 0.045373 | 0.045373 | 0.0 | 2.28 Comm | 0.041332 | 0.041332 | 0.041332 | 0.0 | 2.08 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.05 Other | | 0.1245 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 679667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679667 -507.19865 -507.19865 51.617255 308.40373 111.90505 -265.45702 -507.19865 0 679700 -507.19916 -507.19916 -10.706652 -53.937998 -16.836849 38.654892 -507.19916 0 679800 -507.19921 -507.19921 -9.8492598 -10.298739 -1.0096381 -18.239402 -507.19921 0 679900 -507.19921 -507.19921 0.47338432 0.39108995 0.49601834 0.53304467 -507.19921 0 680000 -507.19921 -507.19921 -0.071931225 -0.25686204 -0.27818069 0.31924905 -507.19921 0 680100 -507.19921 -507.19921 -0.024431905 -0.031073026 -0.010839037 -0.031383652 -507.19921 0 680200 -507.19921 -507.19921 4.7326238e-05 0.00065869625 -0.00013546491 -0.00038125262 -507.19921 0 680300 -507.19921 -507.19921 -1.5250555e-06 5.0078267e-05 -2.0970525e-05 -3.3682909e-05 -507.19921 0 680400 -507.19921 -507.19921 1.8987999e-05 2.1875408e-05 1.6480196e-05 1.8608392e-05 -507.19921 0 680500 -507.19921 -507.19921 2.8586884e-08 4.7055479e-08 1.9482172e-08 1.9223002e-08 -507.19921 0 680600 -507.19921 -507.19921 -3.8354001e-09 -2.1753744e-10 -5.6398325e-09 -5.6488305e-09 -507.19921 0 680700 -507.19921 -507.19921 -9.5657453e-09 -1.8914369e-08 -3.0089049e-09 -6.7739622e-09 -507.19921 0 680721 -507.19921 -507.19921 -1.0832019e-08 1.0854487e-08 -1.7660421e-08 -2.5690122e-08 -507.19921 0 Loop time of 2.39205 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.198647077 -507.199206648 -507.199206648 Force two-norm initial, final = 0.348453 2.62421e-11 Force max component initial, final = 0.243889 2.03168e-11 Final line search alpha, max atom move = 1 2.03168e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1211 | 2.1211 | 2.1211 | 0.0 | 88.67 Neigh | 0.069423 | 0.069423 | 0.069423 | 0.0 | 2.90 Comm | 0.05028 | 0.05028 | 0.05028 | 0.0 | 2.10 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.05 Other | | 0.1497 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680721 -507.26589 -507.26589 67.267976 457.471 129.88112 -385.54819 -507.26589 0 680800 -507.26694 -507.26694 7.8607493 -2.6113151 33.569609 -7.3760464 -507.26694 0 680900 -507.26694 -507.26694 -0.065112806 -0.26043455 1.921085 -1.8559889 -507.26694 0 681000 -507.26695 -507.26695 0.599191 1.5055612 -0.82838192 1.1203937 -507.26695 0 681100 -507.26695 -507.26695 0.31577791 0.90593927 0.15123978 -0.10984532 -507.26695 0 681200 -507.26695 -507.26695 0.00056914864 0.0024380217 0.0028368027 -0.0035673785 -507.26695 0 681300 -507.26695 -507.26695 9.1691292e-06 3.963326e-05 3.1112473e-05 -4.3238346e-05 -507.26695 0 681400 -507.26695 -507.26695 3.0643166e-08 4.2243341e-08 1.2378799e-07 -7.4101837e-08 -507.26695 0 681500 -507.26695 -507.26695 5.936652e-08 -8.4372644e-09 1.0272864e-07 8.3808182e-08 -507.26695 0 681539 -507.26695 -507.26695 9.0305751e-09 -1.7472085e-08 9.3082975e-10 4.3632981e-08 -507.26695 0 Loop time of 1.95711 on 1 procs for 818 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 = -507.265888252 -507.266945206 -507.266945206 Force two-norm initial, final = 0.502607 3.84323e-11 Force max component initial, final = 0.361736 3.45042e-11 Final line search alpha, max atom move = 1 3.45042e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7497 | 1.7497 | 1.7497 | 0.0 | 89.40 Neigh | 0.043249 | 0.043249 | 0.043249 | 0.0 | 2.21 Comm | 0.040108 | 0.040108 | 0.040108 | 0.0 | 2.05 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.05 Other | | 0.1228 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 681539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681539 -507.35035 -507.35035 55.950027 559.66714 123.80619 -515.62325 -507.35035 0 681600 -507.35204 -507.35204 -28.61736 -81.828968 -38.269172 34.246061 -507.35204 0 681700 -507.35209 -507.35209 -8.3434885 -5.5396943 -10.063024 -9.4277467 -507.35209 0 681800 -507.35209 -507.35209 -1.7577781 -3.6686983 0.7249325 -2.3295684 -507.35209 0 681900 -507.35209 -507.35209 0.26503719 0.14327423 0.52678365 0.12505369 -507.35209 0 682000 -507.35209 -507.35209 -0.00043681233 0.016233043 -0.017974826 0.00043134602 -507.35209 0 682100 -507.35209 -507.35209 7.5576889e-06 -7.2322738e-06 0.00010935447 -7.9449125e-05 -507.35209 0 682200 -507.35209 -507.35209 -2.442357e-07 -6.5301368e-07 2.8062212e-07 -3.6031554e-07 -507.35209 0 682300 -507.35209 -507.35209 -4.7799559e-10 -5.8589103e-08 1.1253412e-08 4.5901704e-08 -507.35209 0 682395 -507.35209 -507.35209 1.8062712e-09 1.3199053e-09 2.0401082e-09 2.0588002e-09 -507.35209 0 Loop time of 2.07345 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 = -507.35035414 -507.352090096 -507.352090096 Force two-norm initial, final = 0.633155 3.20841e-12 Force max component initial, final = 0.442487 1.62788e-12 Final line search alpha, max atom move = 1 1.62788e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.834 | 1.834 | 1.834 | 0.0 | 88.45 Neigh | 0.062952 | 0.062952 | 0.062952 | 0.0 | 3.04 Comm | 0.043789 | 0.043789 | 0.043789 | 0.0 | 2.11 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.06 Other | | 0.1314 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 68 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682395 -507.44906 -507.44906 14.074146 599.4351 109.1598 -666.37246 -507.44906 0 682400 -507.45088 -507.45088 180.45015 69.108103 376.24665 95.995689 -507.45088 0 682500 -507.45168 -507.45168 0.54574653 10.841955 6.174889 -15.379605 -507.45168 0 682600 -507.4517 -507.4517 0.41667825 0.49670526 0.73687507 0.016454414 -507.4517 0 682700 -507.4517 -507.4517 1.016243 0.74196994 1.4205901 0.88616899 -507.4517 0 682800 -507.4517 -507.4517 0.017004616 -0.11293209 0.059078297 0.10486764 -507.4517 0 682900 -507.4517 -507.4517 0.0061304956 0.028855245 0.032198154 -0.042661912 -507.4517 0 683000 -507.4517 -507.4517 -0.012443106 -0.011066927 -0.029950213 0.0036878229 -507.4517 0 683009 -507.4517 -507.4517 0.084009275 0.09265126 0.080308511 0.079068055 -507.4517 0 Loop time of 1.55607 on 1 procs for 614 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 = -507.449056098 -507.451703108 -507.451703108 Force two-norm initial, final = 0.743466 0.000118128 Force max component initial, final = 0.526762 7.3211e-05 Final line search alpha, max atom move = 1 7.3211e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3374 | 1.3374 | 1.3374 | 0.0 | 85.95 Neigh | 0.090074 | 0.090074 | 0.090074 | 0.0 | 5.79 Comm | 0.0338 | 0.0338 | 0.0338 | 0.0 | 2.17 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.05 Other | | 0.09385 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 683009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683009 -507.5602 -507.5602 -71.402228 558.90529 89.879899 -862.99188 -507.5602 0 683100 -507.56411 -507.56411 -11.273754 4.8005054 1.4203563 -40.042124 -507.56411 0 683200 -507.56416 -507.56416 4.0751672 -8.2630429 3.9700666 16.518478 -507.56416 0 683300 -507.56416 -507.56416 0.77152827 -1.1857857 0.5595892 2.9407813 -507.56416 0 683400 -507.56416 -507.56416 -0.11505942 -0.15260201 -0.14637306 -0.046203191 -507.56416 0 683500 -507.56416 -507.56416 -1.6867102e-05 -0.00056047757 0.000170577 0.00033929926 -507.56416 0 683600 -507.56416 -507.56416 3.0402722e-06 2.2876313e-06 -1.9498547e-06 8.7830399e-06 -507.56416 0 683700 -507.56416 -507.56416 9.031543e-07 1.0183351e-06 5.8254844e-07 1.1085793e-06 -507.56416 0 683729 -507.56416 -507.56416 -4.792655e-08 -7.0617176e-08 -1.4127677e-08 -5.9034799e-08 -507.56416 0 Loop time of 1.78764 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 = -507.560200204 -507.564163553 -507.564163553 Force two-norm initial, final = 0.852303 7.39165e-11 Force max component initial, final = 0.682037 5.57833e-11 Final line search alpha, max atom move = 1 5.57833e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5427 | 1.5427 | 1.5427 | 0.0 | 86.30 Neigh | 0.093996 | 0.093996 | 0.093996 | 0.0 | 5.26 Comm | 0.039399 | 0.039399 | 0.039399 | 0.0 | 2.20 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.05 Other | | 0.1104 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 683729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683729 -507.68396 -507.68396 -166.68809 465.28275 66.552175 -1031.8992 -507.68396 0 683800 -507.68866 -507.68866 -27.991468 30.039919 -21.996052 -92.018271 -507.68866 0 683900 -507.68877 -507.68877 10.414561 10.329774 11.476027 9.4378819 -507.68877 0 684000 -507.68877 -507.68877 0.16983068 -0.91743289 1.2732706 0.15365434 -507.68877 0 684100 -507.68877 -507.68877 -0.005638331 -0.099898718 0.089702799 -0.0067190741 -507.68877 0 684167 -507.68877 -507.68877 0.063763131 0.086839644 0.031459213 0.072990535 -507.68877 0 Loop time of 1.14675 on 1 procs for 438 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 = -507.683960438 -507.688767593 -507.688767593 Force two-norm initial, final = 0.936795 9.66323e-05 Force max component initial, final = 0.815279 6.85753e-05 Final line search alpha, max atom move = 1 6.85753e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96865 | 0.96865 | 0.96865 | 0.0 | 84.47 Neigh | 0.065668 | 0.065668 | 0.065668 | 0.0 | 5.73 Comm | 0.035531 | 0.035531 | 0.035531 | 0.0 | 3.10 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.05 Other | | 0.0762 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 684167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684167 -507.81412 -507.81412 -117.12199 472.56064 95.083492 -919.0101 -507.81412 0 684200 -507.81718 -507.81718 -32.052506 -35.730142 -18.727087 -41.700289 -507.81718 0 684300 -507.81746 -507.81746 0.3986523 -3.9129288 -0.028809178 5.1376949 -507.81746 0 684400 -507.81746 -507.81746 0.22476642 3.2505562 -0.04853979 -2.5277172 -507.81746 0 684500 -507.81746 -507.81746 0.44701122 -0.31639709 0.26056677 1.396864 -507.81746 0 684600 -507.81746 -507.81746 -0.84830068 -0.81226841 -1.0460117 -0.68662194 -507.81746 0 684700 -507.81746 -507.81746 2.2185241e-05 0.00010642893 4.0722947e-05 -8.0596156e-05 -507.81746 0 684800 -507.81746 -507.81746 4.9717777e-07 4.1888583e-06 1.3997242e-05 -1.6694567e-05 -507.81746 0 684900 -507.81746 -507.81746 3.0800037e-10 -1.5804227e-09 -1.7899742e-09 4.2943979e-09 -507.81746 0 684967 -507.81746 -507.81746 1.1822689e-09 2.0720484e-09 1.4349688e-09 3.9789606e-11 -507.81746 0 Loop time of 2.00231 on 1 procs for 800 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 = -507.814117604 -507.817460191 -507.817460191 Force two-norm initial, final = 0.853364 4.28641e-12 Force max component initial, final = 0.725845 1.63585e-12 Final line search alpha, max atom move = 1 1.63585e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7821 | 1.7821 | 1.7821 | 0.0 | 89.00 Neigh | 0.055375 | 0.055375 | 0.055375 | 0.0 | 2.77 Comm | 0.040613 | 0.040613 | 0.040613 | 0.0 | 2.03 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.05 Other | | 0.1229 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 684967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684967 -507.93671 -507.93671 -86.097453 420.94596 132.06788 -811.3062 -507.93671 0 685000 -507.93892 -507.93892 56.01462 70.166076 55.411248 42.466534 -507.93892 0 685100 -507.93918 -507.93918 0.033259848 3.5222225 -2.6290093 -0.79343366 -507.93918 0 685200 -507.93918 -507.93918 0.85489568 2.2214393 0.71199543 -0.36874769 -507.93918 0 685300 -507.93918 -507.93918 0.5626198 -0.88266991 1.0404339 1.5300954 -507.93918 0 685400 -507.93918 -507.93918 0.13230444 0.056570518 0.20799857 0.13234422 -507.93918 0 685500 -507.93918 -507.93918 0.00056298047 0.00080665221 0.0005361958 0.00034609341 -507.93918 0 685600 -507.93918 -507.93918 1.6005334e-05 2.7406809e-05 -3.3837948e-05 5.4447141e-05 -507.93918 0 685700 -507.93918 -507.93918 -5.4463759e-08 -4.4598518e-07 -2.3369281e-06 2.619522e-06 -507.93918 0 685769 -507.93918 -507.93918 -1.6586601e-09 -7.2964016e-09 -3.8136364e-09 6.1340576e-09 -507.93918 0 Loop time of 2.02407 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 = -507.936707416 -507.939182081 -507.939182081 Force two-norm initial, final = 0.757804 9.10698e-12 Force max component initial, final = 0.640645 5.75963e-12 Final line search alpha, max atom move = 1 5.75963e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.76 | 1.76 | 1.76 | 0.0 | 86.96 Neigh | 0.094438 | 0.094438 | 0.094438 | 0.0 | 4.67 Comm | 0.043517 | 0.043517 | 0.043517 | 0.0 | 2.15 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.05 Other | | 0.1249 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685769 -508.04593 -508.04593 -135.24746 266.73867 154.28877 -826.76984 -508.04593 0 685800 -508.04828 -508.04828 -8.9134094 -21.253324 1.8711916 -7.3580959 -508.04828 0 685900 -508.04844 -508.04844 -0.37925836 17.181246 1.1587628 -19.477783 -508.04844 0 686000 -508.04845 -508.04845 -4.762688 -7.2481449 -3.5526491 -3.4872701 -508.04845 0 686100 -508.04845 -508.04845 -1.0969345 0.56916804 -1.3067581 -2.5532135 -508.04845 0 686200 -508.04845 -508.04845 -0.059676349 0.27107025 -0.25584931 -0.19424999 -508.04845 0 686300 -508.04845 -508.04845 -0.00063934006 0.0013873473 -0.0041701549 0.00086478743 -508.04845 0 686400 -508.04845 -508.04845 3.2232733e-05 -4.8956019e-05 3.9483595e-05 0.00010617062 -508.04845 0 686500 -508.04845 -508.04845 4.9527528e-07 2.5552647e-06 -1.7206425e-06 6.5120364e-07 -508.04845 0 686600 -508.04845 -508.04845 4.617371e-09 1.9500304e-08 -4.3747857e-09 -1.2734053e-09 -508.04845 0 686693 -508.04845 -508.04845 6.9151655e-09 3.0028696e-09 6.3582555e-09 1.1384371e-08 -508.04845 0 Loop time of 2.38926 on 1 procs for 924 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 = -508.04593403 -508.048450611 -508.048450611 Force two-norm initial, final = 0.725813 1.08395e-11 Force max component initial, final = 0.652759 8.98967e-12 Final line search alpha, max atom move = 1 8.98967e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0519 | 2.0519 | 2.0519 | 0.0 | 85.88 Neigh | 0.1329 | 0.1329 | 0.1329 | 0.0 | 5.56 Comm | 0.05159 | 0.05159 | 0.05159 | 0.0 | 2.16 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.05 Other | | 0.1514 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37254 ave 37254 max 37254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37254 Ave neighs/atom = 321.155 Neighbor list builds = 142 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686693 -508.14104 -508.14104 -237.12688 6.995349 152.97711 -871.3531 -508.14104 0 686700 -508.14294 -508.14294 90.888397 70.785229 94.637344 107.24262 -508.14294 0 686800 -508.14374 -508.14374 -25.427507 -32.26645 -36.983408 -7.0326626 -508.14374 0 686900 -508.14378 -508.14378 -14.478226 -7.8317624 -2.554868 -33.048047 -508.14378 0 687000 -508.14378 -508.14378 -2.3506941 -2.3135354 -2.6031096 -2.1354375 -508.14378 0 687100 -508.14379 -508.14379 -0.0018200351 0.027661145 0.21052167 -0.24364292 -508.14379 0 687200 -508.14379 -508.14379 -0.020416535 -0.030527064 -0.019015962 -0.01170658 -508.14379 0 687300 -508.14379 -508.14379 -1.4199639e-06 -0.00014655685 1.7623679e-05 0.00012467328 -508.14379 0 687400 -508.14379 -508.14379 4.2851167e-07 -2.1007461e-07 -1.9113195e-06 3.4069292e-06 -508.14379 0 687500 -508.14379 -508.14379 2.3885854e-09 -8.674467e-09 6.744368e-09 9.0958552e-09 -508.14379 0 687600 -508.14379 -508.14379 5.9272227e-10 4.1791252e-10 3.7474728e-09 -2.3872185e-09 -508.14379 0 687626 -508.14379 -508.14379 1.5211876e-09 3.5388498e-10 4.3296269e-09 -1.1994914e-10 -508.14379 0 Loop time of 2.45801 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.14103952 -508.143785204 -508.143785204 Force two-norm initial, final = 0.728682 3.97849e-12 Force max component initial, final = 0.687842 3.41682e-12 Final line search alpha, max atom move = 1 3.41682e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0187 | 2.0187 | 2.0187 | 0.0 | 82.13 Neigh | 0.23656 | 0.23656 | 0.23656 | 0.0 | 9.62 Comm | 0.057714 | 0.057714 | 0.057714 | 0.0 | 2.35 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.05 Other | | 0.1436 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 252 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687626 -508.2216 -508.2216 -311.65548 -273.98725 155.44241 -816.42162 -508.2216 0 687700 -508.22386 -508.22386 3.2938942 -33.408107 9.9524324 33.337357 -508.22386 0 687800 -508.22393 -508.22393 5.1874146 1.1265732 7.6509966 6.784674 -508.22393 0 687900 -508.22393 -508.22393 1.1658953 0.87528606 0.47086304 2.1515368 -508.22393 0 688000 -508.22393 -508.22393 -0.62702183 -2.1496374 -0.54383158 0.81240346 -508.22393 0 688100 -508.22393 -508.22393 -0.027830921 -0.039670389 -0.026507373 -0.017315003 -508.22393 0 688200 -508.22393 -508.22393 -0.012347412 -0.017539843 -0.0074624392 -0.012039954 -508.22393 0 688286 -508.22393 -508.22393 0.00015944334 -0.00015193049 0.00074629202 -0.00011603152 -508.22393 0 Loop time of 1.59587 on 1 procs for 660 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.221601102 -508.223928192 -508.223928192 Force two-norm initial, final = 0.716277 6.89805e-07 Force max component initial, final = 0.644332 5.8878e-07 Final line search alpha, max atom move = 1 5.8878e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3776 | 1.3776 | 1.3776 | 0.0 | 86.33 Neigh | 0.086924 | 0.086924 | 0.086924 | 0.0 | 5.45 Comm | 0.034783 | 0.034783 | 0.034783 | 0.0 | 2.18 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.05 Other | | 0.09559 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 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 : 688286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688286 -508.28336 -508.28336 -265.09678 -471.64551 222.21984 -545.86468 -508.28336 0 688300 -508.2842 -508.2842 174.53912 162.35669 207.70969 153.55098 -508.2842 0 688400 -508.28435 -508.28435 -4.169719 -7.5504657 -10.311191 5.3524996 -508.28435 0 688500 -508.28435 -508.28435 0.61913207 -0.95275341 -3.7924651 6.6026147 -508.28435 0 688600 -508.28436 -508.28436 1.2157919 -0.23052189 0.87322258 3.0046751 -508.28436 0 688700 -508.28436 -508.28436 0.11895264 0.090205566 0.16211548 0.10453688 -508.28436 0 688800 -508.28436 -508.28436 0.0026012578 0.007807796 0.0023697444 -0.0023737671 -508.28436 0 688900 -508.28436 -508.28436 9.2705763e-06 6.0715519e-05 -3.206537e-05 -8.3842011e-07 -508.28436 0 689000 -508.28436 -508.28436 -2.7349945e-08 -1.5989995e-07 2.1289691e-07 -1.350468e-07 -508.28436 0 689100 -508.28436 -508.28436 -5.033181e-09 -4.7590257e-09 -6.1286703e-09 -4.211847e-09 -508.28436 0 689192 -508.28436 -508.28436 2.3704601e-09 2.4698651e-09 5.9752374e-10 4.0439916e-09 -508.28436 0 Loop time of 2.01845 on 1 procs for 906 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.283357204 -508.284355356 -508.284355356 Force two-norm initial, final = 0.608355 4.10455e-12 Force max component initial, final = 0.430697 3.19074e-12 Final line search alpha, max atom move = 1 3.19074e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8059 | 1.8059 | 1.8059 | 0.0 | 89.47 Neigh | 0.047143 | 0.047143 | 0.047143 | 0.0 | 2.34 Comm | 0.041274 | 0.041274 | 0.041274 | 0.0 | 2.04 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.05 Other | | 0.1229 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37190 ave 37190 max 37190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37190 Ave neighs/atom = 320.603 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689192 -508.31913 -508.31913 -128.15418 -558.3513 318.03176 -144.14301 -508.31913 0 689200 -508.31927 -508.31927 -22.486602 -45.878268 -16.894579 -4.6869595 -508.31927 0 689300 -508.3193 -508.3193 -0.53380142 2.0201835 -1.5854924 -2.0360954 -508.3193 0 689400 -508.3193 -508.3193 -0.12164909 -0.077639516 1.5992085 -1.8865162 -508.3193 0 689500 -508.3193 -508.3193 -0.071980161 0.67583314 0.22270513 -1.1144788 -508.3193 0 689600 -508.3193 -508.3193 -0.041632294 -0.11017901 -0.10884673 0.094128862 -508.3193 0 689700 -508.3193 -508.3193 0.018388252 0.0090134457 0.0032432672 0.042908042 -508.3193 0 689800 -508.3193 -508.3193 0.010153727 0.015401675 0.0087417429 0.0063177624 -508.3193 0 689900 -508.3193 -508.3193 -7.4437294e-05 0.0029754578 0.00044361455 -0.0036423842 -508.3193 0 690000 -508.3193 -508.3193 -7.8516641e-07 -4.4090644e-06 3.0085883e-06 -9.5502316e-07 -508.3193 0 690100 -508.3193 -508.3193 -8.8546747e-09 -4.0542019e-09 -9.4789756e-09 -1.3030847e-08 -508.3193 0 690158 -508.3193 -508.3193 -2.4909464e-09 -4.5262084e-09 1.9203567e-09 -4.8669875e-09 -508.3193 0 Loop time of 2.31895 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.319132812 -508.319298011 -508.319298011 Force two-norm initial, final = 0.520762 7.01754e-12 Force max component initial, final = 0.44047 3.83927e-12 Final line search alpha, max atom move = 1 3.83927e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1036 | 2.1036 | 2.1036 | 0.0 | 90.71 Neigh | 0.018736 | 0.018736 | 0.018736 | 0.0 | 0.81 Comm | 0.046552 | 0.046552 | 0.046552 | 0.0 | 2.01 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.05 Other | | 0.1486 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690158 -508.32617 -508.32617 10.594695 -550.77847 382.72138 199.84118 -508.32617 0 690200 -508.32643 -508.32643 3.260227 5.8514118 0.12239442 3.8068746 -508.32643 0 690300 -508.32643 -508.32643 0.18633355 1.8666256 -1.6590472 0.35142225 -508.32643 0 690400 -508.32643 -508.32643 -2.06719 -1.9711869 -1.5938576 -2.6365254 -508.32643 0 690500 -508.32643 -508.32643 -0.08038245 0.10905163 0.13882718 -0.48902616 -508.32643 0 690600 -508.32643 -508.32643 0.0017437743 0.0029793726 0.013106026 -0.010854075 -508.32643 0 690700 -508.32643 -508.32643 -0.0002203822 -0.0015510929 0.0039681935 -0.0030782472 -508.32643 0 690800 -508.32643 -508.32643 -2.6386802e-05 7.3902439e-05 -3.8664343e-05 -0.0001143985 -508.32643 0 690900 -508.32643 -508.32643 3.8079331e-08 4.2679945e-07 -6.5750653e-07 3.4494507e-07 -508.32643 0 691000 -508.32643 -508.32643 -4.7499628e-09 -1.1318628e-08 2.3633369e-08 -2.6564629e-08 -508.32643 0 691059 -508.32643 -508.32643 -6.5233889e-09 -5.5918857e-09 -8.6811781e-09 -5.2971029e-09 -508.32643 0 Loop time of 2.05222 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 = -508.326168529 -508.326430646 -508.326430646 Force two-norm initial, final = 0.555287 1.01812e-11 Force max component initial, final = 0.434463 6.84647e-12 Final line search alpha, max atom move = 1 6.84647e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8657 | 1.8657 | 1.8657 | 0.0 | 90.91 Neigh | 0.0145 | 0.0145 | 0.0145 | 0.0 | 0.71 Comm | 0.040728 | 0.040728 | 0.040728 | 0.0 | 1.98 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.05 Other | | 0.13 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37426 ave 37426 max 37426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37426 Ave neighs/atom = 322.638 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691059 -508.30567 -508.30567 91.285211 -524.62191 409.32826 389.14928 -508.30567 0 691100 -508.30618 -508.30618 -5.0266675 2.5469627 -20.566308 2.9393425 -508.30618 0 691200 -508.3062 -508.3062 0.0072226324 0.015066268 0.020246672 -0.013645043 -508.3062 0 691300 -508.3062 -508.3062 -0.014511994 -0.17577996 0.090982375 0.041261607 -508.3062 0 691398 -508.3062 -508.3062 -0.0012744334 -0.00069755022 -0.0020219591 -0.0011037909 -508.3062 0 Loop time of 0.775734 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.305667932 -508.306198129 -508.306198129 Force two-norm initial, final = 0.615482 1.90384e-06 Force max component initial, final = 0.413834 1.59472e-06 Final line search alpha, max atom move = 1 1.59472e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68914 | 0.68914 | 0.68914 | 0.0 | 88.84 Neigh | 0.02187 | 0.02187 | 0.02187 | 0.0 | 2.82 Comm | 0.01606 | 0.01606 | 0.01606 | 0.0 | 2.07 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.05 Other | | 0.04819 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 691398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691398 -508.25903 -508.25903 106.88852 -520.61549 406.25928 435.02178 -508.25903 0 691400 -508.25916 -508.25916 27.35736 68.054592 38.140884 -24.123396 -508.25916 0 691500 -508.2596 -508.2596 -0.39237068 0.85806367 0.41789224 -2.4530679 -508.2596 0 691600 -508.2596 -508.2596 -0.019553786 0.015226787 -0.058956276 -0.014931867 -508.2596 0 691700 -508.2596 -508.2596 0.010745116 0.0019121788 0.0061256574 0.024197512 -508.2596 0 691800 -508.2596 -508.2596 -2.6370723e-05 0.00036456261 -0.00040241758 -4.125719e-05 -508.2596 0 691900 -508.2596 -508.2596 4.0955131e-09 -1.2669871e-08 -1.3820377e-08 3.8776788e-08 -508.2596 0 691979 -508.2596 -508.2596 -2.20266e-08 1.8003351e-08 -7.4372144e-09 -7.6645936e-08 -508.2596 0 Loop time of 1.32994 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.259032157 -508.259595896 -508.259595896 Force two-norm initial, final = 0.631481 6.26442e-11 Force max component initial, final = 0.410695 6.04587e-11 Final line search alpha, max atom move = 1 6.04587e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1982 | 1.1982 | 1.1982 | 0.0 | 90.10 Neigh | 0.020514 | 0.020514 | 0.020514 | 0.0 | 1.54 Comm | 0.027209 | 0.027209 | 0.027209 | 0.0 | 2.05 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.05 Other | | 0.08313 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37466 ave 37466 max 37466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37466 Ave neighs/atom = 322.983 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 : 691979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691979 -508.18882 -508.18882 115.36529 -493.24992 383.4407 455.9051 -508.18882 0 692000 -508.18937 -508.18937 -34.947016 21.448585 -80.882254 -45.40738 -508.18937 0 692100 -508.1894 -508.1894 -0.44967639 -4.1582107 -3.3826333 6.1918148 -508.1894 0 692200 -508.18941 -508.18941 4.6460405 5.3872637 3.6489229 4.9019349 -508.18941 0 692300 -508.18941 -508.18941 0.28080874 0.54391426 -1.3259292 1.6244412 -508.18941 0 692400 -508.18941 -508.18941 0.010325705 -0.007094705 0.041297012 -0.003225191 -508.18941 0 692500 -508.18941 -508.18941 -0.00052201624 -0.00077440239 -0.00034006983 -0.00045157649 -508.18941 0 692600 -508.18941 -508.18941 2.5710006e-06 1.6579416e-06 1.5588508e-06 4.4962093e-06 -508.18941 0 692700 -508.18941 -508.18941 6.6255778e-08 6.3408007e-08 2.2439398e-07 -8.9034653e-08 -508.18941 0 692789 -508.18941 -508.18941 -1.2228542e-10 3.9459493e-09 -2.9651331e-10 -4.0162922e-09 -508.18941 0 Loop time of 1.93454 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.188821966 -508.189408532 -508.189408532 Force two-norm initial, final = 0.61834 4.94579e-12 Force max component initial, final = 0.389131 3.16827e-12 Final line search alpha, max atom move = 1 3.16827e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7245 | 1.7245 | 1.7245 | 0.0 | 89.14 Neigh | 0.046366 | 0.046366 | 0.046366 | 0.0 | 2.40 Comm | 0.040159 | 0.040159 | 0.040159 | 0.0 | 2.08 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.05 Other | | 0.1223 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692789 -508.10314 -508.10314 197.871 -342.55855 350.95727 585.21427 -508.10314 0 692800 -508.10399 -508.10399 -17.071923 -13.862229 -11.89287 -25.460671 -508.10399 0 692900 -508.10416 -508.10416 -0.67131425 0.28349917 -1.3454127 -0.95202927 -508.10416 0 693000 -508.10417 -508.10417 -0.063999216 -1.1117701 0.43636494 0.48340749 -508.10417 0 693100 -508.10417 -508.10417 -0.00020912174 0.00029887212 -0.0014755848 0.00054934748 -508.10417 0 693200 -508.10417 -508.10417 5.4097213e-06 7.2613467e-06 6.604554e-06 2.3632633e-06 -508.10417 0 693300 -508.10417 -508.10417 1.3986883e-09 3.3656758e-10 3.8295445e-10 3.476543e-09 -508.10417 0 693332 -508.10417 -508.10417 2.5616652e-09 2.7971555e-09 -1.4109309e-09 6.2987712e-09 -508.10417 0 Loop time of 1.25915 on 1 procs for 543 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.103144096 -508.104165368 -508.104165368 Force two-norm initial, final = 0.617945 5.76816e-12 Force max component initial, final = 0.461714 4.96928e-12 Final line search alpha, max atom move = 1 4.96928e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1068 | 1.1068 | 1.1068 | 0.0 | 87.90 Neigh | 0.046872 | 0.046872 | 0.046872 | 0.0 | 3.72 Comm | 0.026715 | 0.026715 | 0.026715 | 0.0 | 2.12 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.05 Other | | 0.07791 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37454 ave 37454 max 37454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37454 Ave neighs/atom = 322.879 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 : 693332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693332 -508.01774 -508.01774 327.68011 -88.934204 309.59323 762.38131 -508.01774 0 693400 -508.01959 -508.01959 -1.3231768 -29.154292 -7.1310577 32.315819 -508.01959 0 693500 -508.01963 -508.01963 -2.1135126 -1.7754517 -0.4594175 -4.1056687 -508.01963 0 693600 -508.01963 -508.01963 -0.4258878 0.059090126 1.9379179 -3.2746714 -508.01963 0 693700 -508.01963 -508.01963 0.34187728 1.9042571 -0.099665334 -0.77895989 -508.01963 0 693800 -508.01963 -508.01963 0.02555358 0.0097395456 0.04044022 0.026480974 -508.01963 0 693900 -508.01963 -508.01963 1.9717202e-05 -6.6228433e-05 0.00021168272 -8.6302676e-05 -508.01963 0 693936 -508.01963 -508.01963 -6.0255801e-07 3.3733829e-06 4.3592438e-06 -9.5403007e-06 -508.01963 0 Loop time of 1.43396 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.017737095 -508.019627891 -508.019627891 Force two-norm initial, final = 0.679709 1.05562e-08 Force max component initial, final = 0.601572 7.52802e-09 Final line search alpha, max atom move = 1 7.52802e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2204 | 1.2204 | 1.2204 | 0.0 | 85.11 Neigh | 0.096171 | 0.096171 | 0.096171 | 0.0 | 6.71 Comm | 0.031906 | 0.031906 | 0.031906 | 0.0 | 2.23 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.05 Other | | 0.08466 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 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 : 693936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693936 -507.94657 -507.94657 310.42552 -2.4770064 246.38605 687.36752 -507.94657 0 694000 -507.94813 -507.94813 4.9734575 2.3030923 3.6524253 8.964855 -507.94813 0 694100 -507.94816 -507.94816 -1.8989425 -2.3544325 9.0377001 -12.380095 -507.94816 0 694200 -507.94816 -507.94816 -2.4376409 -1.6802945 -2.7604921 -2.872136 -507.94816 0 694300 -507.94816 -507.94816 -0.90089266 -2.5954671 0.0024186142 -0.10962946 -507.94816 0 694400 -507.94816 -507.94816 0.0057955474 -0.011578105 0.036506974 -0.0075422268 -507.94816 0 694500 -507.94816 -507.94816 -8.7950609e-06 0.00028370878 -0.00017637036 -0.0001337236 -507.94816 0 694600 -507.94816 -507.94816 4.1198857e-07 9.0017563e-06 7.9233938e-07 -8.5581299e-06 -507.94816 0 694700 -507.94816 -507.94816 -1.7044206e-08 -1.2502499e-08 -2.3180417e-08 -1.5449701e-08 -507.94816 0 694800 -507.94816 -507.94816 -2.116906e-08 -2.5376052e-08 1.9280318e-09 -4.005916e-08 -507.94816 0 694844 -507.94816 -507.94816 1.6055858e-10 -4.6518037e-09 -3.4298908e-09 8.5633702e-09 -507.94816 0 Loop time of 2.10256 on 1 procs for 908 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.946574932 -507.948164591 -507.948164591 Force two-norm initial, final = 0.601025 1.10362e-11 Force max component initial, final = 0.542509 6.75887e-12 Final line search alpha, max atom move = 1 6.75887e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8648 | 1.8648 | 1.8648 | 0.0 | 88.69 Neigh | 0.061656 | 0.061656 | 0.061656 | 0.0 | 2.93 Comm | 0.044122 | 0.044122 | 0.044122 | 0.0 | 2.10 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.05 Other | | 0.1307 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 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 : 694844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694844 -507.89303 -507.89303 232.35252 22.111631 176.07562 498.87031 -507.89303 0 694900 -507.89384 -507.89384 -6.4994308 -16.716445 10.310401 -13.092249 -507.89384 0 695000 -507.89387 -507.89387 -0.074381959 -0.23115864 -1.0370621 1.0450749 -507.89387 0 695100 -507.89387 -507.89387 -0.5358129 -0.50702985 -0.80146523 -0.29894361 -507.89387 0 695200 -507.89387 -507.89387 -0.11526501 0.23496381 0.59633835 -1.1770972 -507.89387 0 695300 -507.89387 -507.89387 -0.00074328026 0.0012528515 -0.0022370661 -0.0012456262 -507.89387 0 695400 -507.89387 -507.89387 -1.2771832e-07 2.2460789e-07 1.1733989e-07 -7.2510275e-07 -507.89387 0 695500 -507.89387 -507.89387 -7.1787226e-09 -2.0205781e-09 -2.1854387e-08 2.3387976e-09 -507.89387 0 695600 -507.89387 -507.89387 -1.320471e-10 -3.2989839e-11 -7.5969109e-10 3.9653964e-10 -507.89387 0 695624 -507.89387 -507.89387 7.6658803e-10 9.2287775e-10 3.9453186e-10 9.8235448e-10 -507.89387 0 Loop time of 1.71406 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 = -507.893026425 -507.893870283 -507.893870283 Force two-norm initial, final = 0.435177 1.53974e-12 Force max component initial, final = 0.39383 7.75536e-13 Final line search alpha, max atom move = 1 7.75536e-13 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5259 | 1.5259 | 1.5259 | 0.0 | 89.02 Neigh | 0.04649 | 0.04649 | 0.04649 | 0.0 | 2.71 Comm | 0.035165 | 0.035165 | 0.035165 | 0.0 | 2.05 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.05 Other | | 0.1054 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695624 -507.85785 -507.85785 115.40039 -14.443829 90.419201 270.22581 -507.85785 0 695700 -507.85809 -507.85809 0.58788408 -1.9916913 -2.5627975 6.318141 -507.85809 0 695800 -507.85809 -507.85809 -1.1008984 -1.6987798 -0.96306533 -0.6408502 -507.85809 0 695900 -507.8581 -507.8581 0.022124534 0.54283697 -0.15512324 -0.32134012 -507.8581 0 696000 -507.8581 -507.8581 -0.0063945443 -0.055189781 0.10034345 -0.064337305 -507.8581 0 696100 -507.8581 -507.8581 -0.0040524632 0.0002297296 0.0060930577 -0.018480177 -507.8581 0 696200 -507.8581 -507.8581 -0.00035698207 0.003364708 -0.0031336261 -0.0013020281 -507.8581 0 696300 -507.8581 -507.8581 0.0027324754 0.0094848423 0.0003864016 -0.0016738177 -507.8581 0 696400 -507.8581 -507.8581 6.4234287e-08 4.6801e-06 1.4914863e-06 -5.9788834e-06 -507.8581 0 696500 -507.8581 -507.8581 1.8564357e-08 2.8085998e-08 -9.9188854e-09 3.7525959e-08 -507.8581 0 696523 -507.8581 -507.8581 3.3816507e-10 -8.1689115e-09 2.8970724e-09 6.2863343e-09 -507.8581 0 Loop time of 1.95866 on 1 procs for 899 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.857851427 -507.858095079 -507.858095079 Force two-norm initial, final = 0.233692 9.46123e-12 Force max component initial, final = 0.213368 6.45078e-12 Final line search alpha, max atom move = 1 6.45078e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7802 | 1.7802 | 1.7802 | 0.0 | 90.89 Neigh | 0.026524 | 0.026524 | 0.026524 | 0.0 | 1.35 Comm | 0.036722 | 0.036722 | 0.036722 | 0.0 | 1.87 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.05 Other | | 0.114 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 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 : 696523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696523 -507.84079 -507.84079 -6.8142669 -49.323303 -7.5004888 36.380991 -507.84079 0 696600 -507.8408 -507.8408 0.13673587 -1.8867072 1.8852536 0.41166119 -507.8408 0 696700 -507.8408 -507.8408 -0.12207542 -1.3078027 -0.020144642 0.96172108 -507.8408 0 696800 -507.8408 -507.8408 -0.05849292 -0.78464369 -0.81847308 1.427638 -507.8408 0 696900 -507.8408 -507.8408 0.39488951 0.40358513 0.46377045 0.31731294 -507.8408 0 696987 -507.8408 -507.8408 0.097579018 0.1337064 0.054089307 0.10494135 -507.8408 0 Loop time of 0.888344 on 1 procs for 464 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.840786262 -507.840804397 -507.840804397 Force two-norm initial, final = 0.0517638 0.000148162 Force max component initial, final = 0.0389492 0.000105586 Final line search alpha, max atom move = 1 0.000105586 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80987 | 0.80987 | 0.80987 | 0.0 | 91.17 Neigh | 0.0089355 | 0.0089355 | 0.0089355 | 0.0 | 1.01 Comm | 0.017434 | 0.017434 | 0.017434 | 0.0 | 1.96 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.05 Other | | 0.05151 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696987 -507.84266 -507.84266 -121.22631 -76.566537 -103.02447 -184.08793 -507.84266 0 697000 -507.84285 -507.84285 60.004225 125.63908 35.233988 19.139611 -507.84285 0 697100 -507.84288 -507.84288 -0.61204108 -1.0428148 0.60285576 -1.3961642 -507.84288 0 697200 -507.84288 -507.84288 0.11701098 0.089187458 0.15567702 0.10616845 -507.84288 0 697300 -507.84288 -507.84288 -0.00011099392 -0.00016181122 0.00023760089 -0.00040877143 -507.84288 0 697400 -507.84288 -507.84288 -3.0029823e-07 -5.2457288e-07 -6.91174e-08 -3.0720441e-07 -507.84288 0 697474 -507.84288 -507.84288 -1.2965062e-09 -3.879559e-09 -2.88978e-09 2.8798205e-09 -507.84288 0 Loop time of 0.949026 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.842658562 -507.842883764 -507.842883764 Force two-norm initial, final = 0.189187 7.27307e-12 Force max component initial, final = 0.145369 3.06335e-12 Final line search alpha, max atom move = 1 3.06335e-12 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84928 | 0.84928 | 0.84928 | 0.0 | 89.49 Neigh | 0.025577 | 0.025577 | 0.025577 | 0.0 | 2.70 Comm | 0.019376 | 0.019376 | 0.019376 | 0.0 | 2.04 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.05 Other | | 0.0542 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697474 -507.865 -507.865 -203.80348 -60.453675 -182.7993 -368.15745 -507.865 0 697500 -507.86569 -507.86569 -9.1943502 3.8349347 11.247002 -42.664987 -507.86569 0 697600 -507.86577 -507.86577 1.428944 2.073025 1.4033053 0.81050153 -507.86577 0 697700 -507.86577 -507.86577 -0.078680995 0.045920276 -0.39133522 0.10937196 -507.86577 0 697800 -507.86577 -507.86577 0.0020545024 0.013269569 -0.0047327608 -0.0023733006 -507.86577 0 697900 -507.86577 -507.86577 1.2300035e-06 -6.4650172e-06 5.2668296e-07 9.6283449e-06 -507.86577 0 698000 -507.86577 -507.86577 2.4094904e-08 -5.0211654e-08 4.6976262e-08 7.5520105e-08 -507.86577 0 698100 -507.86577 -507.86577 1.1641797e-08 1.9258551e-08 1.287191e-08 2.7949312e-09 -507.86577 0 698200 -507.86577 -507.86577 4.3509827e-08 5.3268725e-08 2.4471223e-08 5.2789533e-08 -507.86577 0 698274 -507.86577 -507.86577 -6.7497088e-09 -3.2765021e-09 -1.6154899e-09 -1.5357135e-08 -507.86577 0 Loop time of 1.53005 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.865001162 -507.865772901 -507.865772901 Force two-norm initial, final = 0.349223 1.32232e-11 Force max component initial, final = 0.290691 1.21251e-11 Final line search alpha, max atom move = 1 1.21251e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3721 | 1.3721 | 1.3721 | 0.0 | 89.67 Neigh | 0.038058 | 0.038058 | 0.038058 | 0.0 | 2.49 Comm | 0.031221 | 0.031221 | 0.031221 | 0.0 | 2.04 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.05 Other | | 0.08769 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 698274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698274 -507.90765 -507.90765 -247.7075 15.324944 -254.31049 -504.13694 -507.90765 0 698300 -507.90895 -507.90895 6.7350044 59.310308 -19.631633 -19.473662 -507.90895 0 698400 -507.90909 -507.90909 -0.67334724 -1.0585607 -0.75389227 -0.20758877 -507.90909 0 698500 -507.90909 -507.90909 0.075155803 -0.85210895 -0.53203062 1.609607 -507.90909 0 698600 -507.90909 -507.90909 1.2837849 1.4851669 0.50628732 1.8599005 -507.90909 0 698700 -507.90909 -507.90909 0.53135578 1.0577271 0.21083088 0.32550939 -507.90909 0 698800 -507.90909 -507.90909 0.039998479 0.071520984 0.018816438 0.029658016 -507.90909 0 698900 -507.90909 -507.90909 0.013217719 0.10375775 -0.017253365 -0.046851225 -507.90909 0 699000 -507.90909 -507.90909 7.2921444e-05 -0.0025997849 0.0027120875 0.00010646178 -507.90909 0 699100 -507.90909 -507.90909 2.4937069e-06 -1.7095144e-06 -5.8710439e-07 9.7777395e-06 -507.90909 0 699200 -507.90909 -507.90909 -4.1597843e-08 -3.6803951e-08 -5.599871e-08 -3.1990867e-08 -507.90909 0 699290 -507.90909 -507.90909 -1.4525633e-08 -2.5900153e-08 -7.5353245e-09 -1.0141422e-08 -507.90909 0 Loop time of 1.98694 on 1 procs for 1016 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.907654738 -507.909093342 -507.909093342 Force two-norm initial, final = 0.474859 2.47103e-11 Force max component initial, final = 0.397981 2.04413e-11 Final line search alpha, max atom move = 1 2.04413e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7677 | 1.7677 | 1.7677 | 0.0 | 88.97 Neigh | 0.060949 | 0.060949 | 0.060949 | 0.0 | 3.07 Comm | 0.041882 | 0.041882 | 0.041882 | 0.0 | 2.11 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.05 Other | | 0.1151 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 699290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699290 -507.96741 -507.96741 -220.08789 174.53157 -320.09214 -514.70311 -507.96741 0 699300 -507.96865 -507.96865 7.4852511 60.318116 -87.595717 49.733354 -507.96865 0 699400 -507.96889 -507.96889 -1.2669628 -3.2058415 -0.43180137 -0.16324556 -507.96889 0 699500 -507.96889 -507.96889 -0.68175144 -0.24839065 -2.4423177 0.64545403 -507.96889 0 699600 -507.96889 -507.96889 -0.1048666 -0.27888587 0.24612992 -0.28184384 -507.96889 0 699700 -507.96889 -507.96889 0.0095094757 0.0074660605 0.059597735 -0.038535368 -507.96889 0 699800 -507.96889 -507.96889 -0.024379447 -0.019469385 -0.052782922 -0.00088603468 -507.96889 0 699900 -507.96889 -507.96889 9.9898645e-05 2.994503e-06 0.00010295508 0.00019374635 -507.96889 0 700000 -507.96889 -507.96889 3.5265362e-07 2.1682567e-07 7.3954318e-07 1.0159202e-07 -507.96889 0 700100 -507.96889 -507.96889 -2.1606547e-09 9.3532672e-09 -5.1057612e-09 -1.072947e-08 -507.96889 0 700141 -507.96889 -507.96889 1.4977521e-09 -3.0595047e-10 8.6335258e-10 3.9358541e-09 -507.96889 0 Loop time of 2.08314 on 1 procs for 851 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 = -507.967406263 -507.968892778 -507.968892778 Force two-norm initial, final = 0.526656 5.69734e-12 Force max component initial, final = 0.406223 3.10631e-12 Final line search alpha, max atom move = 1 3.10631e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8412 | 1.8412 | 1.8412 | 0.0 | 88.39 Neigh | 0.06292 | 0.06292 | 0.06292 | 0.0 | 3.02 Comm | 0.036468 | 0.036468 | 0.036468 | 0.0 | 1.75 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.04 Other | | 0.1414 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700141 -508.03138 -508.03138 -52.496121 494.22948 -362.95153 -288.76631 -508.03138 0 700200 -508.03198 -508.03198 1.2728272 7.693898 3.9035006 -7.7789169 -508.03198 0 700300 -508.03199 -508.03199 0.28038102 -0.9950767 -2.0639613 3.9001811 -508.03199 0 700400 -508.03199 -508.03199 -3.1949614 -0.43704378 -3.5306807 -5.6171598 -508.03199 0 700500 -508.03199 -508.03199 -0.15073832 -0.19216227 0.16129205 -0.42134476 -508.03199 0 700600 -508.03199 -508.03199 0.070157584 -0.15934876 0.50749671 -0.1376752 -508.03199 0 700700 -508.03199 -508.03199 0.012604714 0.042876994 -0.027724798 0.022661946 -508.03199 0 700800 -508.03199 -508.03199 0.0012035406 0.0025932172 0.00031052431 0.00070688037 -508.03199 0 700900 -508.03199 -508.03199 3.1104615e-06 -1.6890283e-05 -1.3941656e-05 4.0163324e-05 -508.03199 0 701000 -508.03199 -508.03199 -3.3137201e-08 -3.2747432e-08 -4.5793113e-08 -2.0871058e-08 -508.03199 0 701055 -508.03199 -508.03199 -6.4607394e-09 9.601418e-09 -1.7203141e-08 -1.1780495e-08 -508.03199 0 Loop time of 3.4286 on 1 procs for 914 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 = -508.031378518 -508.031994621 -508.031994621 Force two-norm initial, final = 0.546531 1.98131e-11 Force max component initial, final = 0.389983 1.35761e-11 Final line search alpha, max atom move = 1 1.35761e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0829 | 3.0829 | 3.0829 | 0.0 | 89.92 Neigh | 0.14056 | 0.14056 | 0.14056 | 0.0 | 4.10 Comm | 0.068569 | 0.068569 | 0.068569 | 0.0 | 2.00 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.03 Other | | 0.1352 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701055 -508.08424 -508.08424 18.738058 645.81739 -393.88489 -195.71833 -508.08424 0 701100 -508.0846 -508.0846 23.678734 23.345543 19.547348 28.14331 -508.0846 0 701200 -508.08461 -508.08461 -3.4641559 -8.0216016 -1.2466688 -1.1241972 -508.08461 0 701300 -508.08461 -508.08461 0.16912201 0.51419959 -0.82699283 0.82015928 -508.08461 0 701400 -508.08461 -508.08461 0.91991872 0.92803801 0.39443657 1.4372816 -508.08461 0 701500 -508.08461 -508.08461 0.0013463433 -0.0088902697 -0.031914227 0.044843526 -508.08461 0 701600 -508.08461 -508.08461 -0.0021312321 -0.0021675819 -0.0018972406 -0.0023288738 -508.08461 0 701700 -508.08461 -508.08461 0.00049011437 -4.2965984e-05 0.0017074592 -0.00019415007 -508.08461 0 701800 -508.08461 -508.08461 -5.2610798e-06 -1.036337e-06 1.6639084e-05 -3.1385986e-05 -508.08461 0 701900 -508.08461 -508.08461 6.9795937e-08 1.8172371e-09 9.8865808e-08 1.0870477e-07 -508.08461 0 702000 -508.08461 -508.08461 6.8454595e-09 8.8537484e-09 9.351156e-09 2.3314742e-09 -508.08461 0 702015 -508.08461 -508.08461 9.1880667e-09 4.0490922e-10 8.4915263e-09 1.8667765e-08 -508.08461 0 Loop time of 3.42456 on 1 procs for 960 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 = -508.084237265 -508.08460925 -508.08460925 Force two-norm initial, final = 0.621346 1.63114e-11 Force max component initial, final = 0.509563 1.47305e-11 Final line search alpha, max atom move = 1 1.47305e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9456 | 2.9456 | 2.9456 | 0.0 | 86.01 Neigh | 0.13663 | 0.13663 | 0.13663 | 0.0 | 3.99 Comm | 0.06614 | 0.06614 | 0.06614 | 0.0 | 1.93 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.03 Other | | 0.2748 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702015 -508.11979 -508.11979 -4.6919691 640.93547 -408.99136 -246.02002 -508.11979 0 702100 -508.1202 -508.1202 7.0718455 1.3966581 -6.605521 26.424399 -508.1202 0 702200 -508.12022 -508.12022 10.749238 10.372036 11.293506 10.582171 -508.12022 0 702300 -508.12022 -508.12022 -1.8272952 -1.6586206 -1.8260592 -1.9972057 -508.12022 0 702400 -508.12022 -508.12022 -0.38832466 1.4026248 -0.59905419 -1.9685446 -508.12022 0 702500 -508.12022 -508.12022 -0.0047607273 -0.5607561 0.3801618 0.16631211 -508.12022 0 702600 -508.12022 -508.12022 0.022941969 0.020996643 0.029926006 0.017903259 -508.12022 0 702700 -508.12022 -508.12022 -0.0086535442 -0.0057320371 -0.0036410281 -0.016587568 -508.12022 0 702800 -508.12022 -508.12022 -1.007322e-06 3.2235621e-05 -4.0029966e-05 4.7723788e-06 -508.12022 0 702900 -508.12022 -508.12022 5.5149031e-09 9.1792148e-09 -2.6054676e-12 7.3681001e-09 -508.12022 0 703000 -508.12022 -508.12022 1.7751577e-08 1.2578018e-08 2.1428987e-08 1.9247725e-08 -508.12022 0 703068 -508.12022 -508.12022 -7.5116036e-10 -2.3111794e-09 1.8945817e-10 -1.3175989e-10 -508.12022 0 Loop time of 2.92153 on 1 procs for 1053 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 = -508.119786215 -508.120220933 -508.120220933 Force two-norm initial, final = 0.635241 2.95464e-12 Force max component initial, final = 0.505703 1.82289e-12 Final line search alpha, max atom move = 1 1.82289e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.475 | 2.475 | 2.475 | 0.0 | 84.71 Neigh | 0.21768 | 0.21768 | 0.21768 | 0.0 | 7.45 Comm | 0.088451 | 0.088451 | 0.088451 | 0.0 | 3.03 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0013139 | 0.0013139 | 0.0013139 | 0.0 | 0.04 Other | | 0.1389 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37298 ave 37298 max 37298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37298 Ave neighs/atom = 321.534 Neighbor list builds = 221 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 : 703068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703068 -508.1364 -508.1364 -29.159435 589.90959 -402.19373 -275.19417 -508.1364 0 703100 -508.13683 -508.13683 -3.866584 0.76683171 1.0143711 -13.380955 -508.13683 0 703200 -508.13686 -508.13686 -3.2956426 -10.99653 10.204806 -9.0952045 -508.13686 0 703300 -508.13686 -508.13686 1.0699656 -0.12743062 0.77322586 2.5641014 -508.13686 0 703400 -508.13686 -508.13686 0.16085043 1.5790454 -0.15184058 -0.94465354 -508.13686 0 703500 -508.13686 -508.13686 -0.057775166 -0.15512547 -0.23824651 0.22004648 -508.13686 0 703600 -508.13686 -508.13686 -0.0089797472 0.0062188022 -0.0034840167 -0.029674027 -508.13686 0 703700 -508.13686 -508.13686 0.0047509107 0.0071559762 0.036792367 -0.029695611 -508.13686 0 703800 -508.13686 -508.13686 -0.00015312377 8.8196512e-05 5.1111703e-05 -0.00059867954 -508.13686 0 703808 -508.13686 -508.13686 -5.2727858e-06 -0.00010869314 0.00011396171 -2.1086932e-05 -508.13686 0 Loop time of 2.98901 on 1 procs for 740 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.136402263 -508.136858912 -508.136858912 Force two-norm initial, final = 0.608299 3.19733e-07 Force max component initial, final = 0.465424 8.99267e-08 Final line search alpha, max atom move = 1 8.99267e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6613 | 2.6613 | 2.6613 | 0.0 | 89.04 Neigh | 0.097666 | 0.097666 | 0.097666 | 0.0 | 3.27 Comm | 0.047245 | 0.047245 | 0.047245 | 0.0 | 1.58 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.03 Other | | 0.1816 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37298 ave 37298 max 37298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37298 Ave neighs/atom = 321.534 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703808 -508.13331 -508.13331 -2.3095855 542.0991 -371.79689 -177.23096 -508.13331 0 703900 -508.13353 -508.13353 4.5770604 5.1484825 -1.566307 10.149006 -508.13353 0 704000 -508.13354 -508.13354 -2.0972943 -3.8095623 -1.0288122 -1.4535082 -508.13354 0 704100 -508.13354 -508.13354 -1.0416077 -2.0176061 -1.7902018 0.6829849 -508.13354 0 704200 -508.13354 -508.13354 -0.0040441117 -0.027000945 0.034480757 -0.019612148 -508.13354 0 704300 -508.13354 -508.13354 -0.0091543697 -0.0075540735 -0.012602045 -0.0073069911 -508.13354 0 704400 -508.13354 -508.13354 -0.00022027868 -0.00018309219 -0.00024469361 -0.00023305024 -508.13354 0 704500 -508.13354 -508.13354 -3.9440669e-06 -2.4223078e-06 -6.0268166e-06 -3.3830762e-06 -508.13354 0 704600 -508.13354 -508.13354 -2.2248137e-08 1.0531771e-09 -5.288688e-08 -1.4910709e-08 -508.13354 0 704692 -508.13354 -508.13354 -5.450952e-09 -1.2795352e-08 -8.8131077e-09 5.2556035e-09 -508.13354 0 Loop time of 2.75713 on 1 procs for 884 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 = -508.133313911 -508.133536539 -508.133536539 Force two-norm initial, final = 0.538766 1.29883e-11 Force max component initial, final = 0.427674 1.00914e-11 Final line search alpha, max atom move = 1 1.00914e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.399 | 2.399 | 2.399 | 0.0 | 87.01 Neigh | 0.028413 | 0.028413 | 0.028413 | 0.0 | 1.03 Comm | 0.093713 | 0.093713 | 0.093713 | 0.0 | 3.40 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.04 Other | | 0.2347 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38506 ave 38506 max 38506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38506 Ave neighs/atom = 331.948 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704692 -508.10926 -508.10926 67.18757 466.00057 -315.26308 50.825213 -508.10926 0 704700 -508.10939 -508.10939 51.707242 5.71729 95.229135 54.175303 -508.10939 0 704800 -508.1094 -508.1094 1.0228165 -1.0098379 3.1309484 0.94733905 -508.1094 0 704900 -508.1094 -508.1094 0.36966763 -0.27276103 1.4494023 -0.067638361 -508.1094 0 705000 -508.1094 -508.1094 0.059660062 -0.18389532 0.27990393 0.082971583 -508.1094 0 705100 -508.1094 -508.1094 0.060839611 0.048383007 0.054648559 0.079487267 -508.1094 0 705200 -508.1094 -508.1094 0.0022645749 -0.0018401552 0.00030985348 0.0083240263 -508.1094 0 705300 -508.1094 -508.1094 1.1589594e-06 -8.7468142e-06 1.4264703e-05 -2.0410101e-06 -508.1094 0 705400 -508.1094 -508.1094 -2.9468817e-08 -2.9907982e-07 4.4874903e-08 1.6579847e-07 -508.1094 0 705500 -508.1094 -508.1094 -1.031578e-08 -9.1275774e-09 -1.6067898e-08 -5.7518636e-09 -508.1094 0 705600 -508.1094 -508.1094 -1.1369142e-09 1.1789292e-09 -9.7704004e-12 -4.5799015e-09 -508.1094 0 705605 -508.1094 -508.1094 5.7087495e-09 2.8985147e-09 8.9992171e-09 5.2285166e-09 -508.1094 0 Loop time of 2.46696 on 1 procs for 913 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 = -508.109261806 -508.109399489 -508.109399489 Force two-norm initial, final = 0.447517 8.99936e-12 Force max component initial, final = 0.367625 7.1011e-12 Final line search alpha, max atom move = 1 7.1011e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2864 | 2.2864 | 2.2864 | 0.0 | 92.68 Neigh | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.05 Comm | 0.04967 | 0.04967 | 0.04967 | 0.0 | 2.01 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.04 Other | | 0.1283 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37118 ave 37118 max 37118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37118 Ave neighs/atom = 319.983 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705605 -508.06484 -508.06484 145.61577 318.55956 -234.17176 352.45952 -508.06484 0 705700 -508.06577 -508.06577 0.75525483 -2.7170542 11.174294 -6.1914753 -508.06577 0 705800 -508.06577 -508.06577 5.6923241 2.0308791 9.5704963 5.4755968 -508.06577 0 705900 -508.06578 -508.06578 3.7435367 6.0872153 0.99886355 4.1445311 -508.06578 0 706000 -508.06578 -508.06578 -0.15458827 -0.29029513 0.091184645 -0.26465433 -508.06578 0 706100 -508.06578 -508.06578 -0.12177521 0.079003293 -0.35116824 -0.093160678 -508.06578 0 706200 -508.06578 -508.06578 -0.028075787 -0.01717924 -0.033468489 -0.033579633 -508.06578 0 706300 -508.06578 -508.06578 -0.015870549 0.021974149 0.0011433258 -0.070729123 -508.06578 0 706400 -508.06578 -508.06578 4.2052837e-06 3.3344477e-05 -2.5574749e-05 4.8461231e-06 -508.06578 0 706500 -508.06578 -508.06578 4.9804277e-09 1.0942303e-08 4.3357182e-09 -3.367376e-10 -508.06578 0 706600 -508.06578 -508.06578 5.7528531e-09 1.2529137e-08 9.563901e-09 -4.8344791e-09 -508.06578 0 706632 -508.06578 -508.06578 -7.7480291e-10 -2.8272332e-09 1.8514569e-09 -1.3486325e-09 -508.06578 0 Loop time of 3.14103 on 1 procs for 1027 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 = -508.064838695 -508.065776669 -508.065776669 Force two-norm initial, final = 0.436592 3.41454e-12 Force max component initial, final = 0.278069 2.23064e-12 Final line search alpha, max atom move = 1 2.23064e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7668 | 2.7668 | 2.7668 | 0.0 | 88.09 Neigh | 0.12101 | 0.12101 | 0.12101 | 0.0 | 3.85 Comm | 0.068082 | 0.068082 | 0.068082 | 0.0 | 2.17 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.04 Other | | 0.1837 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37130 ave 37130 max 37130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37130 Ave neighs/atom = 320.086 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706632 -508.00418 -508.00418 182.52262 119.73222 -173.37122 601.20686 -508.00418 0 706700 -508.00629 -508.00629 -2.8724083 -3.8391521 -2.0986471 -2.6794257 -508.00629 0 706800 -508.00632 -508.00632 -0.16111707 0.4096426 -0.7940181 -0.098975716 -508.00632 0 706900 -508.00632 -508.00632 -0.04510722 0.30980534 -0.064903603 -0.38022339 -508.00632 0 707000 -508.00632 -508.00632 -0.8419262 -0.42440329 -0.96620315 -1.1351722 -508.00632 0 707100 -508.00632 -508.00632 -0.00087320676 0.00039316649 -0.00089208921 -0.0021206976 -508.00632 0 707200 -508.00632 -508.00632 -1.468679e-05 -1.9910991e-05 -9.0479216e-06 -1.5101458e-05 -508.00632 0 707300 -508.00632 -508.00632 2.8554356e-08 1.4060237e-08 2.3601495e-08 4.8001336e-08 -508.00632 0 707400 -508.00632 -508.00632 1.4936758e-09 3.8624651e-10 -1.3027308e-09 5.3975118e-09 -508.00632 0 707439 -508.00632 -508.00632 2.6096356e-10 -7.924408e-11 5.0221774e-10 3.5991703e-10 -508.00632 0 Loop time of 2.26134 on 1 procs for 807 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 = -508.004181326 -508.00631908 -508.00631908 Force two-norm initial, final = 0.537716 1.88713e-12 Force max component initial, final = 0.474398 4.03406e-13 Final line search alpha, max atom move = 1 4.03406e-13 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9939 | 1.9939 | 1.9939 | 0.0 | 88.17 Neigh | 0.13096 | 0.13096 | 0.13096 | 0.0 | 5.79 Comm | 0.034411 | 0.034411 | 0.034411 | 0.0 | 1.52 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.04 Other | | 0.101 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37142 ave 37142 max 37142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37142 Ave neighs/atom = 320.19 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 : 707439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707439 -507.93043 -507.93043 140.30385 -110.87062 -168.1045 699.88666 -507.93043 0 707500 -507.93288 -507.93288 1.1117791 -0.92697945 0.3170861 3.9452307 -507.93288 0 707600 -507.93293 -507.93293 -0.010533919 0.10565884 -0.7197327 0.58247211 -507.93293 0 707700 -507.93293 -507.93293 0.076676998 -0.0089775604 0.27278082 -0.033772266 -507.93293 0 707800 -507.93293 -507.93293 0.00050124215 -0.0054433824 -0.0059692966 0.012916405 -507.93293 0 707900 -507.93293 -507.93293 -1.5904653e-07 -8.1564736e-07 3.2418482e-07 1.4322956e-08 -507.93293 0 708000 -507.93293 -507.93293 -6.7264643e-09 -1.6532403e-08 -2.2025172e-10 -3.4267378e-09 -507.93293 0 708024 -507.93293 -507.93293 -1.7746745e-09 -2.3178553e-09 -4.3066619e-09 1.3004937e-09 -507.93293 0 Loop time of 1.5961 on 1 procs for 585 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.93042768 -507.932934773 -507.932934773 Force two-norm initial, final = 0.61188 5.6232e-12 Force max component initial, final = 0.552398 3.39992e-12 Final line search alpha, max atom move = 1 3.39992e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4271 | 1.4271 | 1.4271 | 0.0 | 89.41 Neigh | 0.04498 | 0.04498 | 0.04498 | 0.0 | 2.82 Comm | 0.025323 | 0.025323 | 0.025323 | 0.0 | 1.59 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.04 Other | | 0.09784 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37158 ave 37158 max 37158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37158 Ave neighs/atom = 320.328 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 : 708024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708024 -507.84295 -507.84295 85.336523 -298.00542 -161.38083 715.39583 -507.84295 0 708100 -507.84527 -507.84527 -13.541336 -7.1684037 -6.839295 -26.616308 -507.84527 0 708200 -507.84531 -507.84531 0.4048668 -1.2067462 -3.5877994 6.0091459 -507.84531 0 708300 -507.84531 -507.84531 0.00076204399 -0.064647612 -0.11838734 0.18532108 -507.84531 0 708400 -507.84531 -507.84531 0.49437561 0.50242454 0.52430061 0.45640168 -507.84531 0 708500 -507.84531 -507.84531 0.00037034238 0.00065778084 0.0013567855 -0.0009035392 -507.84531 0 708600 -507.84531 -507.84531 2.5740358e-05 -0.00022643862 0.00038930599 -8.5646296e-05 -507.84531 0 708700 -507.84531 -507.84531 8.1845487e-05 -9.9792029e-05 0.0003937314 -4.8402908e-05 -507.84531 0 708800 -507.84531 -507.84531 6.9965049e-07 1.0928574e-06 2.1783229e-07 7.8826182e-07 -507.84531 0 708834 -507.84531 -507.84531 -3.2692034e-08 -2.8662475e-08 -3.0542466e-08 -3.8871161e-08 -507.84531 0 Loop time of 2.10746 on 1 procs for 810 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 = -507.842953557 -507.84531276 -507.84531276 Force two-norm initial, final = 0.65813 5.59631e-11 Force max component initial, final = 0.564763 3.0682e-11 Final line search alpha, max atom move = 1 3.0682e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8465 | 1.8465 | 1.8465 | 0.0 | 87.62 Neigh | 0.057846 | 0.057846 | 0.057846 | 0.0 | 2.74 Comm | 0.05226 | 0.05226 | 0.05226 | 0.0 | 2.48 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.05 Other | | 0.1497 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37146 ave 37146 max 37146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37146 Ave neighs/atom = 320.224 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 : 708834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708834 -507.74205 -507.74205 63.894624 -412.50162 -134.92644 739.11193 -507.74205 0 708900 -507.74445 -507.74445 -34.446932 -26.503804 -38.115129 -38.721862 -507.74445 0 709000 -507.74449 -507.74449 -0.63439158 2.2753602 -5.7407106 1.5621757 -507.74449 0 709100 -507.74449 -507.74449 -0.2082475 0.12254634 -0.05819914 -0.68908971 -507.74449 0 709200 -507.74449 -507.74449 -0.0033187964 -0.0039367403 -0.0027983585 -0.0032212905 -507.74449 0 709300 -507.74449 -507.74449 6.5389922e-08 1.0701839e-07 2.5543491e-08 6.3607886e-08 -507.74449 0 709400 -507.74449 -507.74449 -1.206033e-07 -7.129683e-08 -1.5171154e-07 -1.3880153e-07 -507.74449 0 709500 -507.74449 -507.74449 -1.0145447e-09 -5.9167904e-09 1.7684448e-10 2.6963118e-09 -507.74449 0 709511 -507.74449 -507.74449 4.8516588e-09 5.4919114e-09 9.563646e-09 -5.0058103e-10 -507.74449 0 Loop time of 1.69267 on 1 procs for 677 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 = -507.742054636 -507.744486556 -507.744486556 Force two-norm initial, final = 0.708332 9.26451e-12 Force max component initial, final = 0.583587 7.55224e-12 Final line search alpha, max atom move = 1 7.55224e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.477 | 1.477 | 1.477 | 0.0 | 87.26 Neigh | 0.046519 | 0.046519 | 0.046519 | 0.0 | 2.75 Comm | 0.047978 | 0.047978 | 0.047978 | 0.0 | 2.83 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.05 Other | | 0.1203 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709511 -507.63281 -507.63281 88.691832 -472.36671 -101.6566 840.0988 -507.63281 0 709600 -507.63612 -507.63612 -1.9487658 5.3631019 -2.5251863 -8.6842128 -507.63612 0 709700 -507.63613 -507.63613 -0.60889637 0.26905748 0.56784883 -2.6635954 -507.63613 0 709800 -507.63613 -507.63613 -0.36767574 -0.8111526 -0.24158562 -0.050289016 -507.63613 0 709900 -507.63613 -507.63613 -0.0011254385 -0.020210654 0.0057714482 0.01106289 -507.63613 0 710000 -507.63613 -507.63613 4.4770407e-06 -6.8321357e-05 0.00017705949 -9.5307013e-05 -507.63613 0 710100 -507.63613 -507.63613 4.8054856e-06 1.6100041e-06 5.3517904e-06 7.4546622e-06 -507.63613 0 710200 -507.63613 -507.63613 3.0131509e-08 1.5241115e-07 -1.4791642e-08 -4.7224979e-08 -507.63613 0 710300 -507.63613 -507.63613 -1.4655874e-09 -1.1192453e-08 -8.1079139e-09 1.4903604e-08 -507.63613 0 710400 -507.63613 -507.63613 -1.1938851e-08 -7.4991523e-09 -1.744824e-08 -1.0869159e-08 -507.63613 0 710499 -507.63613 -507.63613 -1.9121063e-09 -2.2090593e-09 -3.2764201e-09 -2.5083946e-10 -507.63613 0 Loop time of 3.21771 on 1 procs for 988 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 = -507.632806098 -507.636128852 -507.636128852 Force two-norm initial, final = 0.8017 3.46046e-12 Force max component initial, final = 0.663438 2.58787e-12 Final line search alpha, max atom move = 1 2.58787e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9394 | 2.9394 | 2.9394 | 0.0 | 91.35 Neigh | 0.035443 | 0.035443 | 0.035443 | 0.0 | 1.10 Comm | 0.061004 | 0.061004 | 0.061004 | 0.0 | 1.90 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.04 Other | | 0.1804 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710499 -507.60041 -507.60041 6.2031644 58.440426 -287.11708 247.28614 -507.60041 0 710500 -507.60044 -507.60044 -4.3844076 27.798625 -11.688004 -29.263844 -507.60044 0 710600 -507.60068 -507.60068 0.86672085 5.4803864 -1.9493209 -0.93090302 -507.60068 0 710700 -507.60068 -507.60068 0.0068713946 0.23531586 0.0077477688 -0.22244945 -507.60068 0 710800 -507.60068 -507.60068 0.014431651 -0.027323234 -0.066048548 0.13666673 -507.60068 0 710900 -507.60068 -507.60068 -0.0042524308 -0.0063971001 -0.0040327018 -0.0023274906 -507.60068 0 711000 -507.60068 -507.60068 3.9686832e-07 -3.8834106e-05 -3.1807476e-05 7.1832187e-05 -507.60068 0 711086 -507.60068 -507.60068 -2.6796386e-07 -6.2710268e-08 -1.8945833e-07 -5.5172299e-07 -507.60068 0 Loop time of 1.57073 on 1 procs for 587 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 = -507.600411523 -507.60067915 -507.60067915 Force two-norm initial, final = 0.309056 4.97591e-10 Force max component initial, final = 0.226795 4.35786e-10 Final line search alpha, max atom move = 1 4.35786e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3877 | 1.3877 | 1.3877 | 0.0 | 88.35 Neigh | 0.028737 | 0.028737 | 0.028737 | 0.0 | 1.83 Comm | 0.040097 | 0.040097 | 0.040097 | 0.0 | 2.55 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.05 Other | | 0.1133 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 711086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711086 -507.48806 -507.48806 131.78907 -490.71768 -86.14352 972.22842 -507.48806 0 711100 -507.49219 -507.49219 -54.271704 -127.47998 -10.11363 -25.221498 -507.49219 0 711200 -507.49292 -507.49292 -5.3729659 -6.2357808 -4.0473102 -5.8358067 -507.49292 0 711300 -507.49293 -507.49293 -0.027412002 -0.19226235 -0.013332052 0.1233584 -507.49293 0 711400 -507.49293 -507.49293 7.752472e-05 0.0025475482 0.010375145 -0.012690119 -507.49293 0 711500 -507.49293 -507.49293 -1.5675736e-05 -2.4401342e-05 -6.943376e-06 -1.5682489e-05 -507.49293 0 711600 -507.49293 -507.49293 2.9729136e-07 1.3492787e-07 3.865606e-07 3.703856e-07 -507.49293 0 711700 -507.49293 -507.49293 -6.8548418e-09 -5.2266988e-09 -1.1504066e-08 -3.8337603e-09 -507.49293 0 711716 -507.49293 -507.49293 5.320564e-09 7.0206369e-09 6.4031246e-09 2.5379304e-09 -507.49293 0 Loop time of 1.78902 on 1 procs for 630 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 = -507.488064398 -507.492926979 -507.492926979 Force two-norm initial, final = 0.909884 8.56166e-12 Force max component initial, final = 0.768017 5.54891e-12 Final line search alpha, max atom move = 1 5.54891e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6004 | 1.6004 | 1.6004 | 0.0 | 89.46 Neigh | 0.040158 | 0.040158 | 0.040158 | 0.0 | 2.24 Comm | 0.041898 | 0.041898 | 0.041898 | 0.0 | 2.34 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.04 Other | | 0.1056 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 49 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711716 -507.39048 -507.39048 12.554355 -602.5022 -130.84283 771.0081 -507.39048 0 711800 -507.39388 -507.39388 -33.388618 -64.901703 -47.421941 12.15779 -507.39388 0 711900 -507.3939 -507.3939 -0.84397215 -0.77311258 -1.1162972 -0.64250663 -507.3939 0 712000 -507.3939 -507.3939 -0.72326533 -0.4737324 -0.68031963 -1.015744 -507.3939 0 712100 -507.3939 -507.3939 -3.3657849 -5.0756038 -4.3883718 -0.6333791 -507.3939 0 712200 -507.3939 -507.3939 0.00033295958 -0.00067592231 -0.0013127361 0.0029875372 -507.3939 0 712300 -507.3939 -507.3939 -0.00011784806 -0.00011809955 -9.2803199e-05 -0.00014264143 -507.3939 0 712400 -507.3939 -507.3939 -3.2779721e-07 8.0792158e-07 -1.0424255e-06 -7.488877e-07 -507.3939 0 712500 -507.3939 -507.3939 -2.679322e-08 1.3370986e-08 -2.4316362e-08 -6.9434284e-08 -507.3939 0 712581 -507.3939 -507.3939 -2.2106097e-10 -4.763845e-10 -7.0921568e-10 5.2241726e-10 -507.3939 0 Loop time of 3.15261 on 1 procs for 865 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 = -507.39048095 -507.393900632 -507.393900632 Force two-norm initial, final = 0.81872 1.49557e-12 Force max component initial, final = 0.609272 5.60521e-13 Final line search alpha, max atom move = 1 5.60521e-13 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7544 | 2.7544 | 2.7544 | 0.0 | 87.37 Neigh | 0.09088 | 0.09088 | 0.09088 | 0.0 | 2.88 Comm | 0.1001 | 0.1001 | 0.1001 | 0.0 | 3.18 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.04 Other | | 0.2059 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712581 -507.30193 -507.30193 -60.767563 -622.98044 -152.98376 593.66151 -507.30193 0 712600 -507.30401 -507.30401 -39.399851 -192.56955 124.07498 -49.70499 -507.30401 0 712700 -507.30421 -507.30421 11.568254 -9.7624868 9.1057303 35.361518 -507.30421 0 712800 -507.30422 -507.30422 2.3191963 0.6589804 -1.1168236 7.4154322 -507.30422 0 712900 -507.30422 -507.30422 2.1293328 2.3290531 1.9257676 2.1331777 -507.30422 0 713000 -507.30422 -507.30422 0.96880341 0.65054389 1.2457553 1.010111 -507.30422 0 713100 -507.30422 -507.30422 5.7552984e-05 -0.00019569716 0.0015207337 -0.0011523776 -507.30422 0 713200 -507.30422 -507.30422 -1.457434e-05 -4.9455402e-05 -6.9099688e-05 7.4832071e-05 -507.30422 0 713300 -507.30422 -507.30422 6.0371761e-07 9.1307091e-07 1.1035061e-06 -2.054242e-07 -507.30422 0 713400 -507.30422 -507.30422 -2.7220646e-09 -9.2318609e-09 3.517093e-09 -2.4514258e-09 -507.30422 0 713409 -507.30422 -507.30422 4.4105658e-09 1.1862934e-08 -2.3993591e-09 3.7681224e-09 -507.30422 0 Loop time of 3.15129 on 1 procs for 828 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 = -507.301933204 -507.304218147 -507.304218147 Force two-norm initial, final = 0.721274 1.13656e-11 Force max component initial, final = 0.492416 9.38004e-12 Final line search alpha, max atom move = 1 9.38004e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7004 | 2.7004 | 2.7004 | 0.0 | 85.69 Neigh | 0.17078 | 0.17078 | 0.17078 | 0.0 | 5.42 Comm | 0.094897 | 0.094897 | 0.094897 | 0.0 | 3.01 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.04 Other | | 0.1838 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 713409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713409 -507.22463 -507.22463 -89.831668 -562.32416 -163.83272 456.66188 -507.22463 0 713500 -507.22611 -507.22611 -3.3710525 3.1281839 -5.9604918 -7.2808497 -507.22611 0 713600 -507.22611 -507.22611 0.053625004 -0.018992826 1.033473 -0.85360515 -507.22611 0 713700 -507.22611 -507.22611 -0.00031782485 -0.0017433024 0.001082483 -0.00029265514 -507.22611 0 713800 -507.22611 -507.22611 0.00017918672 0.00017648948 0.00018558968 0.00017548098 -507.22611 0 713900 -507.22611 -507.22611 4.4463629e-09 1.0887246e-07 -3.5893871e-08 -5.9639501e-08 -507.22611 0 714000 -507.22611 -507.22611 7.7844041e-10 1.2941911e-09 2.4520799e-09 -1.4109497e-09 -507.22611 0 714038 -507.22611 -507.22611 1.6744136e-09 -1.9653745e-09 9.4214535e-09 -2.4328382e-09 -507.22611 0 Loop time of 1.81296 on 1 procs for 629 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 = -507.224633319 -507.226109969 -507.226109969 Force two-norm initial, final = 0.61078 7.91341e-12 Force max component initial, final = 0.444547 7.44862e-12 Final line search alpha, max atom move = 1 7.44862e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6298 | 1.6298 | 1.6298 | 0.0 | 89.90 Neigh | 0.037155 | 0.037155 | 0.037155 | 0.0 | 2.05 Comm | 0.041692 | 0.041692 | 0.041692 | 0.0 | 2.30 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.04 Other | | 0.1034 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714038 -507.16167 -507.16167 -80.005865 -427.15024 -166.41144 353.54409 -507.16167 0 714100 -507.16255 -507.16255 9.5000676 39.234252 -38.3531 27.619051 -507.16255 0 714200 -507.16257 -507.16257 0.066647552 -0.26775348 -0.69316522 1.1608614 -507.16257 0 714300 -507.16257 -507.16257 0.051217159 -0.17280389 -0.16781461 0.49426998 -507.16257 0 714400 -507.16257 -507.16257 -0.01673969 0.090820659 -0.21572474 0.07468501 -507.16257 0 714500 -507.16257 -507.16257 -0.0056733658 -0.0053083514 -0.0066704271 -0.0050413189 -507.16257 0 714600 -507.16257 -507.16257 -4.7434181e-05 5.798661e-06 0.00011195577 -0.00026005698 -507.16257 0 714700 -507.16257 -507.16257 -1.513187e-07 4.5430368e-07 3.4212965e-07 -1.2503894e-06 -507.16257 0 714800 -507.16257 -507.16257 2.2841894e-09 -5.4249904e-09 -1.5571066e-09 1.3834665e-08 -507.16257 0 714807 -507.16257 -507.16257 2.8219776e-08 2.4183308e-08 3.1049101e-08 2.9426918e-08 -507.16257 0 Loop time of 2.12816 on 1 procs for 769 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 = -507.161669959 -507.162570625 -507.162570625 Force two-norm initial, final = 0.476154 3.89873e-11 Force max component initial, final = 0.337728 2.45508e-11 Final line search alpha, max atom move = 1 2.45508e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8636 | 1.8636 | 1.8636 | 0.0 | 87.57 Neigh | 0.093622 | 0.093622 | 0.093622 | 0.0 | 4.40 Comm | 0.04512 | 0.04512 | 0.04512 | 0.0 | 2.12 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.05 Other | | 0.1247 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 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 : 714807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714807 -507.11583 -507.11583 -38.122855 -241.62761 -146.65359 273.91263 -507.11583 0 714900 -507.11633 -507.11633 -13.661474 -0.32419944 -21.004809 -19.655413 -507.11633 0 715000 -507.11633 -507.11633 -0.36005752 0.21778287 -0.028447055 -1.2695084 -507.11633 0 715100 -507.11633 -507.11633 0.064089655 0.042474016 0.0015763634 0.14821859 -507.11633 0 715200 -507.11633 -507.11633 -0.0435288 -0.073272612 -0.029344807 -0.02796898 -507.11633 0 715300 -507.11633 -507.11633 2.8649472e-05 -0.0011851749 0.0013893377 -0.00011821434 -507.11633 0 715400 -507.11633 -507.11633 1.4299632e-07 2.6778161e-07 1.5154912e-06 -1.3542838e-06 -507.11633 0 715421 -507.11633 -507.11633 -1.911363e-07 9.9786877e-07 -1.2068187e-06 -3.6445901e-07 -507.11633 0 Loop time of 2.09246 on 1 procs for 614 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 = -507.115833423 -507.116332916 -507.116332916 Force two-norm initial, final = 0.325702 1.35049e-09 Force max component initial, final = 0.216593 9.54363e-10 Final line search alpha, max atom move = 1 9.54363e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7641 | 1.7641 | 1.7641 | 0.0 | 84.31 Neigh | 0.10551 | 0.10551 | 0.10551 | 0.0 | 5.04 Comm | 0.071685 | 0.071685 | 0.071685 | 0.0 | 3.43 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.03 Other | | 0.1502 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715421 -507.08856 -507.08856 3.2101005 -79.380031 -103.01432 192.02466 -507.08856 0 715500 -507.08877 -507.08877 3.1043555 0.93373383 4.402121 3.9772118 -507.08877 0 715600 -507.08877 -507.08877 0.28397063 -0.25583012 1.2938421 -0.18610015 -507.08877 0 715700 -507.08877 -507.08877 0.049692723 -0.16789844 0.37928769 -0.062311079 -507.08877 0 715800 -507.08877 -507.08877 0.065015407 -0.003565281 0.13769084 0.060920659 -507.08877 0 715900 -507.08877 -507.08877 6.71518e-05 0.00014872751 0.00012395133 -7.1223442e-05 -507.08877 0 716000 -507.08877 -507.08877 -3.824369e-08 -1.1268993e-07 -3.0793675e-08 2.8752541e-08 -507.08877 0 716100 -507.08877 -507.08877 -4.8293329e-08 -2.9771805e-08 -8.1651591e-08 -3.3456592e-08 -507.08877 0 716154 -507.08877 -507.08877 -2.7786094e-09 -3.8933205e-09 1.9164179e-09 -6.3589256e-09 -507.08877 0 Loop time of 2.37403 on 1 procs for 733 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 = -507.088564111 -507.088772296 -507.088772296 Force two-norm initial, final = 0.192801 7.22608e-12 Force max component initial, final = 0.151856 5.02874e-12 Final line search alpha, max atom move = 1 5.02874e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1193 | 2.1193 | 2.1193 | 0.0 | 89.27 Neigh | 0.020017 | 0.020017 | 0.020017 | 0.0 | 0.84 Comm | 0.046106 | 0.046106 | 0.046106 | 0.0 | 1.94 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.04 Other | | 0.1875 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716154 -507.07934 -507.07934 19.653348 13.295558 -45.038835 90.703322 -507.07934 0 716200 -507.07938 -507.07938 5.2512762 -2.6397078 12.831414 5.5621221 -507.07938 0 716300 -507.07938 -507.07938 1.0663519 0.82754824 0.60083617 1.7706712 -507.07938 0 716400 -507.07938 -507.07938 -0.0086205697 -0.0022020651 -0.0029357193 -0.020723925 -507.07938 0 716500 -507.07938 -507.07938 0.0010057376 0.0020518872 -0.0037779772 0.0047433029 -507.07938 0 716600 -507.07938 -507.07938 -7.2153586e-06 -2.0910618e-05 8.4929682e-06 -9.2284263e-06 -507.07938 0 716700 -507.07938 -507.07938 1.0642097e-08 1.4734088e-08 -3.982798e-08 5.7020182e-08 -507.07938 0 716800 -507.07938 -507.07938 -1.5970092e-09 -1.6341039e-09 -8.9259195e-10 -2.2643317e-09 -507.07938 0 716835 -507.07938 -507.07938 -2.078271e-09 -3.8371204e-09 -5.5492529e-09 3.1515603e-09 -507.07938 0 Loop time of 2.49424 on 1 procs for 681 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 = -507.07934415 -507.079376245 -507.079376245 Force two-norm initial, final = 0.0833815 6.14653e-12 Force max component initial, final = 0.0717361 4.38909e-12 Final line search alpha, max atom move = 1 4.38909e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2499 | 2.2499 | 2.2499 | 0.0 | 90.21 Neigh | 0.02113 | 0.02113 | 0.02113 | 0.0 | 0.85 Comm | 0.029247 | 0.029247 | 0.029247 | 0.0 | 1.17 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.04 Other | | 0.1929 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716835 -507.08795 -507.08795 34.944994 107.07861 16.454456 -18.698088 -507.08795 0 716900 -507.08798 -507.08798 3.5960361 1.5439351 6.2686981 2.9754749 -507.08798 0 717000 -507.08798 -507.08798 -1.5873235 -1.580138 -2.611365 -0.57046762 -507.08798 0 717100 -507.08798 -507.08798 -0.0081261442 -0.02581618 0.12909811 -0.12766036 -507.08798 0 717200 -507.08798 -507.08798 -0.0010127139 -0.0011481255 -0.00084438342 -0.0010456328 -507.08798 0 717300 -507.08798 -507.08798 -5.3184706e-07 8.9025311e-08 -1.5164123e-05 1.3479557e-05 -507.08798 0 717400 -507.08798 -507.08798 5.6798335e-10 -9.3952788e-08 4.2799752e-08 5.2856986e-08 -507.08798 0 717500 -507.08798 -507.08798 1.518164e-08 1.6743057e-08 2.6025254e-08 2.7766102e-09 -507.08798 0 717547 -507.08798 -507.08798 -2.1312641e-09 -1.1953617e-09 -3.2357044e-09 -1.9627261e-09 -507.08798 0 Loop time of 2.41428 on 1 procs for 712 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.087954115 -507.087979994 -507.087979994 Force two-norm initial, final = 0.0903724 3.84106e-12 Force max component initial, final = 0.0846911 2.55923e-12 Final line search alpha, max atom move = 1 2.55923e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1883 | 2.1883 | 2.1883 | 0.0 | 90.64 Neigh | 0.0092003 | 0.0092003 | 0.0092003 | 0.0 | 0.38 Comm | 0.097321 | 0.097321 | 0.097321 | 0.0 | 4.03 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.04 Other | | 0.1184 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 717547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717547 -507.11625 -507.11625 37.029421 189.90821 69.749052 -148.569 -507.11625 0 717600 -507.11646 -507.11646 -11.33709 -22.027616 -17.543393 5.5597391 -507.11646 0 717700 -507.11646 -507.11646 1.030452 -0.66602877 -1.5073456 5.2647304 -507.11646 0 717800 -507.11646 -507.11646 2.8240991 0.3247738 3.7919722 4.3555513 -507.11646 0 717900 -507.11647 -507.11647 -0.63206586 1.5360998 1.1953244 -4.6276218 -507.11647 0 718000 -507.11647 -507.11647 -0.036646774 -0.032669921 -0.048700808 -0.028569593 -507.11647 0 718100 -507.11647 -507.11647 -0.015768404 -0.034464923 -0.0072017769 -0.0056385109 -507.11647 0 718200 -507.11647 -507.11647 -0.00046903652 -0.00066933846 -0.0010598346 0.00032206346 -507.11647 0 718300 -507.11647 -507.11647 -1.5616703e-07 -3.1503001e-05 -1.2474901e-05 4.3509401e-05 -507.11647 0 718400 -507.11647 -507.11647 1.5734642e-09 -3.9365126e-09 1.1050292e-08 -2.3933871e-09 -507.11647 0 718406 -507.11647 -507.11647 -3.5860105e-10 5.5368499e-09 -1.066816e-08 4.0555071e-09 -507.11647 0 Loop time of 3.38569 on 1 procs for 859 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 = -507.116250162 -507.116465528 -507.116465528 Force two-norm initial, final = 0.208621 1.28382e-11 Force max component initial, final = 0.150203 8.43734e-12 Final line search alpha, max atom move = 1 8.43734e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0808 | 3.0808 | 3.0808 | 0.0 | 90.99 Neigh | 0.069891 | 0.069891 | 0.069891 | 0.0 | 2.06 Comm | 0.052205 | 0.052205 | 0.052205 | 0.0 | 1.54 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.03 Other | | 0.1814 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718406 -507.16551 -507.16551 53.042199 329.61168 104.71729 -275.20237 -507.16551 0 718500 -507.16608 -507.16608 -8.8697033 -16.557086 -5.4077521 -4.6442713 -507.16608 0 718600 -507.16609 -507.16609 0.059289007 -1.4821992 2.6551376 -0.9950714 -507.16609 0 718700 -507.16609 -507.16609 1.3301768 1.2169398 1.3914596 1.3821311 -507.16609 0 718800 -507.16609 -507.16609 -0.02048363 -0.020226798 -0.022828827 -0.018395264 -507.16609 0 718900 -507.16609 -507.16609 -5.8299119e-05 3.9628884e-05 -0.00013259314 -8.19331e-05 -507.16609 0 719000 -507.16609 -507.16609 -1.2884402e-05 -6.738672e-06 -2.0532007e-05 -1.1382526e-05 -507.16609 0 719100 -507.16609 -507.16609 -1.5910312e-07 -5.4661037e-08 1.686013e-08 -4.3950846e-07 -507.16609 0 719151 -507.16609 -507.16609 -4.024725e-09 -8.0253424e-09 1.6059016e-09 -5.6547342e-09 -507.16609 0 Loop time of 1.80097 on 1 procs for 745 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 = -507.16550629 -507.166085652 -507.166085652 Force two-norm initial, final = 0.363972 9.58696e-12 Force max component initial, final = 0.260681 6.3459e-12 Final line search alpha, max atom move = 1 6.3459e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5883 | 1.5883 | 1.5883 | 0.0 | 88.19 Neigh | 0.085923 | 0.085923 | 0.085923 | 0.0 | 4.77 Comm | 0.032895 | 0.032895 | 0.032895 | 0.0 | 1.83 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.05 Other | | 0.09281 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 719151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719151 -507.23473 -507.23473 61.754923 471.67754 114.80115 -401.21392 -507.23473 0 719200 -507.2358 -507.2358 1.6766361 -20.164909 17.44669 7.7481273 -507.2358 0 719300 -507.23583 -507.23583 3.0582209 1.2583466 3.778111 4.138205 -507.23583 0 719400 -507.23583 -507.23583 -0.60733111 0.59013731 -1.1447467 -1.267384 -507.23583 0 719500 -507.23583 -507.23583 0.57766854 0.49319378 0.54237238 0.69743947 -507.23583 0 719600 -507.23583 -507.23583 -0.12826399 -0.13088035 -0.18596068 -0.067950931 -507.23583 0 719700 -507.23583 -507.23583 -0.072460466 -0.015738723 -0.02913207 -0.17251061 -507.23583 0 719800 -507.23583 -507.23583 -0.057291451 -0.062466994 -0.041647173 -0.067760187 -507.23583 0 719871 -507.23583 -507.23583 -0.00061325757 0.0091273049 -0.010426522 -0.00054055599 -507.23583 0 Loop time of 2.07487 on 1 procs for 720 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 = -507.234728471 -507.235834623 -507.235834623 Force two-norm initial, final = 0.51681 1.16945e-05 Force max component initial, final = 0.372998 8.24449e-06 Final line search alpha, max atom move = 1 8.24449e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8695 | 1.8695 | 1.8695 | 0.0 | 90.10 Neigh | 0.04921 | 0.04921 | 0.04921 | 0.0 | 2.37 Comm | 0.052617 | 0.052617 | 0.052617 | 0.0 | 2.54 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.04 Other | | 0.1026 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 55 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 : 719871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719871 -507.32141 -507.32141 49.625058 569.36257 112.37975 -532.86715 -507.32141 0 719900 -507.32309 -507.32309 14.774482 18.109602 12.171148 14.042696 -507.32309 0 720000 -507.32322 -507.32322 -2.7348931 -4.8375994 -15.216771 11.849691 -507.32322 0 720100 -507.32322 -507.32322 -0.10940317 0.091229974 -1.4932683 1.0738288 -507.32322 0 720200 -507.32322 -507.32322 0.3258816 0.026579455 0.67225701 0.27880834 -507.32322 0 720300 -507.32322 -507.32322 0.07924018 0.17697321 0.14744069 -0.086693361 -507.32322 0 720400 -507.32322 -507.32322 0.00040728638 0.0021679163 0.00073248565 -0.0016785428 -507.32322 0 720500 -507.32322 -507.32322 7.0304406e-05 8.8706577e-05 2.2794114e-05 9.9412528e-05 -507.32322 0 720600 -507.32322 -507.32322 1.4587209e-07 2.0120347e-07 1.0285205e-07 1.3356073e-07 -507.32322 0 720700 -507.32322 -507.32322 1.1844332e-08 -1.8233698e-08 3.1142419e-08 2.2624275e-08 -507.32322 0 720713 -507.32322 -507.32322 -1.0597865e-08 -4.287527e-08 5.7625736e-09 5.3191009e-09 -507.32322 0 Loop time of 3.48679 on 1 procs for 842 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 = -507.321411513 -507.323220296 -507.323220296 Force two-norm initial, final = 0.647065 3.99476e-11 Force max component initial, final = 0.450182 3.38892e-11 Final line search alpha, max atom move = 1 3.38892e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1321 | 3.1321 | 3.1321 | 0.0 | 89.83 Neigh | 0.088011 | 0.088011 | 0.088011 | 0.0 | 2.52 Comm | 0.069085 | 0.069085 | 0.069085 | 0.0 | 1.98 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.03 Other | | 0.1962 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720713 -507.42274 -507.42274 11.852568 609.29802 108.03754 -681.77786 -507.42274 0 720800 -507.42542 -507.42542 -94.796461 -119.8229 -83.974582 -80.591901 -507.42542 0 720900 -507.42547 -507.42547 -0.018440896 -2.6557281 -7.0391259 9.6395313 -507.42547 0 721000 -507.42547 -507.42547 -0.034382261 -3.5264447 2.8165175 0.60678043 -507.42547 0 721100 -507.42547 -507.42547 0.34692913 0.086703811 0.58462829 0.3694553 -507.42547 0 721200 -507.42547 -507.42547 -0.0030961901 -0.0015882548 -0.00094795543 -0.0067523601 -507.42547 0 721300 -507.42547 -507.42547 2.6120913e-06 -5.0002635e-05 5.4032556e-05 3.8063528e-06 -507.42547 0 721400 -507.42547 -507.42547 6.3513365e-07 3.2207638e-07 1.6219341e-07 1.4211312e-06 -507.42547 0 721500 -507.42547 -507.42547 -2.1301888e-09 1.1884961e-08 -7.1808438e-09 -1.1094684e-08 -507.42547 0 721600 -507.42547 -507.42547 -8.2556254e-09 -2.060207e-08 1.3365477e-08 -1.7530283e-08 -507.42547 0 721607 -507.42547 -507.42547 1.9778013e-09 1.5675627e-09 1.8532461e-09 2.512595e-09 -507.42547 0 Loop time of 3.13332 on 1 procs for 894 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 = -507.422740249 -507.425474777 -507.425474777 Force two-norm initial, final = 0.758202 3.77104e-12 Force max component initial, final = 0.53897 1.98648e-12 Final line search alpha, max atom move = 1 1.98648e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7833 | 2.7833 | 2.7833 | 0.0 | 88.83 Neigh | 0.11596 | 0.11596 | 0.11596 | 0.0 | 3.70 Comm | 0.079545 | 0.079545 | 0.079545 | 0.0 | 2.54 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.04 Other | | 0.1531 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 721607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721607 -507.53689 -507.53689 -69.897732 576.7825 94.15004 -880.62574 -507.53689 0 721700 -507.54097 -507.54097 53.833795 9.2628082 33.275584 118.96299 -507.54097 0 721800 -507.54098 -507.54098 -6.4598577 -3.9775967 -10.591916 -4.8100609 -507.54098 0 721900 -507.54099 -507.54099 -0.11482293 -0.050785794 -0.11284562 -0.18083736 -507.54099 0 722000 -507.54099 -507.54099 -0.004002793 0.041379327 0.052873911 -0.10626162 -507.54099 0 722100 -507.54099 -507.54099 0.00048094635 0.00064730339 0.00044421904 0.00035131662 -507.54099 0 722200 -507.54099 -507.54099 2.3838982e-08 -2.4991324e-07 3.4690574e-07 -2.5475552e-08 -507.54099 0 722208 -507.54099 -507.54099 1.4164208e-08 1.615859e-08 1.1119311e-08 1.5214722e-08 -507.54099 0 Loop time of 1.64317 on 1 procs for 601 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 = -507.536890692 -507.54098708 -507.54098708 Force two-norm initial, final = 0.872651 1.20203e-10 Force max component initial, final = 0.696009 3.41212e-11 Final line search alpha, max atom move = 1 3.41212e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4467 | 1.4467 | 1.4467 | 0.0 | 88.04 Neigh | 0.05165 | 0.05165 | 0.05165 | 0.0 | 3.14 Comm | 0.029699 | 0.029699 | 0.029699 | 0.0 | 1.81 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.05 Other | | 0.1142 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722208 -507.66427 -507.66427 -192.78902 462.29613 58.725412 -1099.3886 -507.66427 0 722300 -507.66973 -507.66973 -71.52512 -78.754717 -47.454708 -88.365935 -507.66973 0 722400 -507.66981 -507.66981 -14.575043 -16.450061 -24.815297 -2.4597716 -507.66981 0 722500 -507.66982 -507.66982 4.8836666 2.7324639 4.1117954 7.8067405 -507.66982 0 722600 -507.66982 -507.66982 -2.900706 -0.6806872 -3.7444903 -4.2769406 -507.66982 0 722700 -507.66982 -507.66982 -0.25821765 0.69064293 -0.82273271 -0.64256317 -507.66982 0 722800 -507.66982 -507.66982 -0.13847467 -0.30413427 -0.10528155 -0.0060081936 -507.66982 0 722900 -507.66982 -507.66982 -0.10862619 -0.13667583 -0.081744235 -0.10745851 -507.66982 0 723000 -507.66982 -507.66982 0.0089227171 0.0083189051 0.0081545095 0.010294737 -507.66982 0 723100 -507.66982 -507.66982 -2.5055487e-06 -1.7988572e-05 -5.2901873e-07 1.1000944e-05 -507.66982 0 723200 -507.66982 -507.66982 -1.3085041e-06 -1.2566524e-06 -1.3672743e-06 -1.3015857e-06 -507.66982 0 723300 -507.66982 -507.66982 4.4411799e-09 -2.6089128e-08 -1.7594331e-08 5.7006998e-08 -507.66982 0 723335 -507.66982 -507.66982 4.3027834e-09 -1.565859e-09 4.3621638e-10 1.4037993e-08 -507.66982 0 Loop time of 4.71725 on 1 procs for 1127 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 = -507.664270159 -507.669819402 -507.669819402 Force two-norm initial, final = 0.987461 1.40359e-11 Force max component initial, final = 0.868642 1.10926e-11 Final line search alpha, max atom move = 1 1.10926e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.961 | 3.961 | 3.961 | 0.0 | 83.97 Neigh | 0.38983 | 0.38983 | 0.38983 | 0.0 | 8.26 Comm | 0.10353 | 0.10353 | 0.10353 | 0.0 | 2.19 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.03 Other | | 0.261 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 285 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723335 -507.80208 -507.80208 -184.38477 430.34424 76.177683 -1059.6762 -507.80208 0 723400 -507.80641 -507.80641 -0.037433495 -3.7853332 -6.2468579 9.9198906 -507.80641 0 723500 -507.80652 -507.80652 4.6910839 5.2395852 2.1395695 6.6940969 -507.80652 0 723600 -507.80652 -507.80652 0.38080671 0.3255989 0.32449483 0.49232641 -507.80652 0 723700 -507.80652 -507.80652 -0.038636131 -0.046984551 0.039540992 -0.10846483 -507.80652 0 723800 -507.80652 -507.80652 0.002281179 -0.035967286 0.016112445 0.026698378 -507.80652 0 723900 -507.80652 -507.80652 -0.0022731774 -0.0014619724 -0.0002273788 -0.005130181 -507.80652 0 724000 -507.80652 -507.80652 0.00056450077 0.00026204017 0.00097273636 0.0004587258 -507.80652 0 724100 -507.80652 -507.80652 -2.488953e-05 -2.8780506e-05 -2.5733263e-05 -2.0154822e-05 -507.80652 0 724200 -507.80652 -507.80652 -6.1233391e-09 1.1842333e-07 2.4357855e-08 -1.611512e-07 -507.80652 0 724285 -507.80652 -507.80652 -1.964847e-09 -2.1449869e-09 -1.2321664e-09 -2.5173878e-09 -507.80652 0 Loop time of 3.57966 on 1 procs for 950 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 = -507.802078902 -507.806524805 -507.806524805 Force two-norm initial, final = 0.945631 3.52373e-12 Force max component initial, final = 0.836947 1.98855e-12 Final line search alpha, max atom move = 1 1.98855e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1476 | 3.1476 | 3.1476 | 0.0 | 87.93 Neigh | 0.089079 | 0.089079 | 0.089079 | 0.0 | 2.49 Comm | 0.094139 | 0.094139 | 0.094139 | 0.0 | 2.63 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Modify | 0.0013356 | 0.0013356 | 0.0013356 | 0.0 | 0.04 Other | | 0.2472 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 724285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724285 -507.93598 -507.93598 -128.45516 400.50351 130.69993 -916.56892 -507.93598 0 724300 -507.93839 -507.93839 -26.757555 4.2427086 -319.72135 235.20598 -507.93839 0 724400 -507.93905 -507.93905 0.37809974 -11.675394 -19.269385 32.079079 -507.93905 0 724500 -507.93906 -507.93906 1.0207997 5.2661981 -1.2652507 -0.93854831 -507.93906 0 724600 -507.93906 -507.93906 -0.14251316 -0.15426396 -0.13310933 -0.14016618 -507.93906 0 724700 -507.93906 -507.93906 0.0016324148 -0.0061128807 0.0036009969 0.0074091283 -507.93906 0 724800 -507.93906 -507.93906 -0.00023382025 -0.0013410125 -4.5006445e-05 0.00068455821 -507.93906 0 724900 -507.93906 -507.93906 -2.0677023e-05 5.8921642e-06 -1.1132882e-05 -5.679035e-05 -507.93906 0 725000 -507.93906 -507.93906 -4.7437812e-08 5.8531579e-08 -1.2713424e-07 -7.3710771e-08 -507.93906 0 725100 -507.93906 -507.93906 -3.1182294e-08 3.5316873e-09 -9.4115815e-08 -2.9627546e-09 -507.93906 0 725200 -507.93906 -507.93906 7.4749141e-10 -1.4279162e-09 -1.1086522e-08 1.4756912e-08 -507.93906 0 725219 -507.93906 -507.93906 5.7103979e-09 6.5660927e-09 7.7196926e-09 2.8454084e-09 -507.93906 0 Loop time of 3.88387 on 1 procs for 934 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 = -507.935980699 -507.939059668 -507.939059668 Force two-norm initial, final = 0.829732 9.81732e-12 Force max component initial, final = 0.723723 6.09447e-12 Final line search alpha, max atom move = 1 6.09447e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5227 | 3.5227 | 3.5227 | 0.0 | 90.70 Neigh | 0.093595 | 0.093595 | 0.093595 | 0.0 | 2.41 Comm | 0.068649 | 0.068649 | 0.068649 | 0.0 | 1.77 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0013855 | 0.0013855 | 0.0013855 | 0.0 | 0.04 Other | | 0.1973 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37234 ave 37234 max 37234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37234 Ave neighs/atom = 320.983 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 : 725219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725219 -508.05726 -508.05726 -167.93863 248.89319 156.907 -909.61607 -508.05726 0 725300 -508.06012 -508.06012 -45.363128 -8.7156647 -70.749646 -56.624073 -508.06012 0 725400 -508.06018 -508.06018 -1.9194056 1.0231459 6.6660237 -13.447386 -508.06018 0 725500 -508.06019 -508.06019 3.348607 0.60833583 3.1677868 6.2696984 -508.06019 0 725600 -508.06019 -508.06019 -3.4893386 4.0084658 -11.181368 -3.2951134 -508.06019 0 725700 -508.06019 -508.06019 -0.092897276 -0.11576037 -0.01638868 -0.14654278 -508.06019 0 725800 -508.06019 -508.06019 -0.33451872 -0.33655296 -0.23564377 -0.43135942 -508.06019 0 725848 -508.06019 -508.06019 -0.16040849 -0.22708042 -0.13094524 -0.1231998 -508.06019 0 Loop time of 2.62015 on 1 procs for 629 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 = -508.057258035 -508.060189929 -508.060189929 Force two-norm initial, final = 0.787162 0.000307811 Force max component initial, final = 0.718107 0.000179215 Final line search alpha, max atom move = 1 0.000179215 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.092 | 2.092 | 2.092 | 0.0 | 79.84 Neigh | 0.32061 | 0.32061 | 0.32061 | 0.0 | 12.24 Comm | 0.054851 | 0.054851 | 0.054851 | 0.0 | 2.09 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.013084 | 0.013084 | 0.013084 | 0.0 | 0.50 Other | | 0.1395 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37242 ave 37242 max 37242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37242 Ave neighs/atom = 321.052 Neighbor list builds = 205 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 : 725848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725848 -508.16467 -508.16467 -282.57989 -29.344612 149.65462 -968.04968 -508.16467 0 725900 -508.16781 -508.16781 11.182291 14.387923 1.0886748 18.070275 -508.16781 0 726000 -508.16791 -508.16791 3.8322527 17.401599 12.1308 -18.03564 -508.16791 0 726100 -508.16791 -508.16791 -2.0412045 1.9512384 -4.1278149 -3.9470371 -508.16791 0 726200 -508.16791 -508.16791 -0.24623937 -0.50056139 -0.27302654 0.034869807 -508.16791 0 726300 -508.16791 -508.16791 0.0032177031 0.0033306307 0.0041336679 0.0021888107 -508.16791 0 726400 -508.16791 -508.16791 5.422036e-06 -3.9639265e-05 5.5702146e-06 5.0335159e-05 -508.16791 0 726500 -508.16791 -508.16791 -3.0403765e-07 -2.9117281e-07 -9.3732652e-07 3.1638638e-07 -508.16791 0 726600 -508.16791 -508.16791 8.0354609e-09 5.8296397e-09 1.3519337e-08 4.7574057e-09 -508.16791 0 726667 -508.16791 -508.16791 -1.9890708e-09 -2.5172102e-09 -1.763272e-09 -1.6867304e-09 -508.16791 0 Loop time of 2.88713 on 1 procs for 819 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 = -508.164673164 -508.167913761 -508.167913761 Force two-norm initial, final = 0.806842 3.25815e-12 Force max component initial, final = 0.764099 1.98632e-12 Final line search alpha, max atom move = 1 1.98632e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5476 | 2.5476 | 2.5476 | 0.0 | 88.24 Neigh | 0.089593 | 0.089593 | 0.089593 | 0.0 | 3.10 Comm | 0.084923 | 0.084923 | 0.084923 | 0.0 | 2.94 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.04 Other | | 0.1637 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37230 ave 37230 max 37230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37230 Ave neighs/atom = 320.948 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726667 -508.25762 -508.25762 -340.31118 -303.73233 183.04525 -900.24645 -508.25762 0 726700 -508.2601 -508.2601 -14.115717 -18.791298 -13.164673 -10.39118 -508.2601 0 726800 -508.26024 -508.26024 -2.9848552 -6.9260756 -15.334315 13.305825 -508.26024 0 726900 -508.26025 -508.26025 0.42421046 -0.42286962 1.9449308 -0.24942978 -508.26025 0 727000 -508.26025 -508.26025 -1.1205933 0.69125952 -1.5541929 -2.4988467 -508.26025 0 727087 -508.26025 -508.26025 -0.0024629459 -0.0051933445 -0.0023888558 0.00019336248 -508.26025 0 Loop time of 1.69613 on 1 procs for 420 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 = -508.257616539 -508.260245927 -508.260245927 Force two-norm initial, final = 0.791003 1.55479e-05 Force max component initial, final = 0.710405 4.09749e-06 Final line search alpha, max atom move = 1 4.09749e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5489 | 1.5489 | 1.5489 | 0.0 | 91.32 Neigh | 0.047427 | 0.047427 | 0.047427 | 0.0 | 2.80 Comm | 0.021234 | 0.021234 | 0.021234 | 0.0 | 1.25 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.03 Other | | 0.0779 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 727087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727087 -508.3297 -508.3297 -261.51652 -485.18431 291.56187 -590.9271 -508.3297 0 727100 -508.33059 -508.33059 -76.093081 -20.686615 -46.616936 -160.97569 -508.33059 0 727200 -508.33077 -508.33077 -12.033212 -10.629713 -6.5242108 -18.94571 -508.33077 0 727300 -508.33077 -508.33077 0.29125315 0.73557268 -0.80634594 0.94453271 -508.33077 0 727400 -508.33077 -508.33077 -0.16765521 -0.12529755 -0.15450655 -0.22316155 -508.33077 0 727500 -508.33077 -508.33077 8.7333067e-06 -0.00011389007 0.00011154168 2.854831e-05 -508.33077 0 727600 -508.33077 -508.33077 -1.6585955e-07 -1.0292168e-07 -2.4709769e-07 -1.4755928e-07 -508.33077 0 727700 -508.33077 -508.33077 1.9069754e-09 -6.0585421e-10 2.7597352e-09 3.5670453e-09 -508.33077 0 727800 -508.33077 -508.33077 1.1883251e-09 -1.6657118e-09 -3.8231422e-10 5.6130013e-09 -508.33077 0 727801 -508.33077 -508.33077 -1.9570357e-09 -3.2677517e-09 -1.2660307e-09 -1.3373246e-09 -508.33077 0 Loop time of 2.22089 on 1 procs for 714 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 = -508.329703533 -508.330772101 -508.330772101 Force two-norm initial, final = 0.658491 3.35233e-12 Force max component initial, final = 0.466198 2.57806e-12 Final line search alpha, max atom move = 1 2.57806e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0215 | 2.0215 | 2.0215 | 0.0 | 91.02 Neigh | 0.039261 | 0.039261 | 0.039261 | 0.0 | 1.77 Comm | 0.030996 | 0.030996 | 0.030996 | 0.0 | 1.40 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.04 Other | | 0.128 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 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 : 727801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727801 -508.37292 -508.37292 -123.10565 -564.54829 389.79198 -194.56064 -508.37292 0 727900 -508.37313 -508.37313 0.15040594 0.3339243 0.96557935 -0.84828583 -508.37313 0 728000 -508.37313 -508.37313 3.2750927 3.8631335 3.5927903 2.3693542 -508.37313 0 728100 -508.37313 -508.37313 0.091510008 0.38287929 -0.58617267 0.47782341 -508.37313 0 728200 -508.37313 -508.37313 0.0092521011 -0.053969002 -0.10779934 0.18952464 -508.37313 0 728300 -508.37313 -508.37313 2.9513727e-05 4.8992636e-05 1.2915989e-05 2.6632556e-05 -508.37313 0 728400 -508.37313 -508.37313 2.5381522e-07 2.7708681e-07 2.5471368e-07 2.2964517e-07 -508.37313 0 728500 -508.37313 -508.37313 1.051342e-07 1.4215533e-07 1.2676287e-07 4.648442e-08 -508.37313 0 728503 -508.37313 -508.37313 7.1169182e-09 2.9183561e-08 1.1766325e-08 -1.9599131e-08 -508.37313 0 Loop time of 2.60022 on 1 procs for 702 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 = -508.372920849 -508.373128948 -508.373128948 Force two-norm initial, final = 0.564029 3.25127e-11 Force max component initial, final = 0.445313 2.30241e-11 Final line search alpha, max atom move = 1 2.30241e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3784 | 2.3784 | 2.3784 | 0.0 | 91.47 Neigh | 0.026557 | 0.026557 | 0.026557 | 0.0 | 1.02 Comm | 0.030612 | 0.030612 | 0.030612 | 0.0 | 1.18 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.03 Other | | 0.1636 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728503 -508.38491 -508.38491 18.876732 -546.12449 447.99811 154.75657 -508.38491 0 728600 -508.38514 -508.38514 -0.6422719 0.68243329 -0.2845055 -2.3247435 -508.38514 0 728700 -508.38514 -508.38514 0.058067732 -0.061031639 0.0041951924 0.23103964 -508.38514 0 728800 -508.38514 -508.38514 0.00068968643 0.00074622966 0.00040780325 0.00091502637 -508.38514 0 728883 -508.38514 -508.38514 6.4259542e-08 1.1192475e-07 -3.8951011e-08 1.1980488e-07 -508.38514 0 Loop time of 1.21879 on 1 procs for 380 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 = -508.38491418 -508.38513813 -508.38513813 Force two-norm initial, final = 0.572663 1.94992e-08 Force max component initial, final = 0.43075 5.42375e-09 Final line search alpha, max atom move = 1 5.42375e-09 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0995 | 1.0995 | 1.0995 | 0.0 | 90.21 Neigh | 0.01258 | 0.01258 | 0.01258 | 0.0 | 1.03 Comm | 0.031438 | 0.031438 | 0.031438 | 0.0 | 2.58 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.04 Other | | 0.07478 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37426 ave 37426 max 37426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37426 Ave neighs/atom = 322.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728883 -508.36729 -508.36729 111.96674 -503.85835 472.55278 367.20579 -508.36729 0 728900 -508.36774 -508.36774 25.18115 28.842253 3.7760377 42.925157 -508.36774 0 729000 -508.36777 -508.36777 -1.6940931 -1.6489441 0.091312264 -3.5246475 -508.36777 0 729100 -508.36778 -508.36778 -0.93249889 -0.95283606 -1.2379567 -0.60670389 -508.36778 0 729200 -508.36778 -508.36778 -0.25699633 -0.44181583 -0.58824408 0.25907091 -508.36778 0 729300 -508.36778 -508.36778 -0.00022051049 -0.0030175871 0.00078840476 0.0015676509 -508.36778 0 729400 -508.36778 -508.36778 -8.4883251e-07 1.5501847e-05 -3.9046761e-05 2.0998417e-05 -508.36778 0 729500 -508.36778 -508.36778 1.7212018e-08 1.7186215e-08 1.3788085e-08 2.0661753e-08 -508.36778 0 729553 -508.36778 -508.36778 4.220626e-10 9.7200568e-10 4.0081492e-09 -3.7139671e-09 -508.36778 0 Loop time of 2.73501 on 1 procs for 670 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.367289392 -508.367775833 -508.367775833 Force two-norm initial, final = 0.623469 1.19925e-11 Force max component initial, final = 0.397417 3.1609e-12 Final line search alpha, max atom move = 1 3.1609e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.344 | 2.344 | 2.344 | 0.0 | 85.70 Neigh | 0.14106 | 0.14106 | 0.14106 | 0.0 | 5.16 Comm | 0.044329 | 0.044329 | 0.044329 | 0.0 | 1.62 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.03 Other | | 0.2046 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 729553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729553 -508.32221 -508.32221 138.06769 -488.92163 471.2638 431.86091 -508.32221 0 729600 -508.32275 -508.32275 -23.916094 -19.74098 -52.625365 0.61806405 -508.32275 0 729700 -508.32276 -508.32276 0.83724376 2.5169372 0.28321415 -0.28842006 -508.32276 0 729800 -508.32276 -508.32276 0.053846832 0.039972662 0.33669294 -0.21512511 -508.32276 0 729900 -508.32276 -508.32276 -0.1927332 -0.46346656 -0.15453455 0.039801515 -508.32276 0 730000 -508.32276 -508.32276 0.013264834 0.044416306 -0.012415664 0.0077938612 -508.32276 0 730100 -508.32276 -508.32276 0.00024519086 0.00033356981 2.9743175e-05 0.00037225958 -508.32276 0 730200 -508.32276 -508.32276 8.3610894e-06 3.0343916e-05 -5.0848287e-06 -1.7581934e-07 -508.32276 0 730300 -508.32276 -508.32276 1.3376992e-07 8.2475386e-08 -5.1957457e-08 3.7079184e-07 -508.32276 0 730381 -508.32276 -508.32276 8.5570504e-10 -2.638804e-09 -1.7141053e-10 5.3773296e-09 -508.32276 0 Loop time of 2.44381 on 1 procs for 828 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.322213689 -508.322757554 -508.322757554 Force two-norm initial, final = 0.641704 5.76913e-12 Force max component initial, final = 0.38566 4.2414e-12 Final line search alpha, max atom move = 1 4.2414e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.247 | 2.247 | 2.247 | 0.0 | 91.95 Neigh | 0.020224 | 0.020224 | 0.020224 | 0.0 | 0.83 Comm | 0.054051 | 0.054051 | 0.054051 | 0.0 | 2.21 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.04 Other | | 0.1213 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730381 -508.25264 -508.25264 142.94541 -467.35804 448.77391 447.42038 -508.25264 0 730400 -508.25312 -508.25312 89.497274 62.385395 130.9484 75.15803 -508.25312 0 730500 -508.25318 -508.25318 0.31110948 0.31861705 0.41333948 0.20137191 -508.25318 0 730600 -508.25318 -508.25318 0.034969858 0.03785534 0.21839862 -0.15134438 -508.25318 0 730700 -508.25318 -508.25318 0.39487876 0.33353051 0.35740192 0.49370385 -508.25318 0 730800 -508.25318 -508.25318 0.014615234 0.018948052 0.01725377 0.0076438795 -508.25318 0 730839 -508.25318 -508.25318 6.4220142e-06 -2.4378635e-05 -1.9333368e-05 6.2978046e-05 -508.25318 0 Loop time of 1.13581 on 1 procs for 458 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 = -508.25263605 -508.253175587 -508.253175587 Force two-norm initial, final = 0.627966 1.09729e-07 Force max component initial, final = 0.368678 4.96781e-08 Final line search alpha, max atom move = 1 4.96781e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.003 | 1.003 | 1.003 | 0.0 | 88.30 Neigh | 0.050169 | 0.050169 | 0.050169 | 0.0 | 4.42 Comm | 0.026623 | 0.026623 | 0.026623 | 0.0 | 2.34 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.05 Other | | 0.05542 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730839 -508.16632 -508.16632 207.3655 -339.09705 409.13773 552.05582 -508.16632 0 730900 -508.16716 -508.16716 6.9807677 15.324133 1.1926545 4.4255153 -508.16716 0 731000 -508.16718 -508.16718 0.36333643 0.26339388 0.55385479 0.27276063 -508.16718 0 731100 -508.16718 -508.16718 0.033447642 0.015883484 0.027229899 0.057229542 -508.16718 0 731175 -508.16718 -508.16718 -0.00055576584 -0.0013232917 0.01139256 -0.011736566 -508.16718 0 Loop time of 0.801127 on 1 procs for 336 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 = -508.16632311 -508.167184899 -508.167184899 Force two-norm initial, final = 0.616763 1.38126e-05 Force max component initial, final = 0.435528 9.25893e-06 Final line search alpha, max atom move = 1 9.25893e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69845 | 0.69845 | 0.69845 | 0.0 | 87.18 Neigh | 0.044072 | 0.044072 | 0.044072 | 0.0 | 5.50 Comm | 0.016064 | 0.016064 | 0.016064 | 0.0 | 2.01 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.05 Other | | 0.04211 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731175 -508.07872 -508.07872 336.92196 -81.541807 356.49192 735.81577 -508.07872 0 731200 -508.08029 -508.08029 -1.8444972 -5.9293417 0.16358987 0.23226024 -508.08029 0 731300 -508.08044 -508.08044 -17.719072 -27.180202 -32.845839 6.8688257 -508.08044 0 731400 -508.08045 -508.08045 -2.9469214 -2.1764096 -2.9729045 -3.6914501 -508.08045 0 731500 -508.08045 -508.08045 -2.0444431 -1.0064622 -1.5181983 -3.6086688 -508.08045 0 731600 -508.08045 -508.08045 0.099761047 0.19756807 0.1772433 -0.075528233 -508.08045 0 731700 -508.08045 -508.08045 -0.048526849 0.011308221 0.036086834 -0.1929756 -508.08045 0 731800 -508.08045 -508.08045 0.046990039 -0.1592911 -0.46497828 0.7652395 -508.08045 0 731900 -508.08045 -508.08045 -0.12510734 -0.20764866 -0.11240183 -0.055271535 -508.08045 0 732000 -508.08045 -508.08045 0.00016566756 0.0022148286 -0.00049196582 -0.0012258601 -508.08045 0 732100 -508.08045 -508.08045 -2.2002706e-06 -3.0892611e-05 5.9323683e-05 -3.5031884e-05 -508.08045 0 732200 -508.08045 -508.08045 -7.3778707e-08 -6.4326546e-08 -7.3848188e-08 -8.3161386e-08 -508.08045 0 732300 -508.08045 -508.08045 3.0201333e-08 -1.6239313e-08 2.3440691e-08 8.340262e-08 -508.08045 0 732333 -508.08045 -508.08045 4.8544294e-09 -3.3357132e-09 5.4784251e-09 1.2420576e-08 -508.08045 0 Loop time of 3.1923 on 1 procs for 1158 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 = -508.078715777 -508.080448805 -508.080448805 Force two-norm initial, final = 0.671962 1.15136e-11 Force max component initial, final = 0.580578 9.80035e-12 Final line search alpha, max atom move = 1 9.80035e-12 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7848 | 2.7848 | 2.7848 | 0.0 | 87.24 Neigh | 0.13137 | 0.13137 | 0.13137 | 0.0 | 4.12 Comm | 0.060153 | 0.060153 | 0.060153 | 0.0 | 1.88 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 0.04 Other | | 0.2142 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 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 : 732333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732333 -508.0055 -508.0055 332.8547 26.535057 282.21958 689.80946 -508.0055 0 732400 -508.00708 -508.00708 -47.366269 -87.218754 23.428143 -78.308196 -508.00708 0 732500 -508.00711 -508.00711 0.44374606 -1.1869558 0.68213768 1.8360563 -508.00711 0 732600 -508.00711 -508.00711 0.1126203 1.3257952 -0.74923618 -0.23869814 -508.00711 0 732700 -508.00711 -508.00711 -0.71401383 1.1027796 -1.0927943 -2.1520268 -508.00711 0 732800 -508.00711 -508.00711 -0.011706986 -0.24540965 0.13335334 0.076935346 -508.00711 0 732900 -508.00711 -508.00711 -0.0076409384 -0.072224568 0.052083148 -0.002781395 -508.00711 0 733000 -508.00711 -508.00711 0.0010162381 0.00080875806 0.0012106926 0.0010292635 -508.00711 0 733100 -508.00711 -508.00711 -9.2504933e-08 6.8658635e-07 5.6384507e-07 -1.5279462e-06 -508.00711 0 733200 -508.00711 -508.00711 2.6120976e-08 -8.5061906e-09 1.2107328e-08 7.4761791e-08 -508.00711 0 733273 -508.00711 -508.00711 4.9795793e-09 1.3293752e-08 -3.4204324e-09 5.065418e-09 -508.00711 0 Loop time of 3.30648 on 1 procs for 940 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 = -508.005495546 -508.007109835 -508.007109835 Force two-norm initial, final = 0.612383 1.17851e-11 Force max component initial, final = 0.544409 1.04942e-11 Final line search alpha, max atom move = 1 1.04942e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9576 | 2.9576 | 2.9576 | 0.0 | 89.45 Neigh | 0.09023 | 0.09023 | 0.09023 | 0.0 | 2.73 Comm | 0.042426 | 0.042426 | 0.042426 | 0.0 | 1.28 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.04 Other | | 0.2148 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 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 : 733273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733273 -507.95081 -507.95081 233.0975 14.389125 196.68324 488.22014 -507.95081 0 733300 -507.95156 -507.95156 -13.776914 57.870803 -74.543564 -24.657981 -507.95156 0 733400 -507.95164 -507.95164 3.4522465 1.4987548 4.612289 4.2456956 -507.95164 0 733500 -507.95164 -507.95164 0.65295945 2.2778865 -1.1492319 0.83022371 -507.95164 0 733600 -507.95164 -507.95164 0.10544359 0.04191778 0.38696706 -0.11255409 -507.95164 0 733700 -507.95164 -507.95164 0.003574879 0.013150678 -0.00042413263 -0.0020019083 -507.95164 0 733800 -507.95164 -507.95164 1.3548617e-07 -5.9612014e-07 -1.8430147e-06 2.8455933e-06 -507.95164 0 733900 -507.95164 -507.95164 -6.7604805e-09 7.6109357e-09 -1.5842366e-08 -1.2050012e-08 -507.95164 0 733911 -507.95164 -507.95164 -7.2230163e-08 -6.5560581e-08 -7.8097063e-08 -7.3032843e-08 -507.95164 0 Loop time of 1.91471 on 1 procs for 638 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 = -507.950814772 -507.951643408 -507.951643408 Force two-norm initial, final = 0.432184 1.00422e-10 Force max component initial, final = 0.385408 6.1661e-11 Final line search alpha, max atom move = 1 6.1661e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6387 | 1.6387 | 1.6387 | 0.0 | 85.59 Neigh | 0.052321 | 0.052321 | 0.052321 | 0.0 | 2.73 Comm | 0.046355 | 0.046355 | 0.046355 | 0.0 | 2.42 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.04 Other | | 0.1763 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733911 -507.91471 -507.91471 106.07497 -36.738805 101.48889 253.47482 -507.91471 0 734000 -507.91494 -507.91494 -0.60110409 -0.78057184 -1.232996 0.2102556 -507.91494 0 734100 -507.91494 -507.91494 0.20770785 0.16607849 0.050977248 0.40606781 -507.91494 0 734200 -507.91494 -507.91494 -0.053673533 0.35722334 -0.0047153384 -0.5135286 -507.91494 0 734300 -507.91494 -507.91494 0.029744654 0.010362495 0.039891762 0.038979706 -507.91494 0 734400 -507.91494 -507.91494 -3.088482e-05 0.0010158957 -0.00029850647 -0.00081004374 -507.91494 0 734500 -507.91494 -507.91494 -1.3510027e-05 -1.7760571e-05 -1.8937989e-05 -3.831521e-06 -507.91494 0 734600 -507.91494 -507.91494 -1.1162852e-08 -7.5136814e-09 -2.4956653e-08 -1.0182226e-09 -507.91494 0 734700 -507.91494 -507.91494 1.2990463e-08 2.5165456e-08 1.9051859e-08 -5.2459252e-09 -507.91494 0 734706 -507.91494 -507.91494 1.8913853e-09 1.554114e-10 4.4974792e-09 1.0212653e-09 -507.91494 0 Loop time of 3.10893 on 1 procs for 795 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 = -507.914714693 -507.914940799 -507.914940799 Force two-norm initial, final = 0.225465 4.62421e-12 Force max component initial, final = 0.200134 3.55131e-12 Final line search alpha, max atom move = 1 3.55131e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8184 | 2.8184 | 2.8184 | 0.0 | 90.66 Neigh | 0.024832 | 0.024832 | 0.024832 | 0.0 | 0.80 Comm | 0.071157 | 0.071157 | 0.071157 | 0.0 | 2.29 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.03 Other | | 0.1933 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37418 ave 37418 max 37418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37418 Ave neighs/atom = 322.569 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734706 -507.89684 -507.89684 -15.020997 -60.776625 -5.7833634 21.496996 -507.89684 0 734800 -507.89685 -507.89685 0.016096546 -2.0125829 -0.1475694 2.2084419 -507.89685 0 734900 -507.89685 -507.89685 0.020617717 0.57802384 -2.2216499 1.7054792 -507.89685 0 735000 -507.89685 -507.89685 1.0561368 1.4393809 0.29414977 1.4348797 -507.89685 0 735100 -507.89685 -507.89685 0.07123285 0.13166185 0.21224001 -0.13020332 -507.89685 0 735200 -507.89685 -507.89685 -0.0016156159 -0.0023675966 0.0028511528 -0.0053304037 -507.89685 0 735300 -507.89685 -507.89685 -5.080355e-06 -7.797918e-06 -7.8574687e-07 -6.6574001e-06 -507.89685 0 735400 -507.89685 -507.89685 2.9761379e-09 -3.5454239e-08 2.6647777e-08 1.7734876e-08 -507.89685 0 735500 -507.89685 -507.89685 6.1205462e-09 -9.4773851e-09 1.655574e-08 1.1283284e-08 -507.89685 0 735600 -507.89685 -507.89685 4.9735632e-10 -6.1860018e-10 -1.7626568e-10 2.2869348e-09 -507.89685 0 Loop time of 2.30774 on 1 procs for 894 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 = -507.896836037 -507.89685365 -507.89685365 Force two-norm initial, final = 0.0539169 2.19109e-12 Force max component initial, final = 0.0479915 1.80581e-12 Final line search alpha, max atom move = 1 1.80581e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1323 | 2.1323 | 2.1323 | 0.0 | 92.40 Neigh | 0.0080009 | 0.0080009 | 0.0080009 | 0.0 | 0.35 Comm | 0.035602 | 0.035602 | 0.035602 | 0.0 | 1.54 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.05 Other | | 0.1306 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 735600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735600 -507.89809 -507.89809 -125.63302 -76.036512 -109.43711 -191.42543 -507.89809 0 735700 -507.89833 -507.89833 0.13279929 0.15876611 0.020062556 0.21956921 -507.89833 0 735800 -507.89833 -507.89833 0.13836359 0.39026666 0.096318035 -0.071493929 -507.89833 0 735900 -507.89833 -507.89833 0.011798208 -0.071638389 -0.15856058 0.26559359 -507.89833 0 736000 -507.89833 -507.89833 -0.0010276277 0.0042052209 0.0020489033 -0.0093370074 -507.89833 0 736015 -507.89833 -507.89833 0.0025524872 -0.002483133 0.0075046088 0.0026359859 -507.89833 0 Loop time of 0.967063 on 1 procs for 415 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 = -507.898094487 -507.89832878 -507.89832878 Force two-norm initial, final = 0.19561 6.60011e-06 Force max component initial, final = 0.151155 5.92525e-06 Final line search alpha, max atom move = 1 5.92525e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87276 | 0.87276 | 0.87276 | 0.0 | 90.25 Neigh | 0.022609 | 0.022609 | 0.022609 | 0.0 | 2.34 Comm | 0.018401 | 0.018401 | 0.018401 | 0.0 | 1.90 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.05 Other | | 0.05268 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736015 -507.92024 -507.92024 -211.45104 -70.254099 -197.43519 -366.66383 -507.92024 0 736100 -507.92102 -507.92102 -2.9979256 -4.1421148 -2.3239991 -2.527663 -507.92102 0 736200 -507.92103 -507.92103 -0.14414298 -0.15871778 -0.1411308 -0.13258035 -507.92103 0 736300 -507.92103 -507.92103 -0.015047359 -0.019390284 -0.01230415 -0.013447642 -507.92103 0 736400 -507.92103 -507.92103 0.00046966573 0.00054985667 0.00051950917 0.00033963136 -507.92103 0 736500 -507.92103 -507.92103 3.8654448e-06 2.5373902e-06 1.9715443e-06 7.0874e-06 -507.92103 0 736600 -507.92103 -507.92103 1.6423491e-10 7.6267402e-10 -6.0467759e-10 3.3470829e-10 -507.92103 0 736621 -507.92103 -507.92103 5.9207939e-09 3.8814644e-09 9.4804265e-09 4.400491e-09 -507.92103 0 Loop time of 1.5886 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 = -507.920241932 -507.92102968 -507.92102968 Force two-norm initial, final = 0.354054 9.36925e-12 Force max component initial, final = 0.289496 7.48384e-12 Final line search alpha, max atom move = 1 7.48384e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4273 | 1.4273 | 1.4273 | 0.0 | 89.84 Neigh | 0.015462 | 0.015462 | 0.015462 | 0.0 | 0.97 Comm | 0.036825 | 0.036825 | 0.036825 | 0.0 | 2.32 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.04 Other | | 0.1082 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736621 -507.96344 -507.96344 -260.75999 -15.013523 -279.51192 -487.75453 -507.96344 0 736700 -507.96483 -507.96483 8.7986917 18.457432 13.283716 -5.3450728 -507.96483 0 736800 -507.96486 -507.96486 -6.3946584 -20.411896 -11.854067 13.081988 -507.96486 0 736900 -507.96487 -507.96487 0.93550137 0.37549988 -0.17270025 2.6037045 -507.96487 0 737000 -507.96487 -507.96487 0.4964224 0.78639056 0.31725922 0.38561743 -507.96487 0 737100 -507.96487 -507.96487 0.0015216116 -0.0034278283 0.0041127117 0.0038799513 -507.96487 0 737200 -507.96487 -507.96487 0.00011707285 0.00033009651 5.2660168e-05 -3.1538145e-05 -507.96487 0 737300 -507.96487 -507.96487 4.2026253e-06 3.3427181e-06 3.9844165e-06 5.2807413e-06 -507.96487 0 737400 -507.96487 -507.96487 5.0539387e-08 7.8197625e-08 -7.2140062e-08 1.455606e-07 -507.96487 0 737429 -507.96487 -507.96487 -6.2733895e-10 4.4678904e-11 -2.5997013e-09 6.7300558e-10 -507.96487 0 Loop time of 3.40568 on 1 procs for 808 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 = -507.963439851 -507.964866587 -507.964866587 Force two-norm initial, final = 0.47241 5.54423e-12 Force max component initial, final = 0.385024 2.05173e-12 Final line search alpha, max atom move = 1 2.05173e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7791 | 2.7791 | 2.7791 | 0.0 | 81.60 Neigh | 0.27965 | 0.27965 | 0.27965 | 0.0 | 8.21 Comm | 0.062345 | 0.062345 | 0.062345 | 0.0 | 1.83 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.03 Other | | 0.2833 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 183 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737429 -508.02344 -508.02344 -192.72756 195.94144 -350.66678 -423.45734 -508.02344 0 737500 -508.0246 -508.0246 -16.439107 -9.0869609 -18.528141 -21.70222 -508.0246 0 737600 -508.02462 -508.02462 0.033185008 1.0547226 1.7047554 -2.659923 -508.02462 0 737700 -508.02462 -508.02462 0.22230948 -0.051168487 -2.0837225 2.8018195 -508.02462 0 737800 -508.02462 -508.02462 -0.57867623 -0.67482941 -0.35387537 -0.7073239 -508.02462 0 737900 -508.02462 -508.02462 -0.084199128 -0.23773553 -0.2255319 0.21067005 -508.02462 0 738000 -508.02462 -508.02462 0.011471771 0.017904834 0.0095512997 0.0069591789 -508.02462 0 738100 -508.02462 -508.02462 -0.00023375826 -0.00027860479 -0.00012264923 -0.00030002076 -508.02462 0 738200 -508.02462 -508.02462 5.2423327e-08 6.8950387e-08 5.2506307e-08 3.5813289e-08 -508.02462 0 738300 -508.02462 -508.02462 -2.7888197e-09 1.4574422e-09 -1.5328849e-08 5.5049477e-09 -508.02462 0 738400 -508.02462 -508.02462 2.2116967e-09 -4.0086566e-09 -2.8238665e-09 1.3467613e-08 -508.02462 0 738402 -508.02462 -508.02462 1.9063584e-08 2.459315e-08 2.7430012e-08 5.1675915e-09 -508.02462 0 Loop time of 4.13533 on 1 procs for 973 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 = -508.02344493 -508.024622317 -508.024622317 Force two-norm initial, final = 0.485895 3.08806e-11 Force max component initial, final = 0.334185 2.16459e-11 Final line search alpha, max atom move = 1 2.16459e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6639 | 3.6639 | 3.6639 | 0.0 | 88.60 Neigh | 0.053061 | 0.053061 | 0.053061 | 0.0 | 1.28 Comm | 0.090573 | 0.090573 | 0.090573 | 0.0 | 2.19 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0013866 | 0.0013866 | 0.0013866 | 0.0 | 0.03 Other | | 0.3262 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738402 -508.08512 -508.08512 -19.876874 519.11212 -404.94178 -173.80096 -508.08512 0 738500 -508.08553 -508.08553 -8.149226 -14.122177 -4.4152852 -5.9102156 -508.08553 0 738600 -508.08553 -508.08553 0.0021184821 0.50855072 -1.0784527 0.57625746 -508.08553 0 738700 -508.08553 -508.08553 0.87672173 -0.11405832 1.7425269 1.0016966 -508.08553 0 738800 -508.08553 -508.08553 -0.0096847419 -0.007899991 -0.034432482 0.013278247 -508.08553 0 738900 -508.08553 -508.08553 -0.0014910827 0.0023701959 -4.3393266e-05 -0.0068000508 -508.08553 0 739000 -508.08553 -508.08553 -7.5233239e-05 -0.00065464798 0.00028739142 0.00014155685 -508.08553 0 739100 -508.08553 -508.08553 -1.1362822e-06 8.8822343e-06 -7.8518803e-06 -4.4392006e-06 -508.08553 0 739200 -508.08553 -508.08553 5.044249e-08 3.1782647e-08 -5.905027e-08 1.7859509e-07 -508.08553 0 739300 -508.08553 -508.08553 1.5267258e-08 1.3304718e-09 2.8236954e-08 1.6234348e-08 -508.08553 0 739400 -508.08553 -508.08553 -5.2502464e-09 -8.2176446e-09 -4.7555138e-09 -2.7775808e-09 -508.08553 0 739408 -508.08553 -508.08553 6.8271954e-09 1.5132324e-08 5.8677652e-09 -5.1850342e-10 -508.08553 0 Loop time of 3.64646 on 1 procs for 1006 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 = -508.085118535 -508.085530192 -508.085530192 Force two-norm initial, final = 0.545037 1.34095e-11 Force max component initial, final = 0.4096 1.19365e-11 Final line search alpha, max atom move = 1 1.19365e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2168 | 3.2168 | 3.2168 | 0.0 | 88.22 Neigh | 0.090454 | 0.090454 | 0.090454 | 0.0 | 2.48 Comm | 0.047971 | 0.047971 | 0.047971 | 0.0 | 1.32 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.04 Other | | 0.2897 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739408 -508.1343 -508.1343 28.073623 642.38777 -447.00849 -111.15842 -508.1343 0 739500 -508.13459 -508.13459 1.781566 1.2045338 3.686185 0.45397915 -508.13459 0 739600 -508.13459 -508.13459 1.6781003 1.1591148 1.6687861 2.2064001 -508.13459 0 739700 -508.13459 -508.13459 -0.031207923 -0.051667685 -0.039697443 -0.0022586388 -508.13459 0 739800 -508.13459 -508.13459 -0.0037463716 -0.0036187028 -0.0074609373 -0.00015947471 -508.13459 0 739900 -508.13459 -508.13459 -4.3438228e-07 -6.3966632e-06 -3.7856287e-06 8.8791451e-06 -508.13459 0 740000 -508.13459 -508.13459 -1.6389565e-09 -5.9707206e-09 7.5998011e-10 2.9387089e-10 -508.13459 0 740094 -508.13459 -508.13459 -4.7505791e-09 -8.5271402e-09 -2.9353763e-09 -2.789221e-09 -508.13459 0 Loop time of 2.13651 on 1 procs for 686 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 = -508.134304074 -508.134590808 -508.134590808 Force two-norm initial, final = 0.627113 8.93971e-12 Force max component initial, final = 0.50685 6.7259e-12 Final line search alpha, max atom move = 1 6.7259e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9407 | 1.9407 | 1.9407 | 0.0 | 90.83 Neigh | 0.033279 | 0.033279 | 0.033279 | 0.0 | 1.56 Comm | 0.031081 | 0.031081 | 0.031081 | 0.0 | 1.45 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.04 Other | | 0.1304 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 740094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740094 -508.16546 -508.16546 -14.000744 624.49975 -471.6377 -194.86428 -508.16546 0 740100 -508.16576 -508.16576 -12.116073 9.4010683 -12.142592 -33.606696 -508.16576 0 740200 -508.16582 -508.16582 0.81814195 8.4204411 5.8444739 -11.810489 -508.16582 0 740300 -508.16583 -508.16583 0.42120385 -2.6069802 -5.1819787 9.0525704 -508.16583 0 740400 -508.16583 -508.16583 -1.8738635 -0.91010931 -1.1922271 -3.519254 -508.16583 0 740500 -508.16583 -508.16583 0.14556629 -0.48778555 2.8459145 -1.9214301 -508.16583 0 740600 -508.16583 -508.16583 0.13387025 0.23539645 0.1008854 0.065328906 -508.16583 0 740644 -508.16583 -508.16583 -0.031636974 -0.02466874 -0.028683308 -0.041558875 -508.16583 0 Loop time of 2.12783 on 1 procs for 550 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 = -508.165459781 -508.165834109 -508.165834109 Force two-norm initial, final = 0.640215 4.44712e-05 Force max component initial, final = 0.492735 3.27923e-05 Final line search alpha, max atom move = 1 3.27923e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6128 | 1.6128 | 1.6128 | 0.0 | 75.80 Neigh | 0.36371 | 0.36371 | 0.36371 | 0.0 | 17.09 Comm | 0.061805 | 0.061805 | 0.061805 | 0.0 | 2.90 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.03 Other | | 0.08862 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37278 ave 37278 max 37278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37278 Ave neighs/atom = 321.362 Neighbor list builds = 206 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 : 740644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740644 -508.17675 -508.17675 -52.072968 571.03936 -474.86184 -252.39643 -508.17675 0 740700 -508.17713 -508.17713 -26.772659 -26.263694 -17.779438 -36.274845 -508.17713 0 740800 -508.17716 -508.17716 -2.5100175 1.5574142 1.2599805 -10.347447 -508.17716 0 740900 -508.17716 -508.17716 -0.0506368 1.7087773 -0.31421923 -1.5464685 -508.17716 0 741000 -508.17716 -508.17716 1.1523081 0.60216597 0.91508606 1.9396724 -508.17716 0 741100 -508.17716 -508.17716 0.0086297881 -0.027053467 0.065565039 -0.012622208 -508.17716 0 741200 -508.17716 -508.17716 9.4209494e-06 3.2894158e-05 2.6644455e-05 -3.1275765e-05 -508.17716 0 741237 -508.17716 -508.17716 -1.4984831e-05 6.8982308e-06 4.3459391e-05 -9.5312114e-05 -508.17716 0 Loop time of 1.81622 on 1 procs for 593 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 = -508.176746201 -508.17715843 -508.17715843 Force two-norm initial, final = 0.622675 9.63329e-08 Force max component initial, final = 0.450535 7.52031e-08 Final line search alpha, max atom move = 1 7.52031e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5182 | 1.5182 | 1.5182 | 0.0 | 83.59 Neigh | 0.12734 | 0.12734 | 0.12734 | 0.0 | 7.01 Comm | 0.083829 | 0.083829 | 0.083829 | 0.0 | 4.62 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.04 Other | | 0.086 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 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 : 741237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741237 -508.16691 -508.16691 -37.45844 524.16844 -456.07666 -180.4671 -508.16691 0 741300 -508.16711 -508.16711 -0.2312878 -4.1744986 18.398994 -14.918359 -508.16711 0 741400 -508.16712 -508.16712 0.52780118 -0.13255994 0.20648311 1.5094804 -508.16712 0 741500 -508.16712 -508.16712 1.09111 -0.18408233 0.62159367 2.8358186 -508.16712 0 741600 -508.16712 -508.16712 0.0057354438 0.0033058356 0.0083243306 0.005576165 -508.16712 0 741700 -508.16712 -508.16712 1.3369651e-06 -1.2897049e-06 -1.4544816e-06 6.7550819e-06 -508.16712 0 741800 -508.16712 -508.16712 1.6086007e-08 1.2174772e-08 9.2666935e-09 2.6816556e-08 -508.16712 0 741874 -508.16712 -508.16712 -1.5283287e-09 1.4050092e-09 -8.2011638e-09 2.2111685e-09 -508.16712 0 Loop time of 1.54415 on 1 procs for 637 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 = -508.166908516 -508.167120593 -508.167120593 Force two-norm initial, final = 0.567508 8.86615e-12 Force max component initial, final = 0.413525 6.47121e-12 Final line search alpha, max atom move = 1 6.47121e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3788 | 1.3788 | 1.3788 | 0.0 | 89.29 Neigh | 0.032155 | 0.032155 | 0.032155 | 0.0 | 2.08 Comm | 0.026909 | 0.026909 | 0.026909 | 0.0 | 1.74 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.05 Other | | 0.1054 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37090 ave 37090 max 37090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37090 Ave neighs/atom = 319.741 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741874 -508.13424 -508.13424 21.450159 448.04551 -409.97632 26.28129 -508.13424 0 741900 -508.13439 -508.13439 1.7411958 5.2327836 3.0814266 -3.090623 -508.13439 0 742000 -508.13439 -508.13439 -1.9455666 -1.2907464 -2.9527559 -1.5931975 -508.13439 0 742100 -508.13439 -508.13439 -0.43001295 0.22893546 -1.5832458 0.064271486 -508.13439 0 742200 -508.13439 -508.13439 -0.45757817 -0.22199542 -1.4901298 0.33939067 -508.13439 0 742300 -508.13439 -508.13439 0.00049533314 -0.001096385 -0.0037043275 0.0062867118 -508.13439 0 742400 -508.13439 -508.13439 3.5567251e-06 -1.4221849e-05 1.8762789e-05 6.1292359e-06 -508.13439 0 742500 -508.13439 -508.13439 -8.9551882e-09 -6.0072705e-09 7.1336099e-09 -2.7991904e-08 -508.13439 0 742600 -508.13439 -508.13439 1.8290074e-08 3.6273707e-08 -1.9483804e-08 3.8080319e-08 -508.13439 0 742648 -508.13439 -508.13439 -1.1355689e-08 -7.7813842e-09 -5.5962946e-09 -2.0689388e-08 -508.13439 0 Loop time of 2.01836 on 1 procs for 774 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 = -508.134241028 -508.134393048 -508.134393048 Force two-norm initial, final = 0.481626 1.816e-11 Force max component initial, final = 0.353452 1.63215e-11 Final line search alpha, max atom move = 1 1.63215e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8793 | 1.8793 | 1.8793 | 0.0 | 93.11 Neigh | 0.0074704 | 0.0074704 | 0.0074704 | 0.0 | 0.37 Comm | 0.031712 | 0.031712 | 0.031712 | 0.0 | 1.57 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.04 Other | | 0.09885 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37118 ave 37118 max 37118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37118 Ave neighs/atom = 319.983 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 : 742648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742648 -508.07904 -508.07904 102.2821 305.31974 -326.14349 327.67006 -508.07904 0 742700 -508.07993 -508.07993 25.668665 34.549311 9.4287883 33.027895 -508.07993 0 742800 -508.07995 -508.07995 -1.6062798 2.8452431 -3.4242029 -4.2398796 -508.07995 0 742900 -508.07995 -508.07995 -3.6972029 -6.5067425 -1.964452 -2.6204142 -508.07995 0 743000 -508.07995 -508.07995 -0.049668777 -0.052380841 -0.12060112 0.023975625 -508.07995 0 743100 -508.07995 -508.07995 0.00079146067 0.002820779 0.0081746072 -0.0086210042 -508.07995 0 743200 -508.07995 -508.07995 -7.9500452e-05 -0.00016059993 -6.028161e-05 -1.7619814e-05 -508.07995 0 743300 -508.07995 -508.07995 4.2199655e-07 -1.8251362e-07 1.5789018e-06 -1.3039854e-07 -508.07995 0 743400 -508.07995 -508.07995 8.9441657e-09 1.1503032e-08 1.6215272e-08 -8.8580767e-10 -508.07995 0 743446 -508.07995 -508.07995 3.0389401e-09 2.7001332e-09 3.6279108e-09 2.7887763e-09 -508.07995 0 Loop time of 2.60797 on 1 procs for 798 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 = -508.079035673 -508.079950295 -508.079950295 Force two-norm initial, final = 0.456012 5.46895e-12 Force max component initial, final = 0.258497 2.86288e-12 Final line search alpha, max atom move = 1 2.86288e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3806 | 2.3806 | 2.3806 | 0.0 | 91.28 Neigh | 0.032458 | 0.032458 | 0.032458 | 0.0 | 1.24 Comm | 0.032973 | 0.032973 | 0.032973 | 0.0 | 1.26 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.04 Other | | 0.1608 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37118 ave 37118 max 37118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37118 Ave neighs/atom = 319.983 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 : 743446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743446 -508.00575 -508.00575 175.50656 124.03658 -227.56745 630.05056 -508.00575 0 743500 -508.00805 -508.00805 -3.5383177 -6.0938442 -9.4336904 4.9125814 -508.00805 0 743600 -508.00813 -508.00813 -0.91106946 -0.92158443 -0.7821802 -1.0294438 -508.00813 0 743700 -508.00813 -508.00813 0.04919189 0.012048887 0.36082667 -0.22529989 -508.00813 0 743707 -508.00813 -508.00813 -0.029628951 -0.024480778 -0.028751614 -0.035654463 -508.00813 0 Loop time of 0.548466 on 1 procs for 261 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 = -508.005747647 -508.008130635 -508.008130635 Force two-norm initial, final = 0.575357 5.52345e-05 Force max component initial, final = 0.497112 2.81296e-05 Final line search alpha, max atom move = 1 2.81296e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46426 | 0.46426 | 0.46426 | 0.0 | 84.65 Neigh | 0.040509 | 0.040509 | 0.040509 | 0.0 | 7.39 Comm | 0.01236 | 0.01236 | 0.01236 | 0.0 | 2.25 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.06 Other | | 0.03093 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37114 ave 37114 max 37114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37114 Ave neighs/atom = 319.948 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743707 -507.91962 -507.91962 156.315 -93.861318 -192.76023 755.56654 -507.91962 0 743800 -507.92252 -507.92252 3.9126787 4.500623 4.4499613 2.7874517 -507.92252 0 743900 -507.92252 -507.92252 -1.253339 -0.70509544 -1.3646138 -1.6903078 -507.92252 0 744000 -507.92252 -507.92252 -0.41701793 -1.3218329 -0.78885963 0.85963869 -507.92252 0 744100 -507.92252 -507.92252 0.20202703 0.29226872 0.10447643 0.20933593 -507.92252 0 744200 -507.92252 -507.92252 0.00088591664 -0.006742892 0.00097038096 0.008430261 -507.92252 0 744300 -507.92252 -507.92252 0.00078028183 0.0011601965 0.00066409878 0.00051655024 -507.92252 0 744400 -507.92252 -507.92252 -4.8998856e-08 -5.5607126e-06 1.0638157e-05 -5.2244407e-06 -507.92252 0 744500 -507.92252 -507.92252 -5.2696947e-10 -3.4331454e-10 -1.021115e-08 8.9735559e-09 -507.92252 0 744600 -507.92252 -507.92252 -1.0602828e-09 2.926252e-10 -9.7258584e-10 -2.5008877e-09 -507.92252 0 Loop time of 2.47527 on 1 procs for 893 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 = -507.919622126 -507.922521266 -507.922521266 Force two-norm initial, final = 0.660509 3.65659e-12 Force max component initial, final = 0.596288 1.97346e-12 Final line search alpha, max atom move = 1 1.97346e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2089 | 2.2089 | 2.2089 | 0.0 | 89.24 Neigh | 0.083833 | 0.083833 | 0.083833 | 0.0 | 3.39 Comm | 0.069402 | 0.069402 | 0.069402 | 0.0 | 2.80 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.05 Other | | 0.1119 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37162 ave 37162 max 37162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37162 Ave neighs/atom = 320.362 Neighbor list builds = 53 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744600 -507.8207 -507.8207 100.95558 -287.57612 -185.09176 775.53464 -507.8207 0 744700 -507.82344 -507.82344 -6.6559419 -0.24957238 6.8944451 -26.612698 -507.82344 0 744800 -507.82345 -507.82345 1.2443895 -0.81793093 -2.3841481 6.9352476 -507.82345 0 744900 -507.82345 -507.82345 0.21851617 1.6180572 -0.26606905 -0.69643967 -507.82345 0 745000 -507.82346 -507.82346 0.22481599 0.19273717 0.24683697 0.23487383 -507.82346 0 745100 -507.82346 -507.82346 3.0072621e-05 -0.00076841882 0.0020349512 -0.0011763145 -507.82346 0 745200 -507.82346 -507.82346 3.4969326e-05 -0.00083445815 0.00087334789 6.6018238e-05 -507.82346 0 745300 -507.82346 -507.82346 -1.2866608e-07 -8.3110928e-07 5.9696259e-07 -1.5185156e-07 -507.82346 0 745400 -507.82346 -507.82346 5.3227238e-09 1.7319915e-09 7.2739174e-09 6.9622627e-09 -507.82346 0 745484 -507.82346 -507.82346 4.8296298e-10 2.5219064e-09 4.3171316e-09 -5.390149e-09 -507.82346 0 Loop time of 2.44802 on 1 procs for 884 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 = -507.820695502 -507.823455535 -507.823455535 Force two-norm initial, final = 0.705623 6.28436e-12 Force max component initial, final = 0.61219 4.25422e-12 Final line search alpha, max atom move = 1 4.25422e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1556 | 2.1556 | 2.1556 | 0.0 | 88.06 Neigh | 0.045825 | 0.045825 | 0.045825 | 0.0 | 1.87 Comm | 0.057997 | 0.057997 | 0.057997 | 0.0 | 2.37 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.05 Other | | 0.1872 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 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 : 745484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745484 -507.70997 -507.70997 98.774258 -389.62868 -145.81037 831.76183 -507.70997 0 745500 -507.71261 -507.71261 13.192351 17.519017 -7.5002873 29.558322 -507.71261 0 745600 -507.71309 -507.71309 -9.7084787 -2.5483304 -18.731437 -7.8456691 -507.71309 0 745700 -507.71309 -507.71309 0.98166304 2.5692446 -0.56021656 0.93596106 -507.71309 0 745800 -507.71309 -507.71309 0.12210583 0.29764215 -0.12909792 0.19777324 -507.71309 0 745900 -507.71309 -507.71309 -0.0018087428 0.00067771095 -0.0039737388 -0.0021302004 -507.71309 0 746000 -507.71309 -507.71309 -1.1580357e-05 -0.00037821548 -0.00015585151 0.00049932592 -507.71309 0 746100 -507.71309 -507.71309 -1.668111e-07 -8.8235287e-07 5.4740589e-07 -1.6548631e-07 -507.71309 0 746200 -507.71309 -507.71309 7.9360296e-08 -6.9394187e-08 -1.7562438e-07 4.8309946e-07 -507.71309 0 746300 -507.71309 -507.71309 3.7282006e-09 -3.528044e-10 1.1894596e-08 -3.5718993e-10 -507.71309 0 746351 -507.71309 -507.71309 -7.3911701e-10 1.3365962e-09 -9.2160585e-09 5.6621113e-09 -507.71309 0 Loop time of 2.68713 on 1 procs for 867 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 = -507.709972308 -507.713090322 -507.713090322 Force two-norm initial, final = 0.770997 8.93318e-12 Force max component initial, final = 0.656702 7.27767e-12 Final line search alpha, max atom move = 1 7.27767e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4131 | 2.4131 | 2.4131 | 0.0 | 89.80 Neigh | 0.054807 | 0.054807 | 0.054807 | 0.0 | 2.04 Comm | 0.047858 | 0.047858 | 0.047858 | 0.0 | 1.78 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.04 Other | | 0.1701 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746351 -507.5947 -507.5947 145.91355 -430.51062 -92.580765 960.83203 -507.5947 0 746400 -507.599 -507.599 3.1490879 23.426449 -17.5217 3.5425147 -507.599 0 746500 -507.59915 -507.59915 0.59714016 1.3985674 0.88552566 -0.4926726 -507.59915 0 746600 -507.59915 -507.59915 0.40483196 -0.5433232 1.5316383 0.2261808 -507.59915 0 746700 -507.59915 -507.59915 0.13748229 -0.34224213 0.29750175 0.45718724 -507.59915 0 746800 -507.59915 -507.59915 0.014186277 0.011576044 0.0069263176 0.02405647 -507.59915 0 746900 -507.59915 -507.59915 8.7164193e-05 7.1718388e-05 0.00029047805 -0.00010070386 -507.59915 0 747000 -507.59915 -507.59915 -1.1672541e-05 -2.1926644e-05 -8.9880924e-06 -4.1028875e-06 -507.59915 0 747100 -507.59915 -507.59915 4.0157349e-08 2.7127333e-08 5.1862505e-08 4.1482208e-08 -507.59915 0 747167 -507.59915 -507.59915 1.5938877e-09 3.3836192e-09 4.6965045e-09 -3.2984608e-09 -507.59915 0 Loop time of 2.54106 on 1 procs for 816 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 = -507.594696497 -507.59915412 -507.59915412 Force two-norm initial, final = 0.878352 6.14908e-12 Force max component initial, final = 0.758773 3.70972e-12 Final line search alpha, max atom move = 1 3.70972e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2708 | 2.2708 | 2.2708 | 0.0 | 89.36 Neigh | 0.076869 | 0.076869 | 0.076869 | 0.0 | 3.03 Comm | 0.053274 | 0.053274 | 0.053274 | 0.0 | 2.10 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.04 Other | | 0.1389 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 747167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747167 -507.56927 -507.56927 -16.457989 52.123989 -292.3838 190.88584 -507.56927 0 747200 -507.56944 -507.56944 -2.4956322 5.0540235 -16.288056 3.7471357 -507.56944 0 747300 -507.56945 -507.56945 0.02032553 -0.36265959 -0.21568316 0.63931934 -507.56945 0 747400 -507.56945 -507.56945 -0.18952998 -0.29342526 -0.34498751 0.069822838 -507.56945 0 747500 -507.56945 -507.56945 -0.049462132 -0.1382672 -0.08456126 0.074442069 -507.56945 0 747600 -507.56945 -507.56945 -0.1590318 -0.074749472 -0.23351828 -0.16882764 -507.56945 0 747700 -507.56945 -507.56945 -7.6702224e-05 -0.00083800861 -4.6069855e-05 0.0006539718 -507.56945 0 747800 -507.56945 -507.56945 5.45841e-07 -8.2903807e-06 3.89121e-06 6.0366937e-06 -507.56945 0 747900 -507.56945 -507.56945 1.2820686e-07 7.9726294e-08 1.5272921e-07 1.5216507e-07 -507.56945 0 748000 -507.56945 -507.56945 1.506184e-09 -3.3635037e-09 4.0363851e-09 3.8456707e-09 -507.56945 0 748091 -507.56945 -507.56945 2.9329961e-09 1.0910709e-10 3.0391191e-09 5.6507622e-09 -507.56945 0 Loop time of 2.98534 on 1 procs for 924 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 = -507.56927462 -507.569453342 -507.569453342 Force two-norm initial, final = 0.283422 5.3207e-12 Force max component initial, final = 0.230971 4.46364e-12 Final line search alpha, max atom move = 1 4.46364e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6853 | 2.6853 | 2.6853 | 0.0 | 89.95 Neigh | 0.021914 | 0.021914 | 0.021914 | 0.0 | 0.73 Comm | 0.048827 | 0.048827 | 0.048827 | 0.0 | 1.64 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.04 Other | | 0.2281 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 748091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748091 -507.45455 -507.45455 126.17982 -504.83582 -94.202662 977.57793 -507.45455 0 748100 -507.45863 -507.45863 33.19132 6.921387 -141.70371 234.35628 -507.45863 0 748200 -507.4596 -507.4596 17.419591 32.835193 21.511357 -2.0877765 -507.4596 0 748300 -507.45962 -507.45962 -0.51976921 11.973277 6.7376568 -20.270241 -507.45962 0 748400 -507.45963 -507.45963 2.500934 2.9209671 2.9763766 1.6054584 -507.45963 0 748500 -507.45963 -507.45963 0.24305016 0.12854673 -0.83595405 1.4365578 -507.45963 0 748600 -507.45963 -507.45963 0.0024391612 0.0072348079 -0.021843368 0.021926044 -507.45963 0 748700 -507.45963 -507.45963 5.1956562e-06 -3.8108531e-06 9.2400358e-07 1.8473818e-05 -507.45963 0 748800 -507.45963 -507.45963 4.0160573e-07 4.2990016e-06 -7.4806017e-07 -2.3461242e-06 -507.45963 0 748900 -507.45963 -507.45963 -1.0041071e-07 -1.23983e-07 -1.0887464e-09 -1.7616038e-07 -507.45963 0 748981 -507.45963 -507.45963 -1.8431017e-09 8.5914971e-09 -1.3718178e-08 -4.0262479e-10 -507.45963 0 Loop time of 3.05416 on 1 procs for 890 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 = -507.45455437 -507.459628594 -507.459628594 Force two-norm initial, final = 0.921218 1.2957e-11 Force max component initial, final = 0.77228 1.08398e-11 Final line search alpha, max atom move = 1 1.08398e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6129 | 2.6129 | 2.6129 | 0.0 | 85.55 Neigh | 0.20866 | 0.20866 | 0.20866 | 0.0 | 6.83 Comm | 0.061377 | 0.061377 | 0.061377 | 0.0 | 2.01 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.04 Other | | 0.1699 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 236 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748981 -507.35568 -507.35568 8.3524599 -612.04504 -127.02084 764.12326 -507.35568 0 749000 -507.35886 -507.35886 130.20367 49.363204 275.03605 66.211747 -507.35886 0 749100 -507.35917 -507.35917 -2.5633051 -1.1462633 -4.5891831 -1.9544689 -507.35917 0 749200 -507.35917 -507.35917 0.037100439 -0.24704837 0.083892847 0.27445684 -507.35917 0 749300 -507.35917 -507.35917 0.15293317 0.74511681 -0.46138163 0.17506434 -507.35917 0 749400 -507.35917 -507.35917 0.0006997037 0.00071893311 0.0016720636 -0.00029188563 -507.35917 0 749500 -507.35917 -507.35917 1.5244349e-06 9.9295277e-06 7.3877783e-06 -1.2744001e-05 -507.35917 0 749600 -507.35917 -507.35917 1.5020028e-06 6.7699917e-08 1.6197516e-06 2.8185568e-06 -507.35917 0 749682 -507.35917 -507.35917 1.8423456e-08 1.9947493e-08 5.2052954e-09 3.011758e-08 -507.35917 0 Loop time of 2.70193 on 1 procs for 701 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 = -507.355681878 -507.359173147 -507.359173147 Force two-norm initial, final = 0.819764 2.94009e-11 Force max component initial, final = 0.603867 2.37992e-11 Final line search alpha, max atom move = 1 2.37992e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4221 | 2.4221 | 2.4221 | 0.0 | 89.64 Neigh | 0.054868 | 0.054868 | 0.054868 | 0.0 | 2.03 Comm | 0.044755 | 0.044755 | 0.044755 | 0.0 | 1.66 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.03 Other | | 0.1791 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749682 -507.26661 -507.26661 -66.274851 -633.09593 -149.45995 583.73132 -507.26661 0 749700 -507.26866 -507.26866 -15.591507 26.024599 -30.435796 -42.363324 -507.26866 0 749800 -507.26892 -507.26892 -5.8493974 -6.0254588 -12.475213 0.95247929 -507.26892 0 749900 -507.26892 -507.26892 -0.064209841 -1.3537136 0.048593044 1.1124911 -507.26892 0 750000 -507.26892 -507.26892 -0.085191873 0.14680964 0.44544917 -0.84783443 -507.26892 0 750100 -507.26892 -507.26892 0.74567776 1.0754204 0.39471178 0.76690109 -507.26892 0 750200 -507.26892 -507.26892 0.0029742672 0.0010905916 0.0046375776 0.0031946325 -507.26892 0 750300 -507.26892 -507.26892 2.0400558e-05 8.4493218e-06 2.3703696e-05 2.9048657e-05 -507.26892 0 750400 -507.26892 -507.26892 3.2818431e-06 4.5402064e-06 3.4260981e-06 1.8792248e-06 -507.26892 0 750500 -507.26892 -507.26892 8.5212985e-09 1.7094595e-08 1.5491165e-08 -7.0218637e-09 -507.26892 0 750594 -507.26892 -507.26892 1.0928196e-08 6.2155079e-09 1.864208e-08 7.9270014e-09 -507.26892 0 Loop time of 3.55391 on 1 procs for 912 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 = -507.266608111 -507.26891845 -507.26891845 Force two-norm initial, final = 0.72173 1.72325e-11 Force max component initial, final = 0.500448 1.47374e-11 Final line search alpha, max atom move = 1 1.47374e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1785 | 3.1785 | 3.1785 | 0.0 | 89.44 Neigh | 0.10969 | 0.10969 | 0.10969 | 0.0 | 3.09 Comm | 0.041874 | 0.041874 | 0.041874 | 0.0 | 1.18 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.03 Other | | 0.2225 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 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 : 750594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750594 -507.18955 -507.18955 -93.960534 -572.45185 -155.31036 445.88061 -507.18955 0 750600 -507.19065 -507.19065 -141.58036 -160.98359 30.490991 -294.24849 -507.19065 0 750700 -507.19103 -507.19103 0.72840703 0.93967916 -1.1457422 2.3912841 -507.19103 0 750800 -507.19103 -507.19103 2.5437788 3.2591097 1.8313087 2.5409181 -507.19103 0 750900 -507.19103 -507.19103 0.68941091 1.0254455 0.025374313 1.017413 -507.19103 0 751000 -507.19103 -507.19103 -0.061571295 -0.070002092 -0.067194633 -0.047517159 -507.19103 0 751049 -507.19103 -507.19103 0.00026753542 -0.0001552951 4.2668787e-05 0.00091523257 -507.19103 0 Loop time of 1.78357 on 1 procs for 455 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 = -507.189549776 -507.191032407 -507.191032407 Force two-norm initial, final = 0.610519 3.93992e-06 Force max component initial, final = 0.452591 8.35819e-07 Final line search alpha, max atom move = 1 8.35819e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5954 | 1.5954 | 1.5954 | 0.0 | 89.45 Neigh | 0.047584 | 0.047584 | 0.047584 | 0.0 | 2.67 Comm | 0.035138 | 0.035138 | 0.035138 | 0.0 | 1.97 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.03 Other | | 0.1048 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 59 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 : 751049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751049 -507.12731 -507.12731 -80.114485 -434.20433 -149.70579 343.56667 -507.12731 0 751100 -507.1282 -507.1282 -10.445059 9.4554033 -43.817087 3.0265064 -507.1282 0 751200 -507.12822 -507.12822 -0.63098603 -0.27634448 -1.7947864 0.17817277 -507.12822 0 751300 -507.12822 -507.12822 -0.19775061 1.4915195 -0.97789474 -1.1068766 -507.12822 0 751400 -507.12822 -507.12822 -0.053010379 -0.075387754 -0.054599635 -0.029043747 -507.12822 0 751500 -507.12822 -507.12822 -0.0041919301 -0.00092619811 -0.0095542543 -0.0020953379 -507.12822 0 751600 -507.12822 -507.12822 -2.2781598e-07 1.0470115e-05 -9.5344534e-07 -1.0200118e-05 -507.12822 0 751700 -507.12822 -507.12822 -2.4560719e-07 -1.1481894e-07 -3.5602247e-07 -2.6598014e-07 -507.12822 0 751800 -507.12822 -507.12822 7.0815024e-09 1.8270461e-08 -5.3589874e-09 8.3330332e-09 -507.12822 0 751806 -507.12822 -507.12822 -1.6069341e-09 -1.2848379e-08 -1.049555e-08 1.8523127e-08 -507.12822 0 Loop time of 2.55359 on 1 procs for 757 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 = -507.127313121 -507.128217722 -507.128217722 Force two-norm initial, final = 0.472332 1.97483e-11 Force max component initial, final = 0.343336 1.46458e-11 Final line search alpha, max atom move = 1 1.46458e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.294 | 2.294 | 2.294 | 0.0 | 89.83 Neigh | 0.035937 | 0.035937 | 0.035937 | 0.0 | 1.41 Comm | 0.061692 | 0.061692 | 0.061692 | 0.0 | 2.42 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.03 Other | | 0.1608 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751806 -507.08244 -507.08244 -42.092876 -250.0862 -136.07608 259.88366 -507.08244 0 751900 -507.08293 -507.08293 -2.4591271 -0.32448619 -2.9705027 -4.0823924 -507.08293 0 752000 -507.08293 -507.08293 -1.9442524 -3.6728837 1.2529101 -3.4127836 -507.08293 0 752100 -507.08293 -507.08293 0.23695452 -0.087225004 0.001544685 0.79654388 -507.08293 0 752200 -507.08293 -507.08293 -0.003694217 -0.046864849 -0.012396691 0.048178889 -507.08293 0 752300 -507.08293 -507.08293 -0.0001799382 -0.0040879941 -0.0005997236 0.0041479031 -507.08293 0 752400 -507.08293 -507.08293 -2.7266797e-06 -3.8621848e-06 -1.937258e-06 -2.3805963e-06 -507.08293 0 752500 -507.08293 -507.08293 -1.2796176e-07 -1.828939e-07 1.4056461e-07 -3.4155598e-07 -507.08293 0 752586 -507.08293 -507.08293 -1.1419347e-10 -1.2051153e-09 -8.3725681e-10 1.6997917e-09 -507.08293 0 Loop time of 2.5951 on 1 procs for 780 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 = -507.082443382 -507.082933575 -507.082933575 Force two-norm initial, final = 0.319549 3.20601e-12 Force max component initial, final = 0.205519 1.34418e-12 Final line search alpha, max atom move = 1 1.34418e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.369 | 2.369 | 2.369 | 0.0 | 91.29 Neigh | 0.034204 | 0.034204 | 0.034204 | 0.0 | 1.32 Comm | 0.062723 | 0.062723 | 0.062723 | 0.0 | 2.42 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.04 Other | | 0.128 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752586 -507.05625 -507.05625 -5.256318 -87.869452 -102.60618 174.70668 -507.05625 0 752600 -507.05641 -507.05641 34.209201 -5.5640971 -20.361557 128.55326 -507.05641 0 752700 -507.05645 -507.05645 -0.6878596 -4.6107328 0.94651851 1.6006355 -507.05645 0 752800 -507.05645 -507.05645 -0.0027811953 -0.13432998 -0.037235774 0.16322217 -507.05645 0 752900 -507.05645 -507.05645 -0.0012329452 -0.00077473617 0.00099040985 -0.0039145092 -507.05645 0 753000 -507.05645 -507.05645 5.3087856e-06 -2.0492405e-06 -1.1902752e-06 1.9165872e-05 -507.05645 0 753100 -507.05645 -507.05645 5.6745602e-09 1.1337269e-08 -1.5303966e-10 5.8394508e-09 -507.05645 0 753156 -507.05645 -507.05645 2.3285912e-09 2.5779095e-08 -2.225063e-08 3.4573083e-09 -507.05645 0 Loop time of 1.28672 on 1 procs for 570 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 = -507.056253892 -507.056447193 -507.056447193 Force two-norm initial, final = 0.18412 2.71626e-11 Force max component initial, final = 0.138174 2.03902e-11 Final line search alpha, max atom move = 1 2.03902e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1575 | 1.1575 | 1.1575 | 0.0 | 89.96 Neigh | 0.015902 | 0.015902 | 0.015902 | 0.0 | 1.24 Comm | 0.0225 | 0.0225 | 0.0225 | 0.0 | 1.75 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.05 Other | | 0.09004 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753156 -507.04816 -507.04816 11.717194 11.385878 -50.434657 74.200361 -507.04816 0 753200 -507.04818 -507.04818 -1.8015985 -0.8371704 0.31108418 -4.8787094 -507.04818 0 753300 -507.04818 -507.04818 -1.4943981 -1.0505906 -1.9408472 -1.4917566 -507.04818 0 753400 -507.04818 -507.04818 -0.81418017 0.2750082 -0.93487503 -1.7826737 -507.04818 0 753500 -507.04818 -507.04818 -0.3370268 -0.19121111 -0.75729522 -0.062574072 -507.04818 0 753600 -507.04818 -507.04818 0.0014215252 0.025682092 0.030845104 -0.052262621 -507.04818 0 753700 -507.04818 -507.04818 -1.5195132e-05 6.5049534e-05 -5.9371245e-05 -5.1263685e-05 -507.04818 0 753800 -507.04818 -507.04818 -1.8355464e-08 6.2585408e-09 -3.3984499e-08 -2.7340433e-08 -507.04818 0 753834 -507.04818 -507.04818 6.9966704e-10 -1.0344359e-08 1.0447561e-08 1.9957991e-09 -507.04818 0 Loop time of 2.80892 on 1 procs for 678 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 = -507.048156494 -507.048181941 -507.048181941 Force two-norm initial, final = 0.0740851 2.25058e-11 Force max component initial, final = 0.0586895 8.26403e-12 Final line search alpha, max atom move = 1 8.26403e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5621 | 2.5621 | 2.5621 | 0.0 | 91.21 Neigh | 0.0060229 | 0.0060229 | 0.0060229 | 0.0 | 0.21 Comm | 0.044675 | 0.044675 | 0.044675 | 0.0 | 1.59 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.03 Other | | 0.195 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 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 : 753834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753834 -507.05794 -507.05794 28.974115 113.4959 6.7071278 -33.280683 -507.05794 0 753900 -507.05797 -507.05797 0.3800411 0.35316017 0.51340382 0.27355931 -507.05797 0 754000 -507.05797 -507.05797 -0.0047237056 -0.019189628 -0.010031732 0.015050244 -507.05797 0 754100 -507.05797 -507.05797 -0.0015278692 0.0013075043 -0.0037261229 -0.0021649889 -507.05797 0 754200 -507.05797 -507.05797 -1.1388339e-07 -2.8579835e-07 3.0748144e-07 -3.6333325e-07 -507.05797 0 754300 -507.05797 -507.05797 -6.4479104e-08 5.1422512e-08 -8.0859551e-08 -1.6400027e-07 -507.05797 0 754368 -507.05797 -507.05797 4.1671838e-09 3.1825641e-09 5.1373952e-09 4.1815919e-09 -507.05797 0 Loop time of 1.89658 on 1 procs for 534 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 = -507.057939039 -507.057969434 -507.057969434 Force two-norm initial, final = 0.0971818 6.88114e-12 Force max component initial, final = 0.0897741 4.06367e-12 Final line search alpha, max atom move = 1 4.06367e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7176 | 1.7176 | 1.7176 | 0.0 | 90.56 Neigh | 0.017303 | 0.017303 | 0.017303 | 0.0 | 0.91 Comm | 0.052224 | 0.052224 | 0.052224 | 0.0 | 2.75 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.04 Other | | 0.1086 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754368 -507.08746 -507.08746 30.829171 201.57228 53.931156 -163.01592 -507.08746 0 754400 -507.08768 -507.08768 20.090295 20.866444 15.542464 23.861978 -507.08768 0 754500 -507.08769 -507.08769 2.0782812 0.28991836 3.2880071 2.6569182 -507.08769 0 754600 -507.08769 -507.08769 0.0055413031 0.0020624064 0.033648369 -0.019086866 -507.08769 0 754700 -507.08769 -507.08769 0.0040085776 0.017671394 -0.046474722 0.040829061 -507.08769 0 754800 -507.08769 -507.08769 -1.3990543e-05 -2.3234583e-05 -1.6912168e-05 -1.8248776e-06 -507.08769 0 754900 -507.08769 -507.08769 -1.3903201e-08 -1.7665127e-08 -1.9304461e-09 -2.2114029e-08 -507.08769 0 754924 -507.08769 -507.08769 -1.0682949e-08 3.0528993e-09 1.2109302e-09 -3.6312678e-08 -507.08769 0 Loop time of 1.52209 on 1 procs for 556 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.087459518 -507.087693902 -507.087693902 Force two-norm initial, final = 0.219561 2.97122e-11 Force max component initial, final = 0.15944 2.87231e-11 Final line search alpha, max atom move = 1 2.87231e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3695 | 1.3695 | 1.3695 | 0.0 | 89.98 Neigh | 0.050164 | 0.050164 | 0.050164 | 0.0 | 3.30 Comm | 0.025775 | 0.025775 | 0.025775 | 0.0 | 1.69 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.05 Other | | 0.07578 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754924 -507.13796 -507.13796 42.764023 340.61657 80.275799 -292.6003 -507.13796 0 755000 -507.13858 -507.13858 2.7178777 5.3010982 1.13124 1.7212948 -507.13858 0 755100 -507.13858 -507.13858 -0.26827092 -1.0103539 -0.17222997 0.37777111 -507.13858 0 755200 -507.13858 -507.13858 0.1420616 0.44397158 -0.1412154 0.12342862 -507.13858 0 755300 -507.13858 -507.13858 -0.39077834 -0.37278975 -0.36550865 -0.43403663 -507.13858 0 755400 -507.13858 -507.13858 0.00076018219 -0.0015539203 0.0027774187 0.0010570481 -507.13858 0 755500 -507.13858 -507.13858 -3.9113746e-06 2.5222022e-06 -9.261779e-06 -4.9945471e-06 -507.13858 0 755600 -507.13858 -507.13858 2.481463e-09 3.2469994e-11 4.5344749e-09 2.877444e-09 -507.13858 0 755645 -507.13858 -507.13858 -5.9700984e-09 -6.4109092e-09 -3.272427e-09 -8.2269592e-09 -507.13858 0 Loop time of 2.04263 on 1 procs for 721 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.137961933 -507.138582829 -507.138582829 Force two-norm initial, final = 0.375549 9.03135e-12 Force max component initial, final = 0.269402 6.5071e-12 Final line search alpha, max atom move = 1 6.5071e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8192 | 1.8192 | 1.8192 | 0.0 | 89.06 Neigh | 0.086091 | 0.086091 | 0.086091 | 0.0 | 4.21 Comm | 0.03099 | 0.03099 | 0.03099 | 0.0 | 1.52 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.04 Other | | 0.1053 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755645 -507.20853 -507.20853 52.63675 482.45488 94.227399 -418.77202 -507.20853 0 755700 -507.20967 -507.20967 -20.081491 -69.123562 -8.950957 17.830046 -507.20967 0 755800 -507.20969 -507.20969 -0.039028794 0.51661893 0.53496856 -1.1686739 -507.20969 0 755900 -507.20969 -507.20969 -0.00049696658 -0.12203996 0.0383822 0.082166863 -507.20969 0 756000 -507.20969 -507.20969 0.00030472069 0.00031441167 0.00030058039 0.00029917002 -507.20969 0 756100 -507.20969 -507.20969 1.603289e-08 1.1128661e-07 7.7319257e-08 -1.4050719e-07 -507.20969 0 756200 -507.20969 -507.20969 -8.9536449e-09 -1.7665513e-08 -1.5754726e-10 -9.0378746e-09 -507.20969 0 756222 -507.20969 -507.20969 7.0648753e-09 6.7233091e-09 5.5786114e-09 8.8927056e-09 -507.20969 0 Loop time of 1.51258 on 1 procs for 577 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 = -507.208525949 -507.209688483 -507.209688483 Force two-norm initial, final = 0.529829 1.11496e-11 Force max component initial, final = 0.38154 7.033e-12 Final line search alpha, max atom move = 1 7.033e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3504 | 1.3504 | 1.3504 | 0.0 | 89.28 Neigh | 0.025143 | 0.025143 | 0.025143 | 0.0 | 1.66 Comm | 0.024697 | 0.024697 | 0.024697 | 0.0 | 1.63 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.04 Other | | 0.1115 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 756222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756222 -507.29692 -507.29692 45.718037 581.97378 103.01918 -547.83885 -507.29692 0 756300 -507.29875 -507.29875 -3.6509963 15.430967 -30.859251 4.4752956 -507.29875 0 756400 -507.29879 -507.29879 -0.14108942 -0.75221704 -0.98346987 1.3124187 -507.29879 0 756500 -507.29879 -507.29879 0.60246091 2.6198196 -0.11682287 -0.69561403 -507.29879 0 756600 -507.29879 -507.29879 -0.46305497 -0.64454109 -0.51531843 -0.22930537 -507.29879 0 756700 -507.29879 -507.29879 -0.015048373 -0.019454681 -0.016513933 -0.0091765045 -507.29879 0 756800 -507.29879 -507.29879 -0.0052112617 -0.0047868502 -0.0037115776 -0.0071353573 -507.29879 0 756900 -507.29879 -507.29879 -1.7615773e-05 -5.6370127e-05 -1.8887061e-06 5.4115136e-06 -507.29879 0 757000 -507.29879 -507.29879 1.5888422e-06 1.8640153e-06 1.5106531e-06 1.3918582e-06 -507.29879 0 757100 -507.29879 -507.29879 3.9261924e-09 -1.2383446e-09 5.2933786e-09 7.7235433e-09 -507.29879 0 757106 -507.29879 -507.29879 -2.6870369e-09 4.2987839e-09 -4.2882638e-10 -1.1931068e-08 -507.29879 0 Loop time of 3.52662 on 1 procs for 884 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 = -507.296916346 -507.298787161 -507.298787161 Force two-norm initial, final = 0.661607 1.11576e-11 Force max component initial, final = 0.460172 9.4347e-12 Final line search alpha, max atom move = 1 9.4347e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2237 | 3.2237 | 3.2237 | 0.0 | 91.41 Neigh | 0.091114 | 0.091114 | 0.091114 | 0.0 | 2.58 Comm | 0.04253 | 0.04253 | 0.04253 | 0.0 | 1.21 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.03 Other | | 0.1678 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757106 -507.40055 -507.40055 7.661534 619.7049 100.84302 -697.56331 -507.40055 0 757200 -507.40335 -507.40335 2.4790135 -47.131282 28.988102 25.58022 -507.40335 0 757300 -507.40338 -507.40338 -0.99167915 -1.4371661 -0.010505847 -1.5273655 -507.40338 0 757400 -507.40338 -507.40338 0.77079997 0.59819465 0.55294124 1.161264 -507.40338 0 757500 -507.40338 -507.40338 0.0042556572 0.0051356597 0.0099841069 -0.0023527951 -507.40338 0 757600 -507.40338 -507.40338 -0.0025787401 -0.0067120594 -0.0029144303 0.0018902694 -507.40338 0 757700 -507.40338 -507.40338 2.1757966e-07 1.6142952e-06 -4.0356608e-07 -5.5799013e-07 -507.40338 0 757800 -507.40338 -507.40338 -4.1996141e-08 1.2254213e-07 -1.5565476e-07 -9.28758e-08 -507.40338 0 757900 -507.40338 -507.40338 1.6968547e-08 2.7249914e-09 2.7976152e-08 2.0204497e-08 -507.40338 0 758000 -507.40338 -507.40338 4.9546531e-09 1.0856666e-08 1.0030626e-08 -6.0233323e-09 -507.40338 0 758051 -507.40338 -507.40338 -4.1114189e-09 -6.1464763e-09 -3.3011975e-09 -2.8865828e-09 -507.40338 0 Loop time of 3.90059 on 1 procs for 945 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 = -507.400548736 -507.403378087 -507.403378087 Force two-norm initial, final = 0.772898 1.18944e-11 Force max component initial, final = 0.551467 4.85715e-12 Final line search alpha, max atom move = 1 4.85715e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5225 | 3.5225 | 3.5225 | 0.0 | 90.31 Neigh | 0.12499 | 0.12499 | 0.12499 | 0.0 | 3.20 Comm | 0.057093 | 0.057093 | 0.057093 | 0.0 | 1.46 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.03 Other | | 0.1945 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 758051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758051 -507.51765 -507.51765 -76.938765 587.62089 83.743128 -902.18032 -507.51765 0 758100 -507.52169 -507.52169 7.4191774 53.304376 -59.744922 28.698077 -507.52169 0 758200 -507.52191 -507.52191 1.7355607 3.8107758 -21.497523 22.893429 -507.52191 0 758300 -507.52191 -507.52191 -0.16871835 -1.2157699 1.2197858 -0.51017092 -507.52191 0 758400 -507.52191 -507.52191 -0.4206614 -0.087751761 -1.5600214 0.38578896 -507.52191 0 758500 -507.52191 -507.52191 0.10160443 -0.17007286 -0.061944505 0.53683064 -507.52191 0 758600 -507.52191 -507.52191 0.035205344 0.012183843 0.024370605 0.069061583 -507.52191 0 758700 -507.52191 -507.52191 0.0094218556 0.0018506339 0.020144835 0.0062700974 -507.52191 0 758800 -507.52191 -507.52191 -0.0040872033 -0.0048038753 -0.0052192482 -0.0022384864 -507.52191 0 758900 -507.52191 -507.52191 1.1988422e-07 3.5142037e-07 -1.0132869e-06 1.0215192e-06 -507.52191 0 759000 -507.52191 -507.52191 -2.3873034e-08 -2.1895888e-08 -2.2238878e-08 -2.7484335e-08 -507.52191 0 759100 -507.52191 -507.52191 -1.477984e-08 -2.502784e-08 -1.1241873e-08 -8.069808e-09 -507.52191 0 759200 -507.52191 -507.52191 6.1519544e-10 -1.1950818e-10 3.0353936e-09 -1.0702991e-09 -507.52191 0 759204 -507.52191 -507.52191 9.3587898e-10 8.2067552e-10 1.7014296e-09 2.8553185e-10 -507.52191 0 Loop time of 4.29848 on 1 procs for 1153 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 = -507.517650316 -507.521913151 -507.521913151 Force two-norm initial, final = 0.891851 2.08229e-12 Force max component initial, final = 0.713062 1.34447e-12 Final line search alpha, max atom move = 1 1.34447e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8539 | 3.8539 | 3.8539 | 0.0 | 89.66 Neigh | 0.093619 | 0.093619 | 0.093619 | 0.0 | 2.18 Comm | 0.074602 | 0.074602 | 0.074602 | 0.0 | 1.74 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 0.03 Other | | 0.2747 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 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 : 759204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759204 -507.64851 -507.64851 -204.09003 474.22632 54.322436 -1140.8188 -507.64851 0 759300 -507.65448 -507.65448 68.267579 41.492768 76.831955 86.478014 -507.65448 0 759400 -507.65453 -507.65453 1.8024581 4.1977804 -4.8947634 6.1043574 -507.65453 0 759500 -507.65453 -507.65453 -0.40190597 -0.85872644 -0.63067945 0.28368797 -507.65453 0 759600 -507.65453 -507.65453 -0.0082862637 0.11243161 -0.11968708 -0.017603316 -507.65453 0 759700 -507.65453 -507.65453 -0.00064947094 -0.00064134409 -0.0005936786 -0.00071339013 -507.65453 0 759800 -507.65453 -507.65453 -1.7696236e-06 -1.4577775e-06 -1.5431649e-06 -2.3079283e-06 -507.65453 0 759886 -507.65453 -507.65453 3.0875739e-09 1.6493681e-09 -1.0689663e-09 8.6823198e-09 -507.65453 0 Loop time of 2.51531 on 1 procs for 682 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 = -507.648513274 -507.654530477 -507.654530477 Force two-norm initial, final = 1.02279 7.96496e-12 Force max component initial, final = 0.901391 6.86068e-12 Final line search alpha, max atom move = 1 6.86068e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1306 | 2.1306 | 2.1306 | 0.0 | 84.71 Neigh | 0.16098 | 0.16098 | 0.16098 | 0.0 | 6.40 Comm | 0.033529 | 0.033529 | 0.033529 | 0.0 | 1.33 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.04 Other | | 0.1891 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759886 -507.7924 -507.7924 -242.83753 395.8581 63.396638 -1187.7673 -507.7924 0 759900 -507.79697 -507.79697 -26.177925 24.574569 -22.9419 -80.166444 -507.79697 0 760000 -507.79801 -507.79801 -7.3495752 -18.362152 -19.8361 16.149527 -507.79801 0 760100 -507.79803 -507.79803 0.38799789 -0.19724918 0.9694665 0.39177635 -507.79803 0 760200 -507.79803 -507.79803 0.005730876 -0.02368244 0.0069267599 0.033948308 -507.79803 0 760300 -507.79803 -507.79803 0.00039165037 0.0077159732 -0.0021498197 -0.0043912024 -507.79803 0 760400 -507.79803 -507.79803 -4.5382032e-07 -5.3604547e-07 -6.5682286e-07 -1.6859263e-07 -507.79803 0 760493 -507.79803 -507.79803 5.5519631e-09 5.2935233e-09 -3.6024871e-09 1.4964853e-08 -507.79803 0 Loop time of 1.88832 on 1 procs for 607 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 = -507.792400969 -507.798031527 -507.798031527 Force two-norm initial, final = 1.03609 2.1231e-11 Force max component initial, final = 0.93811 1.18209e-11 Final line search alpha, max atom move = 1 1.18209e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6188 | 1.6188 | 1.6188 | 0.0 | 85.73 Neigh | 0.078479 | 0.078479 | 0.078479 | 0.0 | 4.16 Comm | 0.071507 | 0.071507 | 0.071507 | 0.0 | 3.79 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.04 Other | | 0.1186 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 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 : 760493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760493 -507.93679 -507.93679 -174.92006 375.33597 127.83805 -1027.9342 -507.93679 0 760500 -507.93954 -507.93954 103.35868 73.131768 59.946286 176.99798 -507.93954 0 760600 -507.94058 -507.94058 5.5805076 -1.4206273 66.229243 -48.067093 -507.94058 0 760700 -507.9406 -507.9406 0.36416879 -1.2838825 1.0955282 1.2808607 -507.9406 0 760800 -507.9406 -507.9406 0.038990878 -0.2224263 0.24779724 0.091601701 -507.9406 0 760900 -507.9406 -507.9406 0.0010807669 -0.076874258 0.014921535 0.065195024 -507.9406 0 761000 -507.9406 -507.9406 -6.7493026e-05 -3.2414189e-05 -0.00030776484 0.00013769995 -507.9406 0 761100 -507.9406 -507.9406 -3.4797148e-07 -7.3791589e-06 2.672314e-06 3.6629305e-06 -507.9406 0 761200 -507.9406 -507.9406 2.1663025e-09 1.1912749e-07 -5.1777978e-08 -6.08506e-08 -507.9406 0 761300 -507.9406 -507.9406 -6.8484976e-10 -1.3568522e-09 -3.0460144e-09 2.3483173e-09 -507.9406 0 761320 -507.9406 -507.9406 -2.5002685e-09 -4.4105918e-09 -1.8470029e-09 -1.2432106e-09 -507.9406 0 Loop time of 2.11841 on 1 procs for 827 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 = -507.936788907 -507.940600423 -507.940600423 Force two-norm initial, final = 0.908067 4.17257e-12 Force max component initial, final = 0.811605 3.48105e-12 Final line search alpha, max atom move = 1 3.48105e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.893 | 1.893 | 1.893 | 0.0 | 89.36 Neigh | 0.064657 | 0.064657 | 0.064657 | 0.0 | 3.05 Comm | 0.036229 | 0.036229 | 0.036229 | 0.0 | 1.71 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.05 Other | | 0.1233 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 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 : 761320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761320 -508.06986 -508.06986 -205.36997 221.65508 155.01529 -992.78028 -508.06986 0 761400 -508.07317 -508.07317 -27.881476 11.584218 -25.044835 -70.18381 -508.07317 0 761500 -508.07324 -508.07324 0.26234669 -8.2267258 6.2504264 2.7633395 -508.07324 0 761600 -508.07324 -508.07324 1.5875441 0.85657688 2.6594675 1.246588 -508.07324 0 761700 -508.07324 -508.07324 0.0048191145 0.0059197362 0.0017820585 0.0067555487 -508.07324 0 761800 -508.07324 -508.07324 1.6582905e-05 1.6507432e-05 1.4821197e-05 1.8420087e-05 -508.07324 0 761900 -508.07324 -508.07324 -2.8188954e-07 -1.0916825e-07 -3.0672278e-07 -4.297776e-07 -508.07324 0 762000 -508.07324 -508.07324 2.1674479e-09 4.3896847e-09 6.1630354e-09 -4.0503764e-09 -508.07324 0 762007 -508.07324 -508.07324 4.2114454e-09 2.4033758e-09 3.9393526e-09 6.2916077e-09 -508.07324 0 Loop time of 2.29508 on 1 procs for 687 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 = -508.069858913 -508.073235996 -508.073235996 Force two-norm initial, final = 0.848029 6.4566e-12 Force max component initial, final = 0.783689 4.96731e-12 Final line search alpha, max atom move = 1 4.96731e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9933 | 1.9933 | 1.9933 | 0.0 | 86.85 Neigh | 0.1166 | 0.1166 | 0.1166 | 0.0 | 5.08 Comm | 0.058199 | 0.058199 | 0.058199 | 0.0 | 2.54 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.03 Other | | 0.126 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 Neighbor list builds = 88 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 : 762007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762007 -508.18926 -508.18926 -310.33231 -54.310472 158.60475 -1035.2912 -508.18926 0 762100 -508.19272 -508.19272 -6.6351498 1.143116 -10.071394 -10.977171 -508.19272 0 762200 -508.19274 -508.19274 0.32553501 -1.9300069 1.5279148 1.3786972 -508.19274 0 762300 -508.19274 -508.19274 0.61505085 0.70945448 0.39481127 0.7408868 -508.19274 0 762400 -508.19274 -508.19274 0.029582401 0.66540756 -0.11530692 -0.46135343 -508.19274 0 762479 -508.19274 -508.19274 0.014450503 -0.010606362 0.020139488 0.033818381 -508.19274 0 Loop time of 1.29356 on 1 procs for 472 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 = -508.189259425 -508.192735871 -508.192735871 Force two-norm initial, final = 0.862818 3.44815e-05 Force max component initial, final = 0.817086 2.66935e-05 Final line search alpha, max atom move = 1 2.66935e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1325 | 1.1325 | 1.1325 | 0.0 | 87.55 Neigh | 0.063966 | 0.063966 | 0.063966 | 0.0 | 4.94 Comm | 0.021762 | 0.021762 | 0.021762 | 0.0 | 1.68 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.04 Other | | 0.07474 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762479 -508.2925 -508.2925 -332.07964 -313.86126 233.73512 -916.11279 -508.2925 0 762500 -508.29474 -508.29474 -91.660868 -75.07596 -162.01919 -37.887451 -508.29474 0 762600 -508.29497 -508.29497 22.983509 50.671538 31.66471 -13.385721 -508.29497 0 762700 -508.29498 -508.29498 -0.43688618 0.22885363 0.51764037 -2.0571525 -508.29498 0 762800 -508.29498 -508.29498 -0.35377417 0.27939618 -2.0999075 0.75918885 -508.29498 0 762900 -508.29498 -508.29498 0.2497078 0.42208929 -0.35197341 0.67900753 -508.29498 0 763000 -508.29498 -508.29498 -0.077635829 -0.26870576 -0.024482669 0.060280937 -508.29498 0 763100 -508.29498 -508.29498 0.0029964531 -0.0012823734 0.0055381367 0.0047335961 -508.29498 0 763200 -508.29498 -508.29498 3.9526098e-05 -3.9491841e-05 7.2784534e-05 8.5285601e-05 -508.29498 0 763300 -508.29498 -508.29498 2.6844307e-05 3.0709459e-05 2.3376397e-05 2.6447063e-05 -508.29498 0 763400 -508.29498 -508.29498 -4.9268005e-09 -1.146296e-08 1.290887e-08 -1.6226311e-08 -508.29498 0 763415 -508.29498 -508.29498 6.3508651e-10 -4.2312952e-09 -9.1282886e-09 1.5264843e-08 -508.29498 0 Loop time of 2.88026 on 1 procs for 936 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 = -508.292495647 -508.294983168 -508.294983168 Force two-norm initial, final = 0.81243 1.78647e-11 Force max component initial, final = 0.722851 1.20454e-11 Final line search alpha, max atom move = 1 1.20454e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3663 | 2.3663 | 2.3663 | 0.0 | 82.16 Neigh | 0.28872 | 0.28872 | 0.28872 | 0.0 | 10.02 Comm | 0.060215 | 0.060215 | 0.060215 | 0.0 | 2.09 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.04 Other | | 0.1636 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 Neighbor list builds = 212 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 : 763415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763415 -508.37177 -508.37177 -261.58161 -499.36914 341.16721 -626.54289 -508.37177 0 763500 -508.37288 -508.37288 1.6382015 4.8940315 -0.82047178 0.84104468 -508.37288 0 763600 -508.37288 -508.37288 -2.5669772 -2.3147995 -2.8156904 -2.5704416 -508.37288 0 763700 -508.37288 -508.37288 1.1222183 1.6355771 1.0972498 0.6338279 -508.37288 0 763800 -508.37288 -508.37288 0.040390414 0.02257737 -0.030836975 0.12943085 -508.37288 0 763900 -508.37288 -508.37288 0.0013287383 -0.0039988822 0.025316202 -0.017331105 -508.37288 0 764000 -508.37288 -508.37288 0.00066079285 0.00041412497 0.0015691636 -9.1006198e-07 -508.37288 0 764100 -508.37288 -508.37288 6.7935328e-06 -1.0067463e-05 1.2594538e-05 1.7853523e-05 -508.37288 0 764200 -508.37288 -508.37288 -1.316049e-08 -4.0788591e-08 -1.8023754e-08 1.9330876e-08 -508.37288 0 764284 -508.37288 -508.37288 9.8410119e-10 5.3705485e-13 5.4864005e-09 -2.534634e-09 -508.37288 0 Loop time of 3.22482 on 1 procs for 869 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 = -508.371774536 -508.372883346 -508.372883346 Force two-norm initial, final = 0.699617 6.01761e-12 Force max component initial, final = 0.494259 4.32639e-12 Final line search alpha, max atom move = 1 4.32639e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9053 | 2.9053 | 2.9053 | 0.0 | 90.09 Neigh | 0.048368 | 0.048368 | 0.048368 | 0.0 | 1.50 Comm | 0.10421 | 0.10421 | 0.10421 | 0.0 | 3.23 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.03 Other | | 0.1657 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 764284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764284 -508.42038 -508.42038 -138.38472 -577.69835 428.09986 -265.55567 -508.42038 0 764300 -508.42062 -508.42062 -37.809764 -46.207797 -95.224587 28.003092 -508.42062 0 764400 -508.42066 -508.42066 5.2852195 -2.0759862 -0.4014003 18.333045 -508.42066 0 764500 -508.42066 -508.42066 1.7299113 1.2635212 -1.1690683 5.095281 -508.42066 0 764600 -508.42066 -508.42066 0.38717385 -2.6096038 2.5935346 1.1775908 -508.42066 0 764700 -508.42066 -508.42066 0.17412384 0.14885315 0.19162212 0.18189626 -508.42066 0 764800 -508.42066 -508.42066 -0.00074528179 -0.00076258542 -0.00070635792 -0.00076690203 -508.42066 0 764900 -508.42066 -508.42066 1.0419164e-06 3.9620534e-07 3.9073047e-07 2.3388135e-06 -508.42066 0 764991 -508.42066 -508.42066 -3.9564534e-09 6.9320649e-10 -1.8181004e-09 -1.0744466e-08 -508.42066 0 Loop time of 1.8848 on 1 procs for 707 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 = -508.420380008 -508.420662476 -508.420662476 Force two-norm initial, final = 0.606824 1.09156e-11 Force max component initial, final = 0.455655 8.47457e-12 Final line search alpha, max atom move = 1 8.47457e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6919 | 1.6919 | 1.6919 | 0.0 | 89.76 Neigh | 0.056278 | 0.056278 | 0.056278 | 0.0 | 2.99 Comm | 0.034303 | 0.034303 | 0.034303 | 0.0 | 1.82 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.05 Other | | 0.1013 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 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 : 764991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764991 -508.43612 -508.43612 4.0438847 -549.02725 482.66172 78.497183 -508.43612 0 765000 -508.43628 -508.43628 -40.302853 -60.628261 -4.5374368 -55.742861 -508.43628 0 765100 -508.43629 -508.43629 3.0607119 -0.45297784 0.62117357 9.0139399 -508.43629 0 765200 -508.43629 -508.43629 2.4937234 1.2750832 2.8909702 3.3151168 -508.43629 0 765300 -508.43629 -508.43629 0.104228 -0.0084700472 0.10130499 0.21984906 -508.43629 0 765400 -508.43629 -508.43629 -0.0012606429 -0.017615783 -0.0043574209 0.018191275 -508.43629 0 765500 -508.43629 -508.43629 -1.0181481e-06 -5.2895548e-06 6.1588524e-06 -3.9237419e-06 -508.43629 0 765600 -508.43629 -508.43629 -7.9572132e-09 -7.1287679e-08 7.1574561e-08 -2.4158522e-08 -508.43629 0 765700 -508.43629 -508.43629 3.9489209e-08 3.5041845e-08 3.6867531e-08 4.655825e-08 -508.43629 0 765785 -508.43629 -508.43629 -3.0114566e-10 4.6884547e-09 2.135798e-09 -7.7276897e-09 -508.43629 0 Loop time of 2.50302 on 1 procs for 794 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 = -508.436122906 -508.436292514 -508.436292514 Force two-norm initial, final = 0.580967 7.73191e-12 Force max component initial, final = 0.433007 6.09451e-12 Final line search alpha, max atom move = 1 6.09451e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3038 | 2.3038 | 2.3038 | 0.0 | 92.04 Neigh | 0.013551 | 0.013551 | 0.013551 | 0.0 | 0.54 Comm | 0.065645 | 0.065645 | 0.065645 | 0.0 | 2.62 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.04 Other | | 0.1188 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37418 ave 37418 max 37418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37418 Ave neighs/atom = 322.569 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765785 -508.42058 -508.42058 110.4272 -491.37199 510.26684 312.38675 -508.42058 0 765800 -508.42094 -508.42094 -4.1864481 31.384904 -18.294574 -25.649675 -508.42094 0 765900 -508.42097 -508.42097 -0.06977727 -0.19873327 -0.065120134 0.054521589 -508.42097 0 766000 -508.42097 -508.42097 -0.28812585 -0.15168223 -0.2362532 -0.47644213 -508.42097 0 766100 -508.42097 -508.42097 -0.015863996 0.029111243 -0.028496858 -0.048206375 -508.42097 0 766200 -508.42097 -508.42097 -1.481877e-05 1.0529006e-05 1.9316609e-05 -7.4301925e-05 -508.42097 0 766300 -508.42097 -508.42097 -1.6990647e-07 -9.3409347e-06 7.495405e-06 1.3358103e-06 -508.42097 0 766400 -508.42097 -508.42097 4.3320857e-09 6.6391801e-09 9.232722e-09 -2.8756451e-09 -508.42097 0 766451 -508.42097 -508.42097 -1.9456241e-09 -6.4558914e-10 -2.8225608e-09 -2.3687223e-09 -508.42097 0 Loop time of 1.79166 on 1 procs for 666 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 = -508.420584599 -508.420970897 -508.420970897 Force two-norm initial, final = 0.615208 3.67986e-12 Force max component initial, final = 0.402438 2.2257e-12 Final line search alpha, max atom move = 1 2.2257e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6191 | 1.6191 | 1.6191 | 0.0 | 90.37 Neigh | 0.023538 | 0.023538 | 0.023538 | 0.0 | 1.31 Comm | 0.027099 | 0.027099 | 0.027099 | 0.0 | 1.51 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.04 Other | | 0.121 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766451 -508.37647 -508.37647 151.37123 -464.29504 516.47948 401.92924 -508.37647 0 766500 -508.37693 -508.37693 -27.32337 -24.452813 -69.769203 12.251905 -508.37693 0 766600 -508.37694 -508.37694 3.1612939 -0.94645462 7.1302385 3.3000978 -508.37694 0 766700 -508.37694 -508.37694 -0.39875274 -1.9304158 2.3257059 -1.5915484 -508.37694 0 766800 -508.37694 -508.37694 -0.52793658 -0.10482926 -0.250214 -1.2287665 -508.37694 0 766900 -508.37694 -508.37694 -0.0031450382 0.00028516755 -0.015935463 0.0062151807 -508.37694 0 766957 -508.37694 -508.37694 0.00026450249 -0.0010187123 0.0042968742 -0.0024846544 -508.37694 0 Loop time of 1.93103 on 1 procs for 506 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 = -508.37646984 -508.376944739 -508.376944739 Force two-norm initial, final = 0.638404 1.30812e-05 Force max component initial, final = 0.407362 3.38856e-06 Final line search alpha, max atom move = 1 3.38856e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7058 | 1.7058 | 1.7058 | 0.0 | 88.34 Neigh | 0.044513 | 0.044513 | 0.044513 | 0.0 | 2.31 Comm | 0.04467 | 0.04467 | 0.04467 | 0.0 | 2.31 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.04 Other | | 0.1352 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37466 ave 37466 max 37466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37466 Ave neighs/atom = 322.983 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766957 -508.30717 -508.30717 160.54618 -444.44117 501.74389 424.33581 -508.30717 0 767000 -508.30762 -508.30762 -42.659459 -51.523704 -29.010912 -47.443762 -508.30762 0 767100 -508.30764 -508.30764 3.1985341 6.3093035 1.8816346 1.4046641 -508.30764 0 767200 -508.30764 -508.30764 0.76825285 2.817411 1.0117322 -1.5243847 -508.30764 0 767300 -508.30764 -508.30764 0.060208706 0.023537905 -0.90597496 1.0630632 -508.30764 0 767400 -508.30764 -508.30764 -0.1306809 -0.29403896 -0.078301355 -0.019702382 -508.30764 0 767500 -508.30764 -508.30764 -0.00046642703 0.0049165492 -0.0015652216 -0.0047506088 -508.30764 0 767600 -508.30764 -508.30764 0.00032947299 0.00043909559 -0.00037697831 0.0009263017 -508.30764 0 767700 -508.30764 -508.30764 -2.9530015e-05 -1.966159e-05 -7.8806738e-05 9.8782843e-06 -508.30764 0 767800 -508.30764 -508.30764 -1.6503822e-09 -2.6843856e-09 -4.9614305e-09 2.6946695e-09 -508.30764 0 767817 -508.30764 -508.30764 -5.3128269e-09 -1.1543841e-08 4.3657757e-10 -4.8312169e-09 -508.30764 0 Loop time of 3.34285 on 1 procs for 860 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 = -508.307165361 -508.307638664 -508.307638664 Force two-norm initial, final = 0.63105 1.15839e-11 Force max component initial, final = 0.395773 9.10886e-12 Final line search alpha, max atom move = 1 9.10886e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9644 | 2.9644 | 2.9644 | 0.0 | 88.68 Neigh | 0.055283 | 0.055283 | 0.055283 | 0.0 | 1.65 Comm | 0.067564 | 0.067564 | 0.067564 | 0.0 | 2.02 Output | 0.016307 | 0.016307 | 0.016307 | 0.0 | 0.49 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.03 Other | | 0.2381 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 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 : 767817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767817 -508.22022 -508.22022 215.29257 -334.32189 464.56313 515.63646 -508.22022 0 767900 -508.22093 -508.22093 -9.9435681 -7.4560871 -2.4482278 -19.926389 -508.22093 0 768000 -508.22094 -508.22094 -1.0464506 1.0785806 1.381159 -5.5990914 -508.22094 0 768100 -508.22094 -508.22094 -1.5094324 -1.8690223 0.1934099 -2.8526847 -508.22094 0 768200 -508.22094 -508.22094 -0.0035575791 -0.01768247 0.022863315 -0.015853582 -508.22094 0 768300 -508.22094 -508.22094 -0.00027039302 -0.00054533388 0.0002588931 -0.00052473828 -508.22094 0 768400 -508.22094 -508.22094 -7.148475e-06 -9.64316e-05 0.00011258801 -3.7601838e-05 -508.22094 0 768500 -508.22094 -508.22094 1.1154914e-08 1.0096257e-07 2.7298952e-09 -7.0227725e-08 -508.22094 0 768600 -508.22094 -508.22094 1.4764136e-09 4.4290336e-09 -2.0218081e-09 2.0220154e-09 -508.22094 0 768647 -508.22094 -508.22094 1.8680394e-09 2.9238133e-09 4.8376234e-09 -2.1573183e-09 -508.22094 0 Loop time of 2.8112 on 1 procs for 830 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 = -508.220220106 -508.22093796 -508.22093796 Force two-norm initial, final = 0.616989 4.97374e-12 Force max component initial, final = 0.406769 3.81607e-12 Final line search alpha, max atom move = 1 3.81607e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5194 | 2.5194 | 2.5194 | 0.0 | 89.62 Neigh | 0.065072 | 0.065072 | 0.065072 | 0.0 | 2.31 Comm | 0.066827 | 0.066827 | 0.066827 | 0.0 | 2.38 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.04 Other | | 0.1586 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768647 -508.13066 -508.13066 341.96245 -82.02803 405.41535 702.50002 -508.13066 0 768700 -508.13217 -508.13217 29.902056 25.316638 -20.612757 85.002287 -508.13217 0 768800 -508.13221 -508.13221 1.0447657 5.8703007 -0.80276122 -1.9332423 -508.13221 0 768900 -508.13221 -508.13221 4.1355602 5.7362045 2.721795 3.9486811 -508.13221 0 769000 -508.13221 -508.13221 -0.21689999 -0.0085697125 0.045778991 -0.68790925 -508.13221 0 769100 -508.13221 -508.13221 -0.020252824 -0.12383771 0.051063882 0.012015356 -508.13221 0 769200 -508.13221 -508.13221 0.00084062123 0.0012137016 -0.0076045468 0.0089127089 -508.13221 0 769300 -508.13221 -508.13221 0.0010272532 0.0011497175 0.00046326372 0.0014687782 -508.13221 0 769400 -508.13221 -508.13221 -1.0218186e-07 -7.1383944e-06 -5.7160282e-06 1.2547877e-05 -508.13221 0 769500 -508.13221 -508.13221 -6.4117352e-08 -2.5067968e-08 -1.0623483e-07 -6.1049262e-08 -508.13221 0 769508 -508.13221 -508.13221 -5.4207499e-09 6.515226e-09 -1.6179357e-08 -6.5981186e-09 -508.13221 0 Loop time of 2.58305 on 1 procs for 861 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 = -508.130656117 -508.13220741 -508.13220741 Force two-norm initial, final = 0.663412 1.58162e-11 Force max component initial, final = 0.554254 1.27669e-11 Final line search alpha, max atom move = 1 1.27669e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2704 | 2.2704 | 2.2704 | 0.0 | 87.90 Neigh | 0.083781 | 0.083781 | 0.083781 | 0.0 | 3.24 Comm | 0.038575 | 0.038575 | 0.038575 | 0.0 | 1.49 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.04 Other | | 0.189 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 769508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769508 -508.05542 -508.05542 354.85301 52.620766 322.47803 689.46022 -508.05542 0 769600 -508.05704 -508.05704 11.786865 17.370521 -1.7690705 19.759144 -508.05704 0 769700 -508.05705 -508.05705 0.62833544 0.43628083 0.10730485 1.3414206 -508.05705 0 769800 -508.05705 -508.05705 -0.13173281 0.41788002 -0.49549991 -0.31757855 -508.05705 0 769900 -508.05705 -508.05705 -0.039540721 -0.033547616 -0.027664075 -0.057410473 -508.05705 0 770000 -508.05705 -508.05705 0.0053686216 0.0040711708 0.0071392962 0.0048953978 -508.05705 0 770100 -508.05705 -508.05705 -2.6820244e-06 -2.4693863e-05 -3.54248e-05 5.2072589e-05 -508.05705 0 770200 -508.05705 -508.05705 -1.4371672e-06 -2.8899558e-06 6.4282128e-06 -7.8497587e-06 -508.05705 0 770300 -508.05705 -508.05705 -5.2381657e-09 -3.4236926e-10 -1.5560713e-09 -1.3816057e-08 -508.05705 0 770349 -508.05705 -508.05705 -6.4844687e-09 -9.3688037e-09 -6.2942378e-09 -3.7903648e-09 -508.05705 0 Loop time of 2.49853 on 1 procs for 841 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 = -508.055418591 -508.057046158 -508.057046158 Force two-norm initial, final = 0.624561 1.0978e-11 Force max component initial, final = 0.544098 7.39545e-12 Final line search alpha, max atom move = 1 7.39545e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2395 | 2.2395 | 2.2395 | 0.0 | 89.63 Neigh | 0.076299 | 0.076299 | 0.076299 | 0.0 | 3.05 Comm | 0.049589 | 0.049589 | 0.049589 | 0.0 | 1.98 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 0.07 Other | | 0.1311 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770349 -507.99972 -507.99972 234.22543 5.4593646 220.30071 476.91621 -507.99972 0 770400 -508.0005 -508.0005 -9.9621377 -17.319242 3.9039399 -16.471111 -508.0005 0 770500 -508.00053 -508.00053 -1.4344963 -4.2846786 -1.3030334 1.2842232 -508.00053 0 770600 -508.00053 -508.00053 3.014878 3.8322786 2.9081304 2.304225 -508.00053 0 770700 -508.00053 -508.00053 0.088447886 0.19352374 0.13691691 -0.06509699 -508.00053 0 770800 -508.00053 -508.00053 -0.003056341 0.012037764 -0.0014482887 -0.019758499 -508.00053 0 770900 -508.00053 -508.00053 -0.00031244921 -0.00019206517 -0.00079455948 4.9277013e-05 -508.00053 0 771000 -508.00053 -508.00053 -4.2757212e-06 -5.4860631e-06 -2.8779424e-06 -4.463158e-06 -508.00053 0 771100 -508.00053 -508.00053 -3.2139882e-09 2.8229124e-08 -6.4412616e-08 2.6541528e-08 -508.00053 0 771200 -508.00053 -508.00053 8.9722913e-09 9.2515047e-09 8.8301193e-09 8.8352497e-09 -508.00053 0 771213 -508.00053 -508.00053 6.7237748e-09 7.4152014e-09 4.317161e-09 8.4389621e-09 -508.00053 0 Loop time of 2.6992 on 1 procs for 864 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 = -507.999719151 -508.00053283 -508.00053283 Force two-norm initial, final = 0.430359 1.19554e-11 Force max component initial, final = 0.376467 6.66173e-12 Final line search alpha, max atom move = 1 6.66173e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4042 | 2.4042 | 2.4042 | 0.0 | 89.07 Neigh | 0.043217 | 0.043217 | 0.043217 | 0.0 | 1.60 Comm | 0.079 | 0.079 | 0.079 | 0.0 | 2.93 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.04 Other | | 0.1715 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 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 : 771213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771213 -507.96282 -507.96282 95.467457 -62.603158 112.35167 236.65386 -507.96282 0 771300 -507.96303 -507.96303 0.54435955 -0.40752087 1.4860337 0.55456587 -507.96303 0 771400 -507.96303 -507.96303 -0.78772019 -1.2737722 -0.65247276 -0.43691561 -507.96303 0 771500 -507.96303 -507.96303 0.21343828 1.1614107 -0.33215441 -0.18894145 -507.96303 0 771600 -507.96303 -507.96303 -0.1696644 -0.05288851 -0.060797622 -0.39530706 -507.96303 0 771700 -507.96303 -507.96303 0.0010470228 0.0069685859 -0.016310827 0.01248331 -507.96303 0 771800 -507.96303 -507.96303 0.0059531533 0.0016904516 0.001949269 0.014219739 -507.96303 0 771900 -507.96303 -507.96303 0.0010911541 0.0026462469 0.0002045448 0.00042267074 -507.96303 0 772000 -507.96303 -507.96303 -4.1729983e-08 -7.1094596e-07 2.4513988e-06 -1.8656428e-06 -507.96303 0 772100 -507.96303 -507.96303 -9.9722803e-09 -1.7851313e-08 -1.4079555e-08 2.0140272e-09 -507.96303 0 772179 -507.96303 -507.96303 8.5581804e-09 7.0099833e-09 1.5465564e-08 3.198994e-09 -507.96303 0 Loop time of 3.01411 on 1 procs for 966 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 = -507.962819794 -507.963028572 -507.963028572 Force two-norm initial, final = 0.219902 1.53739e-11 Force max component initial, final = 0.186845 1.22112e-11 Final line search alpha, max atom move = 1 1.22112e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7093 | 2.7093 | 2.7093 | 0.0 | 89.89 Neigh | 0.019642 | 0.019642 | 0.019642 | 0.0 | 0.65 Comm | 0.072271 | 0.072271 | 0.072271 | 0.0 | 2.40 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.04 Other | | 0.2115 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772179 -507.94424 -507.94424 -19.721967 -70.576672 0.24906471 11.161705 -507.94424 0 772200 -507.94426 -507.94426 -20.998541 -20.804796 -24.484743 -17.706085 -507.94426 0 772300 -507.94426 -507.94426 -0.56849492 0.81796913 -1.1362658 -1.3871881 -507.94426 0 772400 -507.94426 -507.94426 0.068651903 -0.048497678 -0.17009973 0.42455312 -507.94426 0 772500 -507.94426 -507.94426 0.0012645694 0.011522729 0.059147674 -0.066876695 -507.94426 0 772544 -507.94426 -507.94426 0.12396988 0.084575314 0.052485274 0.23484905 -507.94426 0 Loop time of 0.952129 on 1 procs for 365 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 = -507.944240927 -507.944258192 -507.944258192 Force two-norm initial, final = 0.0588418 0.000203614 Force max component initial, final = 0.055727 0.000185432 Final line search alpha, max atom move = 1 0.000185432 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88723 | 0.88723 | 0.88723 | 0.0 | 93.18 Neigh | 0.0079529 | 0.0079529 | 0.0079529 | 0.0 | 0.84 Comm | 0.014415 | 0.014415 | 0.014415 | 0.0 | 1.51 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.04 Other | | 0.042 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772544 -507.945 -507.945 -122.95628 -70.069137 -108.49072 -190.30897 -507.945 0 772600 -507.94523 -507.94523 5.2070545 -0.66642379 9.12637 7.1612172 -507.94523 0 772700 -507.94524 -507.94524 -2.0605741 -4.7916073 -0.49051458 -0.89960047 -507.94524 0 772800 -507.94524 -507.94524 -0.67311576 -1.2069943 -0.036098326 -0.77625462 -507.94524 0 772900 -507.94524 -507.94524 -0.17704473 0.63736449 -0.63630049 -0.53219818 -507.94524 0 773000 -507.94524 -507.94524 0.00024278326 -0.0033668022 -0.0013683228 0.0054634748 -507.94524 0 773100 -507.94524 -507.94524 1.7078483e-05 1.6563257e-05 1.585617e-05 1.8816023e-05 -507.94524 0 773200 -507.94524 -507.94524 4.63966e-08 4.2784861e-08 4.666841e-08 4.9736527e-08 -507.94524 0 773211 -507.94524 -507.94524 3.3953429e-09 1.7027623e-08 -8.7065014e-09 1.8649068e-09 -507.94524 0 Loop time of 1.82621 on 1 procs for 667 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 = -507.945001247 -507.945236052 -507.945236052 Force two-norm initial, final = 0.192632 5.22751e-11 Force max component initial, final = 0.150265 1.34437e-11 Final line search alpha, max atom move = 1 1.34437e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6633 | 1.6633 | 1.6633 | 0.0 | 91.08 Neigh | 0.025512 | 0.025512 | 0.025512 | 0.0 | 1.40 Comm | 0.036834 | 0.036834 | 0.036834 | 0.0 | 2.02 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.05 Other | | 0.09959 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773211 -507.96708 -507.96708 -217.37797 -81.801897 -210.7743 -359.55771 -507.96708 0 773300 -507.96787 -507.96787 3.5569441 7.1470163 3.0680984 0.45571773 -507.96787 0 773400 -507.96787 -507.96787 0.68523515 1.6070558 0.00234633 0.4463033 -507.96787 0 773500 -507.96787 -507.96787 0.75388721 0.50044793 1.0589126 0.70230106 -507.96787 0 773600 -507.96787 -507.96787 -0.059764317 0.3796559 -0.079599706 -0.47934915 -507.96787 0 773700 -507.96787 -507.96787 -0.010600703 -0.01118291 -0.02439796 0.0037787607 -507.96787 0 773800 -507.96787 -507.96787 0.0069556432 0.005590581 0.011689552 0.0035867966 -507.96787 0 773900 -507.96787 -507.96787 -0.00051772585 -0.00093994142 -0.00049869098 -0.00011454516 -507.96787 0 774000 -507.96787 -507.96787 5.0312358e-08 1.4419414e-07 -1.5990235e-09 8.3419635e-09 -507.96787 0 774073 -507.96787 -507.96787 5.982604e-10 4.3701108e-10 2.4479301e-09 -1.09016e-09 -507.96787 0 Loop time of 1.9611 on 1 procs for 862 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 = -507.967076307 -507.967872911 -507.967872911 Force two-norm initial, final = 0.355144 4.34625e-12 Force max component initial, final = 0.283869 1.93226e-12 Final line search alpha, max atom move = 1 1.93226e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7817 | 1.7817 | 1.7817 | 0.0 | 90.85 Neigh | 0.027054 | 0.027054 | 0.027054 | 0.0 | 1.38 Comm | 0.039712 | 0.039712 | 0.039712 | 0.0 | 2.02 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.05 Other | | 0.1115 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 774073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774073 -508.01096 -508.01096 -269.11285 -38.764565 -305.27412 -463.29985 -508.01096 0 774100 -508.01224 -508.01224 -66.954244 -84.96786 -61.124811 -54.770062 -508.01224 0 774200 -508.01234 -508.01234 -5.1229458 -2.1713552 -8.388903 -4.8085793 -508.01234 0 774300 -508.01234 -508.01234 0.23199446 -0.74507871 0.38024894 1.0608132 -508.01234 0 774400 -508.01234 -508.01234 -0.40490141 -0.096832181 0.20471857 -1.3225906 -508.01234 0 774500 -508.01234 -508.01234 0.01256727 0.012810894 0.05156017 -0.026669253 -508.01234 0 774600 -508.01234 -508.01234 0.0024080659 0.0029759903 0.0024226265 0.0018255809 -508.01234 0 774700 -508.01234 -508.01234 1.1316635e-05 7.3508699e-05 -3.1375993e-05 -8.182801e-06 -508.01234 0 774800 -508.01234 -508.01234 -5.8140301e-07 -6.110696e-07 -3.778864e-07 -7.5525303e-07 -508.01234 0 774828 -508.01234 -508.01234 -1.6073105e-08 -2.0859604e-08 -8.7553531e-09 -1.8604357e-08 -508.01234 0 Loop time of 2.23614 on 1 procs for 755 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 = -508.010962631 -508.012339996 -508.012339996 Force two-norm initial, final = 0.466151 3.06632e-11 Force max component initial, final = 0.365696 1.6461e-11 Final line search alpha, max atom move = 1 1.6461e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0213 | 2.0213 | 2.0213 | 0.0 | 90.39 Neigh | 0.084918 | 0.084918 | 0.084918 | 0.0 | 3.80 Comm | 0.033013 | 0.033013 | 0.033013 | 0.0 | 1.48 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.04 Other | | 0.0958 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774828 -508.071 -508.071 -161.42951 223.32928 -382.09991 -325.51792 -508.071 0 774900 -508.07187 -508.07187 -7.6810575 -22.296904 5.9018227 -6.648091 -508.07187 0 775000 -508.07188 -508.07188 -2.9610481 4.4184584 -2.9498303 -10.351772 -508.07188 0 775100 -508.07188 -508.07188 -2.0248652 -2.6798513 -1.3598029 -2.0349414 -508.07188 0 775200 -508.07188 -508.07188 0.0016877241 -0.033835397 0.0026328116 0.036265758 -508.07188 0 775300 -508.07188 -508.07188 0.0049609475 0.0023744937 -0.045826129 0.058334478 -508.07188 0 775400 -508.07188 -508.07188 -5.6543844e-06 0.003194425 -0.00089644398 -0.0023149441 -508.07188 0 775500 -508.07188 -508.07188 -1.4331776e-05 2.1209968e-06 -5.353309e-05 8.4167637e-06 -508.07188 0 775600 -508.07188 -508.07188 -1.5920547e-08 -1.1551883e-08 -2.4228035e-08 -1.1981723e-08 -508.07188 0 775700 -508.07188 -508.07188 3.8750227e-09 -3.0304148e-09 8.2852938e-10 1.3826954e-08 -508.07188 0 775787 -508.07188 -508.07188 3.5278709e-10 1.6074872e-09 -2.9607547e-10 -2.5305047e-10 -508.07188 0 Loop time of 2.79047 on 1 procs for 959 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 = -508.070998906 -508.071878519 -508.071878519 Force two-norm initial, final = 0.453795 1.79179e-12 Force max component initial, final = 0.301524 1.26816e-12 Final line search alpha, max atom move = 1 1.26816e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.495 | 2.495 | 2.495 | 0.0 | 89.41 Neigh | 0.064856 | 0.064856 | 0.064856 | 0.0 | 2.32 Comm | 0.049371 | 0.049371 | 0.049371 | 0.0 | 1.77 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.04 Other | | 0.1798 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775787 -508.13048 -508.13048 10.5443 537.05956 -442.8164 -62.610263 -508.13048 0 775800 -508.13075 -508.13075 -12.190612 -3.1764507 -1.7694726 -31.625911 -508.13075 0 775900 -508.13075 -508.13075 -0.60164279 -0.61195121 -0.65593803 -0.53703914 -508.13075 0 776000 -508.13075 -508.13075 0.0007884136 0.018058245 -0.0079525622 -0.0077404416 -508.13075 0 776010 -508.13075 -508.13075 -0.033612542 -0.0403349 -0.020085264 -0.040417461 -508.13075 0 Loop time of 0.992163 on 1 procs for 223 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 = -508.130481976 -508.130753941 -508.130753941 Force two-norm initial, final = 0.555975 4.82294e-05 Force max component initial, final = 0.423742 3.18903e-05 Final line search alpha, max atom move = 1 3.18903e-05 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8652 | 0.8652 | 0.8652 | 0.0 | 87.20 Neigh | 0.030839 | 0.030839 | 0.030839 | 0.0 | 3.11 Comm | 0.033703 | 0.033703 | 0.033703 | 0.0 | 3.40 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.03 Other | | 0.06198 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776010 -508.17666 -508.17666 46.315692 639.57797 -486.82965 -13.801235 -508.17666 0 776100 -508.17687 -508.17687 -0.29938444 -0.14044215 -0.24663135 -0.51107983 -508.17687 0 776200 -508.17687 -508.17687 -0.029241183 -0.094635611 -0.0089035653 0.015815628 -508.17687 0 776300 -508.17687 -508.17687 -0.023907448 -0.021807627 -0.024025138 -0.025889579 -508.17687 0 776400 -508.17687 -508.17687 -3.4336707e-05 -3.7051978e-05 -3.2853074e-05 -3.3105068e-05 -508.17687 0 776500 -508.17687 -508.17687 -1.0347582e-07 4.8830919e-08 -9.6723738e-08 -2.6253464e-07 -508.17687 0 776570 -508.17687 -508.17687 -2.4039598e-08 -4.6928528e-08 3.7809929e-09 -2.8971259e-08 -508.17687 0 Loop time of 2.00589 on 1 procs for 560 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 = -508.176656799 -508.176872396 -508.176872396 Force two-norm initial, final = 0.636317 4.54154e-11 Force max component initial, final = 0.504625 3.70157e-11 Final line search alpha, max atom move = 1 3.70157e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8244 | 1.8244 | 1.8244 | 0.0 | 90.95 Neigh | 0.017274 | 0.017274 | 0.017274 | 0.0 | 0.86 Comm | 0.03644 | 0.03644 | 0.03644 | 0.0 | 1.82 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.04 Other | | 0.1269 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776570 -508.20438 -508.20438 -5.0415265 614.56755 -513.76936 -115.92278 -508.20438 0 776600 -508.20465 -508.20465 -6.1207298 33.37896 -71.542241 19.801092 -508.20465 0 776700 -508.20466 -508.20466 6.642091 7.1266184 8.103115 4.6965395 -508.20466 0 776800 -508.20466 -508.20466 2.4403869 2.546607 3.5929709 1.1815827 -508.20466 0 776900 -508.20466 -508.20466 2.470978 2.3128699 3.1164902 1.9835738 -508.20466 0 777000 -508.20466 -508.20466 0.33736406 0.36715114 0.18727571 0.45766535 -508.20466 0 777100 -508.20466 -508.20466 0.014488042 0.028377221 0.015718782 -0.00063187579 -508.20466 0 777200 -508.20466 -508.20466 7.9232797e-05 0.001235854 -0.0001763327 -0.00082182287 -508.20466 0 777300 -508.20466 -508.20466 1.0165669e-05 1.1509512e-05 1.1464777e-05 7.5227178e-06 -508.20466 0 777400 -508.20466 -508.20466 1.9769225e-08 2.3633513e-08 4.7242022e-08 -1.1567861e-08 -508.20466 0 777456 -508.20466 -508.20466 4.0296044e-09 4.672484e-09 5.8228498e-09 1.5934796e-09 -508.20466 0 Loop time of 2.82182 on 1 procs for 886 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 = -508.204381213 -508.20466495 -508.20466495 Force two-norm initial, final = 0.641182 8.55202e-12 Force max component initial, final = 0.4849 4.5954e-12 Final line search alpha, max atom move = 1 4.5954e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4254 | 2.4254 | 2.4254 | 0.0 | 85.95 Neigh | 0.072118 | 0.072118 | 0.072118 | 0.0 | 2.56 Comm | 0.087537 | 0.087537 | 0.087537 | 0.0 | 3.10 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.04 Other | | 0.2355 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37270 ave 37270 max 37270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37270 Ave neighs/atom = 321.293 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 : 777456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777456 -508.21154 -508.21154 -55.161344 559.35176 -522.16052 -202.67527 -508.21154 0 777500 -508.21184 -508.21184 15.356796 7.6653793 -12.030506 50.435516 -508.21184 0 777600 -508.21186 -508.21186 2.5576149 0.12849597 3.2345013 4.3098475 -508.21186 0 777700 -508.21186 -508.21186 -0.23903341 -0.64575753 0.24763271 -0.31897542 -508.21186 0 777800 -508.21186 -508.21186 -0.45810302 -0.65199919 -0.44829359 -0.27401629 -508.21186 0 777900 -508.21186 -508.21186 -0.019827349 -0.014996229 -0.02446266 -0.020023157 -508.21186 0 777931 -508.21186 -508.21186 0.0022914192 0.0041591509 0.0025525507 0.00016255592 -508.21186 0 Loop time of 1.35536 on 1 procs for 475 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 = -508.211539815 -508.211859819 -508.211859819 Force two-norm initial, final = 0.626996 1.29613e-05 Force max component initial, final = 0.441322 3.31642e-06 Final line search alpha, max atom move = 1 3.31642e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2205 | 1.2205 | 1.2205 | 0.0 | 90.05 Neigh | 0.028489 | 0.028489 | 0.028489 | 0.0 | 2.10 Comm | 0.035701 | 0.035701 | 0.035701 | 0.0 | 2.63 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.04 Other | | 0.06999 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37230 ave 37230 max 37230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37230 Ave neighs/atom = 320.948 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 : 777931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777931 -508.19654 -508.19654 -54.991526 512.02215 -511.01925 -165.97748 -508.19654 0 778000 -508.19672 -508.19672 -0.25435055 3.1824683 -4.523646 0.578126 -508.19672 0 778100 -508.19672 -508.19672 -1.218428 -2.32632 -0.24466979 -1.0842941 -508.19672 0 778200 -508.19672 -508.19672 0.016455861 -0.14403312 -0.12974857 0.32314927 -508.19672 0 778300 -508.19672 -508.19672 0.00086000176 -0.0066555798 0.010362268 -0.0011266827 -508.19672 0 778400 -508.19672 -508.19672 7.9258827e-07 1.0424149e-05 -1.0075015e-05 2.0286309e-06 -508.19672 0 778500 -508.19672 -508.19672 4.9495136e-08 2.7591727e-08 1.5525002e-07 -3.4356343e-08 -508.19672 0 778600 -508.19672 -508.19672 -1.5095364e-08 -1.7657245e-08 -9.6310564e-09 -1.7997789e-08 -508.19672 0 778633 -508.19672 -508.19672 2.0597872e-09 1.020536e-09 1.0812698e-09 4.0775556e-09 -508.19672 0 Loop time of 2.09873 on 1 procs for 702 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 = -508.196540808 -508.196721868 -508.196721868 Force two-norm initial, final = 0.58612 6.23506e-12 Force max component initial, final = 0.403951 3.217e-12 Final line search alpha, max atom move = 1 3.217e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9272 | 1.9272 | 1.9272 | 0.0 | 91.83 Neigh | 0.026963 | 0.026963 | 0.026963 | 0.0 | 1.28 Comm | 0.031536 | 0.031536 | 0.031536 | 0.0 | 1.50 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.05 Other | | 0.1119 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37070 ave 37070 max 37070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37070 Ave neighs/atom = 319.569 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 : 778633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778633 -508.15747 -508.15747 -9.345521 435.66079 -473.30806 9.610705 -508.15747 0 778700 -508.15764 -508.15764 -0.96834506 -0.48989154 1.8599895 -4.2751332 -508.15764 0 778800 -508.15764 -508.15764 -0.31589946 -0.10133517 -0.28085937 -0.56550386 -508.15764 0 778900 -508.15764 -508.15764 -0.099250135 -0.22638582 -0.13467378 0.063309191 -508.15764 0 778930 -508.15764 -508.15764 -0.012942336 -0.01770377 -0.020542954 -0.00058028275 -508.15764 0 Loop time of 0.872455 on 1 procs for 297 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 = -508.157468809 -508.157644391 -508.157644391 Force two-norm initial, final = 0.510103 3.167e-05 Force max component initial, final = 0.373387 1.621e-05 Final line search alpha, max atom move = 1 1.621e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77272 | 0.77272 | 0.77272 | 0.0 | 88.57 Neigh | 0.011842 | 0.011842 | 0.011842 | 0.0 | 1.36 Comm | 0.027019 | 0.027019 | 0.027019 | 0.0 | 3.10 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.05 Other | | 0.06039 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37082 ave 37082 max 37082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37082 Ave neighs/atom = 319.672 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778930 -508.09424 -508.09424 58.265891 291.1182 -401.69928 285.37875 -508.09424 0 779000 -508.09503 -508.09503 -4.7886333 4.6775963 -3.901797 -15.141699 -508.09503 0 779100 -508.09505 -508.09505 -0.29897364 -5.1652308 -2.7431583 7.0114681 -508.09505 0 779200 -508.09505 -508.09505 0.32066541 -1.7400837 -0.26607057 2.9681505 -508.09505 0 779300 -508.09505 -508.09505 -3.5519156 -3.5207858 -3.7936449 -3.341316 -508.09505 0 779400 -508.09505 -508.09505 0.017764779 0.025815671 0.018500311 0.0089783548 -508.09505 0 779500 -508.09505 -508.09505 -3.9797763e-05 -9.5470946e-06 -0.000231806 0.00012195981 -508.09505 0 779600 -508.09505 -508.09505 -2.1174053e-06 -1.7018658e-05 3.4074489e-05 -2.3408047e-05 -508.09505 0 779700 -508.09505 -508.09505 -1.0603368e-08 -2.3488906e-08 -6.8347862e-09 -1.4864134e-09 -508.09505 0 779800 -508.09505 -508.09505 -2.7771153e-09 3.2481902e-09 1.0051361e-08 -2.1630897e-08 -508.09505 0 779804 -508.09505 -508.09505 -2.6928599e-09 -3.9533286e-09 6.0669342e-11 -4.1859204e-09 -508.09505 0 Loop time of 2.48402 on 1 procs for 874 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 = -508.094240062 -508.095050698 -508.095050698 Force two-norm initial, final = 0.469287 5.78168e-12 Force max component initial, final = 0.316898 3.30208e-12 Final line search alpha, max atom move = 1 3.30208e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2096 | 2.2096 | 2.2096 | 0.0 | 88.95 Neigh | 0.085295 | 0.085295 | 0.085295 | 0.0 | 3.43 Comm | 0.060152 | 0.060152 | 0.060152 | 0.0 | 2.42 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.05 Other | | 0.1276 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37114 ave 37114 max 37114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37114 Ave neighs/atom = 319.948 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779804 -508.01043 -508.01043 131.24315 108.47069 -303.60649 588.86525 -508.01043 0 779900 -508.01256 -508.01256 -23.426018 -38.660072 2.808 -34.425982 -508.01256 0 780000 -508.01257 -508.01257 -0.013950435 0.046476323 -0.63074431 0.54241668 -508.01257 0 780100 -508.01257 -508.01257 -0.073565572 -0.018028921 -0.031387896 -0.1712799 -508.01257 0 780200 -508.01257 -508.01257 0.00027965838 0.00032599093 0.00039670543 0.00011627879 -508.01257 0 780300 -508.01257 -508.01257 9.5444894e-08 -3.5981473e-07 1.2122735e-06 -5.6612411e-07 -508.01257 0 780398 -508.01257 -508.01257 1.4272197e-08 2.4964201e-08 5.4505752e-10 1.7307333e-08 -508.01257 0 Loop time of 1.43698 on 1 procs for 594 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 = -508.010430879 -508.012572364 -508.012572364 Force two-norm initial, final = 0.56635 2.50764e-11 Force max component initial, final = 0.464596 1.96994e-11 Final line search alpha, max atom move = 1 1.96994e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2409 | 1.2409 | 1.2409 | 0.0 | 86.35 Neigh | 0.059797 | 0.059797 | 0.059797 | 0.0 | 4.16 Comm | 0.046563 | 0.046563 | 0.046563 | 0.0 | 3.24 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.06 Other | | 0.08881 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 Neighbor list builds = 69 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 : 780398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780398 -507.91202 -507.91202 158.65196 -83.456483 -226.81392 786.22629 -507.91202 0 780400 -507.91218 -507.91218 153.60832 227.06494 262.37734 -28.617317 -507.91218 0 780500 -507.91514 -507.91514 -8.127813 -7.9425411 -7.9704899 -8.470408 -507.91514 0 780600 -507.91514 -507.91514 0.94660254 -1.1073091 2.9003358 1.0467809 -507.91514 0 780700 -507.91514 -507.91514 1.0215701 0.68653755 1.4419842 0.93618855 -507.91514 0 780800 -507.91514 -507.91514 0.063323254 -0.21850055 0.091146998 0.31732331 -507.91514 0 780900 -507.91514 -507.91514 -8.9352923e-05 -0.00013961252 -6.7196846e-05 -6.1249401e-05 -507.91514 0 781000 -507.91514 -507.91514 -8.0859614e-07 6.1983986e-06 1.0875531e-06 -9.7117401e-06 -507.91514 0 781100 -507.91514 -507.91514 3.4578635e-09 1.0848173e-09 8.5329946e-09 7.5577864e-10 -507.91514 0 781144 -507.91514 -507.91514 -9.0884059e-10 7.0642657e-10 -5.5798485e-09 2.1469001e-09 -507.91514 0 Loop time of 2.4799 on 1 procs for 746 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 = -507.912020468 -507.91514337 -507.91514337 Force two-norm initial, final = 0.691956 5.75769e-12 Force max component initial, final = 0.620428 4.40443e-12 Final line search alpha, max atom move = 1 4.40443e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.174 | 2.174 | 2.174 | 0.0 | 87.67 Neigh | 0.042186 | 0.042186 | 0.042186 | 0.0 | 1.70 Comm | 0.097454 | 0.097454 | 0.097454 | 0.0 | 3.93 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.04 Other | | 0.165 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781144 -507.80193 -507.80193 119.9831 -268.69095 -207.40493 836.04516 -507.80193 0 781200 -507.8051 -507.8051 6.6222376 0.11925802 7.5271218 12.220333 -507.8051 0 781300 -507.80514 -507.80514 -9.1410667 -11.639211 -13.757486 -2.0265026 -507.80514 0 781400 -507.80514 -507.80514 -1.2856048 -2.2243604 -0.53969968 -1.0927543 -507.80514 0 781500 -507.80514 -507.80514 -0.054492941 -1.4312195 0.9996078 0.26813287 -507.80514 0 781600 -507.80514 -507.80514 -3.4044137e-05 -0.0012159847 -4.3158844e-05 0.0011570111 -507.80514 0 781700 -507.80514 -507.80514 -1.4648895e-05 -1.1151949e-05 -5.8770325e-07 -3.2207032e-05 -507.80514 0 781800 -507.80514 -507.80514 -8.7095331e-09 3.81679e-07 -2.6230874e-07 -1.4549886e-07 -507.80514 0 781803 -507.80514 -507.80514 -3.8825453e-08 -1.4812605e-08 4.0019088e-08 -1.4168284e-07 -507.80514 0 Loop time of 1.57176 on 1 procs for 659 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 = -507.801931915 -507.805141995 -507.805141995 Force two-norm initial, final = 0.75234 1.30196e-10 Force max component initial, final = 0.659897 1.11814e-10 Final line search alpha, max atom move = 1 1.11814e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3736 | 1.3736 | 1.3736 | 0.0 | 87.39 Neigh | 0.040057 | 0.040057 | 0.040057 | 0.0 | 2.55 Comm | 0.028723 | 0.028723 | 0.028723 | 0.0 | 1.83 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.05 Other | | 0.1284 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781803 -507.68233 -507.68233 133.48184 -364.39383 -160.71811 925.55746 -507.68233 0 781900 -507.68627 -507.68627 -3.3032477 -3.6787646 -3.6424641 -2.5885143 -507.68627 0 782000 -507.68628 -507.68628 -0.27825998 -0.23402245 0.65397689 -1.2547344 -507.68628 0 782100 -507.68628 -507.68628 -0.38082524 -0.12323653 0.34863647 -1.3678757 -507.68628 0 782200 -507.68628 -507.68628 0.17458189 0.078666716 0.096017299 0.34906166 -507.68628 0 782300 -507.68628 -507.68628 0.0046588743 0.011466135 -0.0080692197 0.010579708 -507.68628 0 782336 -507.68628 -507.68628 -0.0013656856 0.00098538847 0.0027164735 -0.0077989188 -507.68628 0 Loop time of 2.25522 on 1 procs for 533 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 = -507.682330441 -507.686280128 -507.686280128 Force two-norm initial, final = 0.837769 6.59118e-06 Force max component initial, final = 0.730708 6.15626e-06 Final line search alpha, max atom move = 1 6.15626e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.866 | 1.866 | 1.866 | 0.0 | 82.74 Neigh | 0.094048 | 0.094048 | 0.094048 | 0.0 | 4.17 Comm | 0.05622 | 0.05622 | 0.05622 | 0.0 | 2.49 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.012903 | 0.012903 | 0.012903 | 0.0 | 0.57 Other | | 0.226 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 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 : 782336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782336 -507.56245 -507.56245 188.35215 -398.61014 -95.68429 1059.3509 -507.56245 0 782400 -507.56782 -507.56782 13.998809 44.038768 25.910846 -27.953185 -507.56782 0 782500 -507.56798 -507.56798 -23.97373 -33.681449 -34.211398 -4.028344 -507.56798 0 782600 -507.56799 -507.56799 2.9233577 3.007516 0.77206473 4.9904924 -507.56799 0 782700 -507.56799 -507.56799 -0.048962107 -0.061664833 0.33391221 -0.4191337 -507.56799 0 782800 -507.56799 -507.56799 -0.0012720737 0.022591635 -0.0026434822 -0.023764374 -507.56799 0 782900 -507.56799 -507.56799 -0.036508961 -0.027245538 -0.062501061 -0.019780285 -507.56799 0 783000 -507.56799 -507.56799 0.0045815727 0.012524145 -0.035326534 0.036547107 -507.56799 0 783100 -507.56799 -507.56799 2.9370819e-05 0.00016777497 -9.7837511e-05 1.8174993e-05 -507.56799 0 783200 -507.56799 -507.56799 -5.6942895e-09 -2.7872602e-11 -1.2603281e-08 -4.451715e-09 -507.56799 0 783276 -507.56799 -507.56799 2.9618544e-08 6.6842537e-08 -7.0739052e-09 2.9087e-08 -507.56799 0 Loop time of 2.56238 on 1 procs for 940 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 = -507.562452873 -507.567986959 -507.567986959 Force two-norm initial, final = 0.947169 5.89783e-11 Force max component initial, final = 0.836562 5.28144e-11 Final line search alpha, max atom move = 1 5.28144e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1547 | 2.1547 | 2.1547 | 0.0 | 84.09 Neigh | 0.203 | 0.203 | 0.203 | 0.0 | 7.92 Comm | 0.071832 | 0.071832 | 0.071832 | 0.0 | 2.80 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.04 Other | | 0.1315 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 234 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783276 -507.54416 -507.54416 -32.551262 39.992835 -271.87419 134.22757 -507.54416 0 783300 -507.54425 -507.54425 -31.653843 -44.149143 13.624402 -64.436788 -507.54425 0 783400 -507.54426 -507.54426 0.051617885 -0.27153773 -0.1487906 0.57518199 -507.54426 0 783500 -507.54426 -507.54426 -0.086828244 -0.054358622 -0.077163119 -0.12896299 -507.54426 0 783600 -507.54426 -507.54426 0.03550088 0.01038415 0.0018778552 0.094240635 -507.54426 0 783700 -507.54426 -507.54426 -0.0017338961 -0.00071304573 -0.0012445603 -0.0032440823 -507.54426 0 783800 -507.54426 -507.54426 -3.5635862e-08 -4.0855504e-07 1.3739192e-07 1.6425553e-07 -507.54426 0 783900 -507.54426 -507.54426 -1.1374926e-07 -1.8485252e-07 1.4025047e-08 -1.7042031e-07 -507.54426 0 783957 -507.54426 -507.54426 8.6530462e-10 9.8285603e-09 -6.7881695e-09 -4.4447697e-10 -507.54426 0 Loop time of 2.16128 on 1 procs for 681 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 = -507.544157289 -507.544261071 -507.544261071 Force two-norm initial, final = 0.24469 1.04641e-11 Force max component initial, final = 0.21478 7.76433e-12 Final line search alpha, max atom move = 1 7.76433e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9637 | 1.9637 | 1.9637 | 0.0 | 90.86 Neigh | 0.0098908 | 0.0098908 | 0.0098908 | 0.0 | 0.46 Comm | 0.031319 | 0.031319 | 0.031319 | 0.0 | 1.45 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.04 Other | | 0.1554 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783957 -507.42719 -507.42719 113.39616 -522.25708 -110.01569 972.46124 -507.42719 0 784000 -507.43213 -507.43213 -51.214907 -48.994365 -86.015546 -18.634811 -507.43213 0 784100 -507.43234 -507.43234 -1.2377911 -11.074376 -2.380955 9.7419576 -507.43234 0 784200 -507.43234 -507.43234 -2.0789961 -2.7016425 -1.5579016 -1.9774442 -507.43234 0 784300 -507.43234 -507.43234 0.41904286 0.19748925 0.39675418 0.66288513 -507.43234 0 784400 -507.43234 -507.43234 -0.0061435057 -0.011634337 -0.0012370099 -0.0055591701 -507.43234 0 784500 -507.43234 -507.43234 -7.2718951e-07 4.8618019e-06 -1.0438534e-06 -5.9995171e-06 -507.43234 0 784600 -507.43234 -507.43234 -1.8001589e-08 7.6631728e-09 -5.0648351e-08 -1.1019588e-08 -507.43234 0 784700 -507.43234 -507.43234 6.6146304e-08 7.3342404e-08 7.7361987e-08 4.7734521e-08 -507.43234 0 784771 -507.43234 -507.43234 -1.0901408e-10 -9.4475127e-12 1.2032716e-09 -1.5208664e-09 -507.43234 0 Loop time of 2.39534 on 1 procs for 814 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 = -507.427190819 -507.432344784 -507.432344784 Force two-norm initial, final = 0.926073 2.33989e-12 Force max component initial, final = 0.768258 1.20143e-12 Final line search alpha, max atom move = 1 1.20143e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1351 | 2.1351 | 2.1351 | 0.0 | 89.14 Neigh | 0.029819 | 0.029819 | 0.029819 | 0.0 | 1.24 Comm | 0.045614 | 0.045614 | 0.045614 | 0.0 | 1.90 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.04 Other | | 0.1835 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784771 -507.32682 -507.32682 8.6414413 -617.86681 -120.2661 764.05723 -507.32682 0 784800 -507.33023 -507.33023 154.52333 55.314733 217.02364 191.23161 -507.33023 0 784900 -507.3304 -507.3304 1.364835 2.3385632 -2.2061157 3.9620576 -507.3304 0 785000 -507.3304 -507.3304 -0.002373292 0.33596135 -0.85850733 0.5154261 -507.3304 0 785100 -507.3304 -507.3304 0.43132934 0.25026039 0.13489439 0.90883326 -507.3304 0 785200 -507.3304 -507.3304 0.0018774455 0.0039530141 0.0076565705 -0.005977248 -507.3304 0 785300 -507.3304 -507.3304 0.0003725046 -0.0012460239 0.001289535 0.0010740027 -507.3304 0 785400 -507.3304 -507.3304 1.5695234e-06 6.7560412e-07 4.1871423e-06 -1.5417611e-07 -507.3304 0 785500 -507.3304 -507.3304 -1.1294996e-07 -1.0662812e-07 -1.3475055e-07 -9.7471212e-08 -507.3304 0 785600 -507.3304 -507.3304 4.4117206e-09 1.2805835e-09 7.6392145e-09 4.3153639e-09 -507.3304 0 785645 -507.3304 -507.3304 3.0053665e-09 -5.4979614e-10 3.9354707e-09 5.6304248e-09 -507.3304 0 Loop time of 2.21536 on 1 procs for 874 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 = -507.326815237 -507.330403876 -507.330403876 Force two-norm initial, final = 0.822872 6.64102e-12 Force max component initial, final = 0.603834 4.44941e-12 Final line search alpha, max atom move = 1 4.44941e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9965 | 1.9965 | 1.9965 | 0.0 | 90.12 Neigh | 0.029316 | 0.029316 | 0.029316 | 0.0 | 1.32 Comm | 0.052216 | 0.052216 | 0.052216 | 0.0 | 2.36 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.05 Other | | 0.136 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785645 -507.2373 -507.2373 -64.023224 -640.11396 -134.15302 582.19731 -507.2373 0 785700 -507.2396 -507.2396 3.8671584 -0.94643548 18.828437 -6.2805267 -507.2396 0 785800 -507.23966 -507.23966 0.34887651 0.83997624 -3.1859633 3.3926166 -507.23966 0 785900 -507.23967 -507.23967 -0.67186141 -0.15968004 -0.83831417 -1.01759 -507.23967 0 786000 -507.23967 -507.23967 0.0081767714 -0.10452206 0.14649048 -0.017438105 -507.23967 0 786100 -507.23967 -507.23967 0.075413495 0.12539308 0.53547582 -0.43462842 -507.23967 0 786200 -507.23967 -507.23967 0.0037339694 0.0075220962 -0.0050391367 0.0087189487 -507.23967 0 786300 -507.23967 -507.23967 0.0023641621 0.0022961248 0.0018939847 0.0029023769 -507.23967 0 786400 -507.23967 -507.23967 -1.9144089e-06 0.0020093231 -0.0019596798 -5.5386481e-05 -507.23967 0 786500 -507.23967 -507.23967 -5.1322608e-08 4.3309885e-08 -1.9676472e-07 -5.1299112e-10 -507.23967 0 786580 -507.23967 -507.23967 7.252039e-09 1.9449499e-08 -1.8087822e-09 4.1153997e-09 -507.23967 0 Loop time of 3.13649 on 1 procs for 935 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 = -507.237295235 -507.239665705 -507.239665705 Force two-norm initial, final = 0.723638 2.34025e-11 Force max component initial, final = 0.506019 1.5381e-11 Final line search alpha, max atom move = 1 1.5381e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7707 | 2.7707 | 2.7707 | 0.0 | 88.34 Neigh | 0.050085 | 0.050085 | 0.050085 | 0.0 | 1.60 Comm | 0.088741 | 0.088741 | 0.088741 | 0.0 | 2.83 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.04 Other | | 0.2255 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 786580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786580 -507.16072 -507.16072 -95.669244 -581.63629 -143.76324 438.3918 -507.16072 0 786600 -507.16205 -507.16205 -17.994704 -30.06258 -29.012723 5.0911902 -507.16205 0 786700 -507.16221 -507.16221 0.89237369 0.23508772 2.1889483 0.25308509 -507.16221 0 786800 -507.16221 -507.16221 0.11978859 0.18379961 0.016108893 0.15945728 -507.16221 0 786900 -507.16221 -507.16221 -0.053014986 -0.080858687 0.062524272 -0.14071054 -507.16221 0 787000 -507.16221 -507.16221 0.0026012619 0.0013724127 0.00024502754 0.0061863456 -507.16221 0 787100 -507.16221 -507.16221 -1.0106131e-06 -1.1097454e-06 -1.117557e-06 -8.0453692e-07 -507.16221 0 787200 -507.16221 -507.16221 4.1237597e-09 3.8441133e-09 -4.2724121e-09 1.2799578e-08 -507.16221 0 787300 -507.16221 -507.16221 -3.729235e-10 4.7746534e-10 -1.5859609e-09 -1.0274933e-11 -507.16221 0 787362 -507.16221 -507.16221 -8.2630615e-11 9.8618134e-10 -1.5848323e-09 3.5075908e-10 -507.16221 0 Loop time of 2.70444 on 1 procs for 782 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 = -507.160717389 -507.162213239 -507.162213239 Force two-norm initial, final = 0.611006 1.90602e-12 Force max component initial, final = 0.459882 1.25315e-12 Final line search alpha, max atom move = 1 1.25315e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3687 | 2.3687 | 2.3687 | 0.0 | 87.58 Neigh | 0.091541 | 0.091541 | 0.091541 | 0.0 | 3.38 Comm | 0.067282 | 0.067282 | 0.067282 | 0.0 | 2.49 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.04 Other | | 0.1757 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 787362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787362 -507.09954 -507.09954 -80.943138 -441.17225 -135.19209 333.53493 -507.09954 0 787400 -507.1004 -507.1004 -7.7354253 28.917891 -19.46573 -32.658437 -507.1004 0 787500 -507.10044 -507.10044 0.45390314 1.5266099 0.76393812 -0.92883858 -507.10044 0 787600 -507.10044 -507.10044 -0.58650543 0.11039451 -1.25546 -0.61445084 -507.10044 0 787700 -507.10044 -507.10044 -0.00030475113 0.04441889 -0.019658812 -0.025674331 -507.10044 0 787800 -507.10044 -507.10044 1.0529716e-05 -6.3055744e-07 3.1575118e-05 6.4458742e-07 -507.10044 0 787900 -507.10044 -507.10044 5.1229522e-09 1.2365957e-07 3.1102845e-08 -1.3939356e-07 -507.10044 0 788000 -507.10044 -507.10044 1.7656889e-09 -1.1433188e-08 -8.9640335e-10 1.7626658e-08 -507.10044 0 788036 -507.10044 -507.10044 2.1793246e-09 1.318356e-09 2.2734771e-09 2.9461407e-09 -507.10044 0 Loop time of 1.5734 on 1 procs for 674 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 = -507.099538449 -507.100442027 -507.100442027 Force two-norm initial, final = 0.469229 3.65019e-12 Force max component initial, final = 0.348871 2.32963e-12 Final line search alpha, max atom move = 1 2.32963e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4139 | 1.4139 | 1.4139 | 0.0 | 89.86 Neigh | 0.045413 | 0.045413 | 0.045413 | 0.0 | 2.89 Comm | 0.029199 | 0.029199 | 0.029199 | 0.0 | 1.86 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.05 Other | | 0.08374 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788036 -507.05594 -507.05594 -38.874634 -251.97525 -115.23574 250.58708 -507.05594 0 788100 -507.05642 -507.05642 -6.6178189 -7.2430192 -3.1230723 -9.4873651 -507.05642 0 788200 -507.05643 -507.05643 0.17944409 1.7240772 1.9541222 -3.1398672 -507.05643 0 788300 -507.05643 -507.05643 0.51236941 0.49040956 -0.80711913 1.8538178 -507.05643 0 788400 -507.05643 -507.05643 0.26070769 -0.9577481 -0.84384398 2.5837151 -507.05643 0 788500 -507.05643 -507.05643 0.00045492253 0.0024391591 -0.0013053693 0.00023097772 -507.05643 0 788600 -507.05643 -507.05643 5.5854541e-05 -1.6103143e-05 0.00012479355 5.8873213e-05 -507.05643 0 788700 -507.05643 -507.05643 4.0339233e-06 4.0619341e-06 3.4136014e-06 4.6262344e-06 -507.05643 0 788800 -507.05643 -507.05643 8.3934574e-09 -3.3992794e-08 1.3994574e-09 5.7773709e-08 -507.05643 0 788895 -507.05643 -507.05643 1.2078914e-09 1.4390162e-09 1.5816542e-09 6.0300393e-10 -507.05643 0 Loop time of 2.59513 on 1 procs for 859 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 = -507.055942888 -507.056433542 -507.056433542 Force two-norm initial, final = 0.310815 2.33933e-12 Force max component initial, final = 0.199281 1.25099e-12 Final line search alpha, max atom move = 1 1.25099e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3567 | 2.3567 | 2.3567 | 0.0 | 90.81 Neigh | 0.037836 | 0.037836 | 0.037836 | 0.0 | 1.46 Comm | 0.048513 | 0.048513 | 0.048513 | 0.0 | 1.87 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.04 Other | | 0.1509 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788895 -507.03097 -507.03097 -5.4166945 -89.403989 -89.898299 163.0522 -507.03097 0 788900 -507.0311 -507.0311 18.208168 17.16815 14.072851 23.383501 -507.0311 0 789000 -507.03115 -507.03115 2.0955567 3.4033187 1.2852157 1.5981356 -507.03115 0 789100 -507.03115 -507.03115 0.0076081162 -0.0017068916 0.01657722 0.0079540204 -507.03115 0 789200 -507.03115 -507.03115 0.0058978 -0.001594174 0.011184981 0.0081025934 -507.03115 0 789300 -507.03115 -507.03115 5.5412255e-05 -0.00011965163 0.00022594859 5.9939808e-05 -507.03115 0 789321 -507.03115 -507.03115 -8.619291e-06 -7.1293981e-06 -6.7123114e-06 -1.2016164e-05 -507.03115 0 Loop time of 1.2161 on 1 procs for 426 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 = -507.030966795 -507.031154365 -507.031154365 Force two-norm initial, final = 0.173453 1.34684e-08 Force max component initial, final = 0.128968 9.50432e-09 Final line search alpha, max atom move = 1 9.50432e-09 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1033 | 1.1033 | 1.1033 | 0.0 | 90.72 Neigh | 0.041779 | 0.041779 | 0.041779 | 0.0 | 3.44 Comm | 0.017596 | 0.017596 | 0.017596 | 0.0 | 1.45 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.04 Other | | 0.05279 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789321 -507.02391 -507.02391 6.1490097 11.242123 -52.334412 59.539319 -507.02391 0 789400 -507.02393 -507.02393 1.4145519 3.0715477 -0.87073537 2.0428433 -507.02393 0 789500 -507.02393 -507.02393 0.073183012 0.0015210207 0.10054682 0.1174812 -507.02393 0 789600 -507.02393 -507.02393 0.027659995 -0.02065641 0.037089168 0.066547226 -507.02393 0 789700 -507.02393 -507.02393 0.085378587 0.075918398 0.10653807 0.073679289 -507.02393 0 789800 -507.02393 -507.02393 -0.0003508935 -0.00030017345 -0.00030672306 -0.00044578399 -507.02393 0 789900 -507.02393 -507.02393 -6.6107525e-08 4.4649347e-07 -7.8952929e-07 1.4471324e-07 -507.02393 0 790000 -507.02393 -507.02393 3.7993471e-09 4.823348e-09 5.7716533e-10 5.9975279e-09 -507.02393 0 Loop time of 2.00496 on 1 procs for 679 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 = -507.023911135 -507.023931869 -507.023931869 Force two-norm initial, final = 0.06595 7.38373e-12 Force max component initial, final = 0.0470971 4.74421e-12 Final line search alpha, max atom move = 1 4.74421e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8374 | 1.8374 | 1.8374 | 0.0 | 91.64 Neigh | 0.0048263 | 0.0048263 | 0.0048263 | 0.0 | 0.24 Comm | 0.028274 | 0.028274 | 0.028274 | 0.0 | 1.41 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.04 Other | | 0.1335 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 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 : 790000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790000 -507.03456 -507.03456 19.079465 116.1159 -8.8189107 -50.05859 -507.03456 0 790100 -507.0346 -507.0346 -1.5219543 -0.12068153 -2.9464052 -1.4987763 -507.0346 0 790200 -507.0346 -507.0346 -0.027210075 -0.036695599 -0.016575004 -0.028359623 -507.0346 0 790300 -507.0346 -507.0346 0.00014089149 0.0007765036 0.0064184512 -0.0067722803 -507.0346 0 790400 -507.0346 -507.0346 6.7228509e-06 -0.00016990214 0.00016317324 2.6897449e-05 -507.0346 0 790500 -507.0346 -507.0346 -1.1196719e-09 -5.5375138e-09 -2.5102596e-08 2.7281094e-08 -507.0346 0 790543 -507.0346 -507.0346 6.4982653e-09 9.0813347e-09 8.6249399e-09 1.7885212e-09 -507.0346 0 Loop time of 2.23449 on 1 procs for 543 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 = -507.034561347 -507.034599078 -507.034599078 Force two-norm initial, final = 0.103977 1.05365e-11 Force max component initial, final = 0.0918536 7.18339e-12 Final line search alpha, max atom move = 1 7.18339e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0291 | 2.0291 | 2.0291 | 0.0 | 90.81 Neigh | 0.0090113 | 0.0090113 | 0.0090113 | 0.0 | 0.40 Comm | 0.058914 | 0.058914 | 0.058914 | 0.0 | 2.64 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.03 Other | | 0.1367 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790543 -507.06478 -507.06478 15.765359 204.82291 25.040772 -182.5676 -507.06478 0 790600 -507.06503 -507.06503 6.2445754 -2.0357047 17.034638 3.7347924 -507.06503 0 790700 -507.06504 -507.06504 0.15066861 1.0055649 -1.225544 0.67198496 -507.06504 0 790800 -507.06504 -507.06504 -0.053358836 -0.11381141 0.021809068 -0.068074168 -507.06504 0 790900 -507.06504 -507.06504 0.00022423218 0.00041583524 0.0014809675 -0.0012241062 -507.06504 0 791000 -507.06504 -507.06504 1.1059535e-07 -2.061418e-08 3.8025844e-08 3.143744e-07 -507.06504 0 791100 -507.06504 -507.06504 -2.5476611e-08 -2.4309033e-08 -5.4852161e-08 2.7313619e-09 -507.06504 0 791200 -507.06504 -507.06504 -2.560879e-08 -5.0505861e-08 -2.7184297e-09 -2.360208e-08 -507.06504 0 791299 -507.06504 -507.06504 -1.4532235e-09 5.3975391e-09 -5.1283346e-09 -4.6288751e-09 -507.06504 0 Loop time of 3.15075 on 1 procs for 756 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 = -507.064777575 -507.06504232 -507.06504232 Force two-norm initial, final = 0.228551 7.09018e-12 Force max component initial, final = 0.162022 4.26906e-12 Final line search alpha, max atom move = 1 4.26906e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7572 | 2.7572 | 2.7572 | 0.0 | 87.51 Neigh | 0.11517 | 0.11517 | 0.11517 | 0.0 | 3.66 Comm | 0.068315 | 0.068315 | 0.068315 | 0.0 | 2.17 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.03 Other | | 0.2089 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791299 -507.11589 -507.11589 30.027389 347.62457 52.800168 -310.34257 -507.11589 0 791300 -507.11593 -507.11593 -45.724621 -54.436928 -84.732342 1.995408 -507.11593 0 791400 -507.11654 -507.11654 -7.6185487 -0.87603436 -13.645856 -8.3337562 -507.11654 0 791500 -507.11655 -507.11655 -0.16231255 -0.22308941 -0.17497955 -0.088868708 -507.11655 0 791600 -507.11655 -507.11655 -0.19813028 0.21881973 -0.41203496 -0.4011756 -507.11655 0 791700 -507.11655 -507.11655 0.023294469 -0.33800685 0.31090396 0.096986302 -507.11655 0 791800 -507.11655 -507.11655 -0.0013761264 -0.0075368471 0.0015733966 0.0018350715 -507.11655 0 791900 -507.11655 -507.11655 2.065475e-05 -0.00010398985 -4.1031822e-05 0.00020698592 -507.11655 0 792000 -507.11655 -507.11655 5.6694092e-06 4.6742349e-06 5.4346422e-06 6.8993503e-06 -507.11655 0 792098 -507.11655 -507.11655 -1.7903651e-09 -1.5755289e-09 5.6757192e-09 -9.4712855e-09 -507.11655 0 Loop time of 2.31679 on 1 procs for 799 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 = -507.115888578 -507.116553979 -507.116553979 Force two-norm initial, final = 0.386096 1.45033e-11 Force max component initial, final = 0.274958 7.49158e-12 Final line search alpha, max atom move = 1 7.49158e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0531 | 2.0531 | 2.0531 | 0.0 | 88.62 Neigh | 0.10227 | 0.10227 | 0.10227 | 0.0 | 4.41 Comm | 0.034849 | 0.034849 | 0.034849 | 0.0 | 1.50 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.04 Other | | 0.1254 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 792098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792098 -507.18725 -507.18725 45.859676 493.89043 77.10792 -433.41932 -507.18725 0 792100 -507.18735 -507.18735 154.31643 71.545349 171.00762 220.39632 -507.18735 0 792200 -507.18846 -507.18846 4.1153461 -1.4165208 5.0253623 8.7371967 -507.18846 0 792300 -507.18846 -507.18846 1.5018122 2.3662867 3.2109973 -1.0718472 -507.18846 0 792400 -507.18846 -507.18846 -0.045214285 -0.83808428 -1.3126715 2.0151129 -507.18846 0 792500 -507.18846 -507.18846 0.062889954 0.13541639 0.50649144 -0.45323797 -507.18846 0 792600 -507.18846 -507.18846 -0.0012960997 -0.00018575082 -0.0022153591 -0.0014871891 -507.18846 0 792700 -507.18846 -507.18846 -9.4234209e-06 -5.143993e-05 -8.6227241e-05 0.00010939691 -507.18846 0 792800 -507.18846 -507.18846 -3.009362e-07 -3.8262116e-07 -1.686928e-07 -3.5149465e-07 -507.18846 0 792900 -507.18846 -507.18846 -2.0519221e-08 2.1295375e-09 -3.8164043e-08 -2.5523156e-08 -507.18846 0 792913 -507.18846 -507.18846 2.9323842e-10 -2.0584377e-10 1.7633689e-09 -6.7780992e-10 -507.18846 0 Loop time of 2.97429 on 1 procs for 815 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 = -507.187250728 -507.188460709 -507.188460709 Force two-norm initial, final = 0.542551 4.23875e-12 Force max component initial, final = 0.390596 1.39445e-12 Final line search alpha, max atom move = 1 1.39445e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6712 | 2.6712 | 2.6712 | 0.0 | 89.81 Neigh | 0.059174 | 0.059174 | 0.059174 | 0.0 | 1.99 Comm | 0.068099 | 0.068099 | 0.068099 | 0.0 | 2.29 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.03 Other | | 0.1746 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792913 -507.27694 -507.27694 39.739877 593.69844 88.196348 -562.67516 -507.27694 0 793000 -507.27887 -507.27887 5.4478124 33.572778 11.928577 -29.157918 -507.27887 0 793100 -507.27887 -507.27887 -2.079064 -2.22678 -2.4015333 -1.6088788 -507.27887 0 793200 -507.27887 -507.27887 -0.63237441 -0.34611965 -0.19615105 -1.3548525 -507.27887 0 793300 -507.27887 -507.27887 0.042528029 0.023363363 0.04117411 0.063046612 -507.27887 0 793400 -507.27887 -507.27887 0.0088034774 0.03768993 -0.0098754248 -0.0014040732 -507.27887 0 793500 -507.27887 -507.27887 0.00075354149 0.001002157 0.00039318445 0.00086528302 -507.27887 0 793600 -507.27887 -507.27887 8.0799088e-07 9.8593766e-06 2.3087589e-08 -7.4584916e-06 -507.27887 0 793700 -507.27887 -507.27887 3.6107045e-08 1.43273e-08 5.6542272e-08 3.7451561e-08 -507.27887 0 793785 -507.27887 -507.27887 -7.3013879e-09 -4.3535157e-09 -8.0264306e-09 -9.5242175e-09 -507.27887 0 Loop time of 3.07014 on 1 procs for 872 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 = -507.27693561 -507.278874291 -507.278874291 Force two-norm initial, final = 0.675256 1.16815e-11 Force max component initial, final = 0.469453 7.53156e-12 Final line search alpha, max atom move = 1 7.53156e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7464 | 2.7464 | 2.7464 | 0.0 | 89.45 Neigh | 0.039593 | 0.039593 | 0.039593 | 0.0 | 1.29 Comm | 0.057147 | 0.057147 | 0.057147 | 0.0 | 1.86 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.04 Other | | 0.2256 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 793785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793785 -507.38264 -507.38264 -2.1036413 628.09395 81.316178 -715.72105 -507.38264 0 793800 -507.38517 -507.38517 7.7713002 -33.740221 41.233558 15.820563 -507.38517 0 793900 -507.38558 -507.38558 -2.8348558 -2.3694025 -3.4268392 -2.7083258 -507.38558 0 794000 -507.38558 -507.38558 2.9995062 -0.57353016 6.5556688 3.01638 -507.38558 0 794100 -507.38558 -507.38558 -0.32859982 -0.078238524 -0.17997373 -0.72758722 -507.38558 0 794200 -507.38558 -507.38558 -0.54261405 -0.78350311 -0.38240993 -0.46192912 -507.38558 0 794300 -507.38558 -507.38558 -0.00024629431 0.013505931 -0.0035409911 -0.010703823 -507.38558 0 794400 -507.38558 -507.38558 0.00014810269 6.3124255e-05 0.00014794956 0.00023323426 -507.38558 0 794500 -507.38558 -507.38558 -3.9046737e-06 -3.9304004e-06 -3.6835621e-06 -4.1000587e-06 -507.38558 0 794600 -507.38558 -507.38558 -1.025466e-09 -3.5085918e-09 2.3938076e-09 -1.9616137e-09 -507.38558 0 794680 -507.38558 -507.38558 -2.9147194e-09 -4.3593182e-09 -1.0652026e-08 6.2671862e-09 -507.38558 0 Loop time of 3.14309 on 1 procs for 895 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 = -507.382635942 -507.385583057 -507.385583057 Force two-norm initial, final = 0.787276 1.20214e-11 Force max component initial, final = 0.565829 8.42003e-12 Final line search alpha, max atom move = 1 8.42003e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8205 | 2.8205 | 2.8205 | 0.0 | 89.74 Neigh | 0.071304 | 0.071304 | 0.071304 | 0.0 | 2.27 Comm | 0.07544 | 0.07544 | 0.07544 | 0.0 | 2.40 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.04 Other | | 0.1743 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794680 -507.50262 -507.50262 -85.933877 594.12375 71.514083 -923.43946 -507.50262 0 794700 -507.50641 -507.50641 -102.27922 -163.89886 -25.709773 -117.22902 -507.50641 0 794800 -507.50697 -507.50697 13.517406 -36.642741 23.28577 53.90919 -507.50697 0 794900 -507.50703 -507.50703 -8.1120951 -2.7286726 3.5874031 -25.195016 -507.50703 0 795000 -507.50704 -507.50704 4.9332266 4.982675 4.2109707 5.6060343 -507.50704 0 795100 -507.50704 -507.50704 -4.1265553 -4.6608895 -2.5551392 -5.1636373 -507.50704 0 795200 -507.50704 -507.50704 0.11602452 0.15621433 -0.12438296 0.31624218 -507.50704 0 795300 -507.50704 -507.50704 0.21552549 0.32118948 0.57648016 -0.25109317 -507.50704 0 795400 -507.50704 -507.50704 -0.48023947 -0.70299467 -0.43388627 -0.30383746 -507.50704 0 795500 -507.50704 -507.50704 -0.00028856101 -0.00032502954 -0.0003298456 -0.00021080788 -507.50704 0 795600 -507.50704 -507.50704 -2.2286014e-08 1.2294901e-07 -1.4601e-07 -4.3797045e-08 -507.50704 0 795675 -507.50704 -507.50704 3.2843545e-08 5.3833211e-08 2.5359319e-09 4.2161491e-08 -507.50704 0 Loop time of 3.55844 on 1 procs for 995 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 = -507.502616062 -507.507037198 -507.507037198 Force two-norm initial, final = 0.909007 5.82118e-11 Force max component initial, final = 0.729865 4.25269e-11 Final line search alpha, max atom move = 1 4.25269e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8236 | 2.8236 | 2.8236 | 0.0 | 79.35 Neigh | 0.39618 | 0.39618 | 0.39618 | 0.0 | 11.13 Comm | 0.10072 | 0.10072 | 0.10072 | 0.0 | 2.83 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 0.04 Other | | 0.2363 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 244 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 : 795675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795675 -507.63675 -507.63675 -204.78761 491.37364 59.673608 -1165.4101 -507.63675 0 795700 -507.64235 -507.64235 94.718764 -38.473423 165.47141 157.15831 -507.64235 0 795800 -507.64299 -507.64299 23.694503 -1.4484057 46.025021 26.506893 -507.64299 0 795900 -507.64301 -507.64301 2.2219678 -0.54665158 6.8889388 0.3236161 -507.64301 0 796000 -507.64301 -507.64301 0.31102697 -0.29095299 0.60247878 0.6215551 -507.64301 0 796100 -507.64301 -507.64301 -0.18658399 -0.13959949 -0.17784478 -0.24230769 -507.64301 0 796200 -507.64301 -507.64301 0.0010295354 0.0035975646 -0.0076496557 0.0071406973 -507.64301 0 796300 -507.64301 -507.64301 1.0411041e-05 0.00021329585 -4.4668706e-05 -0.00013739403 -507.64301 0 796400 -507.64301 -507.64301 -4.7337509e-07 4.7861075e-07 -1.3372069e-06 -5.6152915e-07 -507.64301 0 796500 -507.64301 -507.64301 9.2445021e-09 2.4600911e-09 6.8610157e-09 1.84124e-08 -507.64301 0 796600 -507.64301 -507.64301 -5.3436554e-09 -2.4652876e-08 1.186214e-10 8.5032883e-09 -507.64301 0 796700 -507.64301 -507.64301 -1.2664204e-09 -1.4275868e-09 -5.5709863e-09 3.1993118e-09 -507.64301 0 796759 -507.64301 -507.64301 5.9023476e-10 -2.2596698e-09 2.1075675e-09 1.9228066e-09 -507.64301 0 Loop time of 3.53487 on 1 procs for 1084 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 = -507.636747524 -507.643007678 -507.643007678 Force two-norm initial, final = 1.04691 3.18929e-12 Force max component initial, final = 0.920814 1.78439e-12 Final line search alpha, max atom move = 1 1.78439e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2091 | 3.2091 | 3.2091 | 0.0 | 90.78 Neigh | 0.085704 | 0.085704 | 0.085704 | 0.0 | 2.42 Comm | 0.05673 | 0.05673 | 0.05673 | 0.0 | 1.60 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0015473 | 0.0015473 | 0.0015473 | 0.0 | 0.04 Other | | 0.1815 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 796759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796759 -507.78512 -507.78512 -284.75895 375.98854 57.510892 -1287.7763 -507.78512 0 796800 -507.79142 -507.79142 29.282019 -3.2784868 29.519159 61.605384 -507.79142 0 796900 -507.79182 -507.79182 4.5779809 -1.131232 5.1940559 9.6711188 -507.79182 0 797000 -507.79182 -507.79182 1.7977975 2.7383375 1.9477297 0.70732544 -507.79182 0 797100 -507.79183 -507.79183 1.8327929 1.2827911 0.86901954 3.3465681 -507.79183 0 797200 -507.79183 -507.79183 0.074025686 0.1695051 0.49864488 -0.44607293 -507.79183 0 797300 -507.79183 -507.79183 -0.23691642 -0.032475527 -0.26409715 -0.41417658 -507.79183 0 797400 -507.79183 -507.79183 0.53635305 0.87440774 0.36046372 0.3741877 -507.79183 0 797500 -507.79183 -507.79183 -0.0044808503 -0.085689318 0.031780883 0.040465884 -507.79183 0 797600 -507.79183 -507.79183 -0.00015365537 -0.0001325113 -0.00023258016 -9.5874636e-05 -507.79183 0 797700 -507.79183 -507.79183 2.8766202e-06 4.0446357e-06 1.3750472e-06 3.2101777e-06 -507.79183 0 797800 -507.79183 -507.79183 -1.4888187e-09 7.6495677e-10 -1.0792253e-10 -5.1234903e-09 -507.79183 0 797837 -507.79183 -507.79183 3.0928154e-09 -1.3336263e-09 8.8646745e-09 1.7473979e-09 -507.79183 0 Loop time of 4.00373 on 1 procs for 1078 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 = -507.78512305 -507.791827622 -507.791827622 Force two-norm initial, final = 1.11072 7.68381e-12 Force max component initial, final = 1.01709 6.99902e-12 Final line search alpha, max atom move = 1 6.99902e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5561 | 3.5561 | 3.5561 | 0.0 | 88.82 Neigh | 0.13013 | 0.13013 | 0.13013 | 0.0 | 3.25 Comm | 0.082536 | 0.082536 | 0.082536 | 0.0 | 2.06 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Modify | 0.0014923 | 0.0014923 | 0.0014923 | 0.0 | 0.04 Other | | 0.2332 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 Neighbor list builds = 75 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 : 797837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797837 -507.93855 -507.93855 -227.99898 342.32376 118.61696 -1144.9377 -507.93855 0 797900 -507.94319 -507.94319 -63.404909 -99.515336 -56.233693 -34.465698 -507.94319 0 798000 -507.94326 -507.94326 0.39865818 -0.054521898 1.030631 0.2198654 -507.94326 0 798100 -507.94326 -507.94326 1.1521772 1.2044565 0.85485589 1.3972191 -507.94326 0 798200 -507.94326 -507.94326 -0.020191439 0.72894353 -0.05214865 -0.7373692 -507.94326 0 798300 -507.94326 -507.94326 -0.030932075 -0.031686908 -0.10182829 0.04071897 -507.94326 0 798400 -507.94326 -507.94326 -0.29716091 -0.35658282 -0.28675141 -0.2481485 -507.94326 0 798500 -507.94326 -507.94326 -0.29056451 -0.21042739 -0.38096547 -0.28030067 -507.94326 0 798600 -507.94326 -507.94326 0.036855387 0.047505914 0.025823181 0.037237068 -507.94326 0 798700 -507.94326 -507.94326 6.5836271e-06 6.7831625e-05 4.6094396e-05 -9.4175139e-05 -507.94326 0 798800 -507.94326 -507.94326 3.6797895e-09 9.6351565e-09 3.7318996e-09 -2.3276875e-09 -507.94326 0 798900 -507.94326 -507.94326 1.912402e-10 7.4495331e-10 -1.2387286e-09 1.0674959e-09 -507.94326 0 798956 -507.94326 -507.94326 1.465035e-09 1.0457764e-09 4.1557045e-09 -8.0637597e-10 -507.94326 0 Loop time of 3.57898 on 1 procs for 1119 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 = -507.938552119 -507.943256728 -507.943256728 Force two-norm initial, final = 0.991545 4.39623e-12 Force max component initial, final = 0.903933 3.28015e-12 Final line search alpha, max atom move = 1 3.28015e-12 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1838 | 3.1838 | 3.1838 | 0.0 | 88.96 Neigh | 0.091733 | 0.091733 | 0.091733 | 0.0 | 2.56 Comm | 0.076375 | 0.076375 | 0.076375 | 0.0 | 2.13 Output | 0.0077212 | 0.0077212 | 0.0077212 | 0.0 | 0.22 Modify | 0.0022943 | 0.0022943 | 0.0022943 | 0.0 | 0.06 Other | | 0.2171 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 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 : 798956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798956 -508.0829 -508.0829 -245.16894 188.7911 149.89836 -1074.1963 -508.0829 0 799000 -508.08642 -508.08642 -129.57102 -105.65579 -171.66583 -111.39144 -508.08642 0 799100 -508.08668 -508.08668 18.866346 -11.576189 -4.2501481 72.425375 -508.08668 0 799200 -508.08672 -508.08672 6.1350598 2.4429575 -2.8184962 18.780718 -508.08672 0 799300 -508.08672 -508.08672 1.1412166 1.9394192 3.3123427 -1.8281122 -508.08672 0 799400 -508.08673 -508.08673 -0.48169634 -0.22126929 -0.78583347 -0.43798627 -508.08673 0 799500 -508.08673 -508.08673 0.0071653361 0.035095113 -0.025705155 0.01210605 -508.08673 0 799600 -508.08673 -508.08673 0.024830715 -0.018585903 0.00026732233 0.092810727 -508.08673 0 799700 -508.08673 -508.08673 4.6952278e-05 0.00019947606 0.00063657474 -0.00069519397 -508.08673 0 799777 -508.08673 -508.08673 7.7736863e-10 -7.1058381e-08 1.175851e-07 -4.4194617e-08 -508.08673 0 Loop time of 3.01209 on 1 procs for 821 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 = -508.082899054 -508.0867256 -508.0867256 Force two-norm initial, final = 0.90809 2.16802e-09 Force max component initial, final = 0.847879 4.04983e-10 Final line search alpha, max atom move = 1 4.04983e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3878 | 2.3878 | 2.3878 | 0.0 | 79.27 Neigh | 0.37771 | 0.37771 | 0.37771 | 0.0 | 12.54 Comm | 0.088182 | 0.088182 | 0.088182 | 0.0 | 2.93 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.04 Other | | 0.157 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 Neighbor list builds = 356 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799777 -508.21311 -508.21311 -302.56736 -57.391447 192.62462 -1042.9353 -508.21311 0 799800 -508.21597 -508.21597 34.734928 -52.272041 69.230596 87.246228 -508.21597 0 799900 -508.21635 -508.21635 1.9893404 6.078476 8.5600851 -8.6705398 -508.21635 0 800000 -508.21636 -508.21636 0.19662348 0.87064866 -3.354107 3.0733288 -508.21636 0 800100 -508.21636 -508.21636 -0.14509278 -0.20726232 -0.30780629 0.079790259 -508.21636 0 800200 -508.21636 -508.21636 -0.00012828733 0.00047999763 -0.0010629804 0.00019812076 -508.21636 0 800300 -508.21636 -508.21636 0.0027738872 0.003084755 0.002731999 0.0025049075 -508.21636 0 800400 -508.21636 -508.21636 -8.3133978e-05 -8.8431908e-05 -6.8199201e-05 -9.2770825e-05 -508.21636 0 800500 -508.21636 -508.21636 -2.7271535e-08 -1.3331381e-06 1.1029418e-06 1.4838168e-07 -508.21636 0 800600 -508.21636 -508.21636 1.6768966e-09 5.3688122e-08 6.9977048e-09 -5.5655137e-08 -508.21636 0 800654 -508.21636 -508.21636 5.1085063e-09 2.8742859e-09 1.0729853e-09 1.1378248e-08 -508.21636 0 Loop time of 2.60871 on 1 procs for 877 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 = -508.213105668 -508.216361693 -508.216361693 Force two-norm initial, final = 0.872519 9.91038e-12 Force max component initial, final = 0.823031 8.98028e-12 Final line search alpha, max atom move = 1 8.98028e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2369 | 2.2369 | 2.2369 | 0.0 | 85.75 Neigh | 0.12767 | 0.12767 | 0.12767 | 0.0 | 4.89 Comm | 0.069994 | 0.069994 | 0.069994 | 0.0 | 2.68 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.04 Other | | 0.1727 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 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 : 800654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800654 -508.32355 -508.32355 -310.36603 -315.62372 283.69944 -899.1738 -508.32355 0 800700 -508.32568 -508.32568 40.743208 46.39553 49.433054 26.40104 -508.32568 0 800800 -508.32575 -508.32575 0.11758998 -9.1236155 -4.1695079 13.645893 -508.32575 0 800900 -508.32575 -508.32575 -0.38899579 -1.2425119 -0.64926871 0.72479328 -508.32575 0 801000 -508.32575 -508.32575 0.44860568 1.7803226 0.90350633 -1.3380119 -508.32575 0 801100 -508.32575 -508.32575 -0.0012878461 0.0043702664 -0.0035620511 -0.0046717536 -508.32575 0 801200 -508.32575 -508.32575 -0.0004775987 -0.00061852412 -0.00040077846 -0.00041349351 -508.32575 0 801300 -508.32575 -508.32575 -1.5301535e-06 4.9820371e-08 -1.8605267e-05 1.3964986e-05 -508.32575 0 801400 -508.32575 -508.32575 7.0745417e-07 7.2226432e-07 5.8339511e-07 8.1670308e-07 -508.32575 0 801500 -508.32575 -508.32575 1.8265232e-08 6.0018928e-08 -3.7802396e-08 3.2579164e-08 -508.32575 0 801558 -508.32575 -508.32575 2.084671e-09 2.3551097e-09 2.3972019e-09 1.5017016e-09 -508.32575 0 Loop time of 3.73806 on 1 procs for 904 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 = -508.323549686 -508.325749207 -508.325749207 Force two-norm initial, final = 0.808474 4.88165e-12 Force max component initial, final = 0.709432 1.89063e-12 Final line search alpha, max atom move = 1 1.89063e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3274 | 3.3274 | 3.3274 | 0.0 | 89.01 Neigh | 0.051402 | 0.051402 | 0.051402 | 0.0 | 1.38 Comm | 0.10961 | 0.10961 | 0.10961 | 0.0 | 2.93 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.03 Other | | 0.2482 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 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 : 801558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801558 -508.40743 -508.40743 -269.96181 -515.34893 368.37646 -662.91296 -508.40743 0 801600 -508.40855 -508.40855 37.950017 15.284787 94.073997 4.4912673 -508.40855 0 801700 -508.4086 -508.4086 0.33041497 1.4216263 -2.5271118 2.0967304 -508.4086 0 801800 -508.4086 -508.4086 -0.17250333 -0.72842017 0.87904591 -0.66813571 -508.4086 0 801900 -508.4086 -508.4086 -0.0081680096 0.058783331 -0.046352226 -0.036935134 -508.4086 0 802000 -508.4086 -508.4086 -8.7808141e-07 -9.9597644e-06 8.6849168e-06 -1.3593966e-06 -508.4086 0 802100 -508.4086 -508.4086 -6.7693142e-09 -1.7192604e-10 -9.6382901e-09 -1.0497727e-08 -508.4086 0 802185 -508.4086 -508.4086 3.3188734e-09 -3.0131265e-09 -3.5674037e-09 1.653715e-08 -508.4086 0 Loop time of 1.77813 on 1 procs for 627 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 = -508.407433242 -508.408604589 -508.408604589 Force two-norm initial, final = 0.735941 1.37487e-11 Force max component initial, final = 0.522926 1.30456e-11 Final line search alpha, max atom move = 1 1.30456e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5225 | 1.5225 | 1.5225 | 0.0 | 85.62 Neigh | 0.10978 | 0.10978 | 0.10978 | 0.0 | 6.17 Comm | 0.02819 | 0.02819 | 0.02819 | 0.0 | 1.59 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.0092101 | 0.0092101 | 0.0092101 | 0.0 | 0.52 Other | | 0.1083 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 802185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802185 -508.45976 -508.45976 -168.26066 -595.77819 438.05812 -347.0619 -508.45976 0 802200 -508.46009 -508.46009 -53.499461 35.009352 -111.00868 -84.499056 -508.46009 0 802300 -508.46016 -508.46016 0.55442735 0.98167348 0.73132775 -0.04971917 -508.46016 0 802400 -508.46016 -508.46016 -0.028618401 -0.053416418 -0.058088751 0.025649967 -508.46016 0 802500 -508.46016 -508.46016 0.0044651195 0.011506071 0.0099600692 -0.0080707816 -508.46016 0 802600 -508.46016 -508.46016 -2.7714544e-07 4.7596046e-06 -6.9131118e-06 1.3220708e-06 -508.46016 0 802700 -508.46016 -508.46016 -6.0947262e-09 -9.215347e-09 -1.3256362e-10 -8.936268e-09 -508.46016 0 802800 -508.46016 -508.46016 -3.3295028e-09 -6.7885505e-09 -9.4763338e-10 -2.2523246e-09 -508.46016 0 802857 -508.46016 -508.46016 -1.9304897e-09 -2.0702533e-09 -1.6386907e-09 -2.0825252e-09 -508.46016 0 Loop time of 2.00994 on 1 procs for 672 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 = -508.459764228 -508.460163671 -508.460163671 Force two-norm initial, final = 0.647771 3.16249e-12 Force max component initial, final = 0.469895 1.64251e-12 Final line search alpha, max atom move = 1 1.64251e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8285 | 1.8285 | 1.8285 | 0.0 | 90.97 Neigh | 0.049265 | 0.049265 | 0.049265 | 0.0 | 2.45 Comm | 0.029541 | 0.029541 | 0.029541 | 0.0 | 1.47 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.04 Other | | 0.1016 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802857 -508.47835 -508.47835 -25.394544 -557.06705 493.38738 -12.503963 -508.47835 0 802900 -508.47849 -508.47849 -1.5615245 -6.5231815 0.48224604 1.3563619 -508.47849 0 803000 -508.47849 -508.47849 -0.7557976 -1.9725907 -3.6716998 3.3768977 -508.47849 0 803100 -508.4785 -508.4785 -0.078636331 1.6790854 0.83789637 -2.7528907 -508.4785 0 803200 -508.4785 -508.4785 -0.05300449 -0.31571448 -0.17721302 0.33391403 -508.4785 0 803300 -508.4785 -508.4785 0.00097486047 0.0088948466 0.019338922 -0.025309187 -508.4785 0 803400 -508.4785 -508.4785 4.5718036e-05 2.382634e-05 8.7758938e-05 2.5568831e-05 -508.4785 0 803500 -508.4785 -508.4785 -8.2256451e-06 -3.9712839e-06 -1.0321667e-05 -1.0383985e-05 -508.4785 0 803600 -508.4785 -508.4785 -7.7354844e-09 -2.2191729e-09 1.0004298e-08 -3.0991578e-08 -508.4785 0 803700 -508.4785 -508.4785 -3.4280419e-09 -6.1335035e-09 -1.4296169e-09 -2.7210053e-09 -508.4785 0 Loop time of 2.48433 on 1 procs for 843 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.478354373 -508.478495482 -508.478495482 Force two-norm initial, final = 0.587347 5.75992e-12 Force max component initial, final = 0.439321 4.83835e-12 Final line search alpha, max atom move = 1 4.83835e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.248 | 2.248 | 2.248 | 0.0 | 90.49 Neigh | 0.0083561 | 0.0083561 | 0.0083561 | 0.0 | 0.34 Comm | 0.037343 | 0.037343 | 0.037343 | 0.0 | 1.50 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.04 Other | | 0.1893 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803700 -508.46445 -508.46445 95.576881 -484.85607 530.1091 241.47761 -508.46445 0 803800 -508.46473 -508.46473 -0.23342112 0.10824475 -0.23091987 -0.57758824 -508.46473 0 803900 -508.46473 -508.46473 -1.4624706 -0.057453162 0.34465392 -4.6746124 -508.46473 0 804000 -508.46473 -508.46473 -0.2713466 -0.54262174 -0.45779594 0.18637788 -508.46473 0 804100 -508.46473 -508.46473 -0.012892165 0.25847689 -0.0029238887 -0.2942295 -508.46473 0 804200 -508.46473 -508.46473 0.006733703 0.0051982991 0.0095058755 0.0054969343 -508.46473 0 804300 -508.46473 -508.46473 1.3112174e-05 0.00019136772 0.00023373194 -0.00038576314 -508.46473 0 804400 -508.46473 -508.46473 1.5092858e-05 2.0153744e-05 1.7224163e-05 7.900667e-06 -508.46473 0 804500 -508.46473 -508.46473 1.7640857e-07 2.4535858e-07 1.2465414e-07 1.5921299e-07 -508.46473 0 804599 -508.46473 -508.46473 -2.0902686e-09 2.1765228e-08 -1.2848466e-08 -1.5187568e-08 -508.46473 0 Loop time of 3.01814 on 1 procs for 899 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 = -508.464453622 -508.464731923 -508.464731923 Force two-norm initial, final = 0.600427 2.43752e-11 Force max component initial, final = 0.418055 1.717e-11 Final line search alpha, max atom move = 1 1.717e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7872 | 2.7872 | 2.7872 | 0.0 | 92.35 Neigh | 0.028119 | 0.028119 | 0.028119 | 0.0 | 0.93 Comm | 0.045274 | 0.045274 | 0.045274 | 0.0 | 1.50 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.04 Other | | 0.1561 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804599 -508.42103 -508.42103 153.54859 -446.06936 547.99884 358.71628 -508.42103 0 804600 -508.42114 -508.42114 -206.86196 -264.22172 -132.55523 -223.80894 -508.42114 0 804700 -508.42142 -508.42142 4.6214068 -0.89336186 3.4063425 11.35124 -508.42142 0 804800 -508.42142 -508.42142 -1.0239 -0.77497417 -0.74697868 -1.5497472 -508.42142 0 804900 -508.42142 -508.42142 0.2838607 0.59999288 1.0257697 -0.77418044 -508.42142 0 805000 -508.42142 -508.42142 0.0010509795 0.059371904 0.0091630614 -0.065382027 -508.42142 0 805100 -508.42142 -508.42142 -0.00012259306 -0.0017317519 3.639067e-06 0.0013603336 -508.42142 0 805200 -508.42142 -508.42142 0.0016698706 -0.0041512631 0.0051801517 0.003980723 -508.42142 0 805300 -508.42142 -508.42142 1.3107442e-05 4.835431e-06 0.00018831019 -0.00015382329 -508.42142 0 805400 -508.42142 -508.42142 8.7293336e-09 1.3948489e-07 5.8388036e-08 -1.7168493e-07 -508.42142 0 805500 -508.42142 -508.42142 2.6000163e-09 4.1719409e-09 2.8088559e-09 8.1925225e-10 -508.42142 0 805529 -508.42142 -508.42142 3.1618271e-10 1.7218328e-11 -3.3418393e-10 1.2655137e-09 -508.42142 0 Loop time of 2.93977 on 1 procs for 930 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 = -508.421030937 -508.421421115 -508.421421115 Force two-norm initial, final = 0.628979 2.25064e-12 Force max component initial, final = 0.432186 9.98046e-13 Final line search alpha, max atom move = 1 9.98046e-13 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5949 | 2.5949 | 2.5949 | 0.0 | 88.27 Neigh | 0.10556 | 0.10556 | 0.10556 | 0.0 | 3.59 Comm | 0.067999 | 0.067999 | 0.067999 | 0.0 | 2.31 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.04 Other | | 0.1698 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805529 -508.35187 -508.35187 171.00049 -426.00761 544.64207 394.367 -508.35187 0 805600 -508.35228 -508.35228 -9.9027586 -48.192033 21.900149 -3.4163924 -508.35228 0 805700 -508.35228 -508.35228 1.6402457 2.2344995 1.1208953 1.5653423 -508.35228 0 805800 -508.35228 -508.35228 -0.34007478 -0.94087552 -0.35753219 0.27818337 -508.35228 0 805900 -508.35228 -508.35228 0.0034012916 0.020454031 -0.055057917 0.04480776 -508.35228 0 806000 -508.35228 -508.35228 -0.00023080948 0.00053875739 -0.002018352 0.00078716615 -508.35228 0 806100 -508.35228 -508.35228 1.7599816e-06 -2.6368018e-05 4.5055749e-07 3.1197406e-05 -508.35228 0 806200 -508.35228 -508.35228 3.1467837e-07 1.0530814e-06 3.6008496e-07 -4.6913128e-07 -508.35228 0 806300 -508.35228 -508.35228 5.3098681e-09 -1.4036377e-10 5.7705327e-10 1.5492915e-08 -508.35228 0 806314 -508.35228 -508.35228 -1.5361423e-09 -1.3064715e-09 -1.4630168e-09 -1.8389388e-09 -508.35228 0 Loop time of 2.16407 on 1 procs for 785 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 = -508.351873132 -508.352279495 -508.352279495 Force two-norm initial, final = 0.631787 5.27849e-12 Force max component initial, final = 0.429575 1.4504e-12 Final line search alpha, max atom move = 1 1.4504e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.974 | 1.974 | 1.974 | 0.0 | 91.22 Neigh | 0.029423 | 0.029423 | 0.029423 | 0.0 | 1.36 Comm | 0.037155 | 0.037155 | 0.037155 | 0.0 | 1.72 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.05 Other | | 0.1222 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806314 -508.26441 -508.26441 221.266 -330.63683 514.9046 479.53021 -508.26441 0 806400 -508.265 -508.265 1.4882366 2.8494537 2.3564239 -0.74116776 -508.265 0 806500 -508.26501 -508.26501 -0.94314937 -2.1565764 -1.5125557 0.83968395 -508.26501 0 806600 -508.26501 -508.26501 0.54277677 0.95042881 1.052242 -0.37434056 -508.26501 0 806700 -508.26501 -508.26501 -0.032223734 0.0073841934 -0.0079243136 -0.096131082 -508.26501 0 806800 -508.26501 -508.26501 -6.7295465e-06 -1.0323442e-05 -1.177364e-05 1.9084422e-06 -508.26501 0 806900 -508.26501 -508.26501 -4.9760341e-07 -6.9952665e-07 -3.049059e-07 -4.8837768e-07 -508.26501 0 807000 -508.26501 -508.26501 3.4052922e-10 8.7247756e-10 -3.9734474e-10 5.4645484e-10 -508.26501 0 807043 -508.26501 -508.26501 1.6767966e-09 -6.1914416e-09 3.7211369e-09 7.5006945e-09 -508.26501 0 Loop time of 2.34841 on 1 procs for 729 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 = -508.264407438 -508.265006461 -508.265006461 Force two-norm initial, final = 0.620147 8.36233e-12 Force max component initial, final = 0.40616 5.91659e-12 Final line search alpha, max atom move = 1 5.91659e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1111 | 2.1111 | 2.1111 | 0.0 | 89.90 Neigh | 0.041884 | 0.041884 | 0.041884 | 0.0 | 1.78 Comm | 0.045706 | 0.045706 | 0.045706 | 0.0 | 1.95 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.04 Other | | 0.1485 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 807043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807043 -508.17322 -508.17322 344.97615 -87.448224 454.85877 667.5179 -508.17322 0 807100 -508.17454 -508.17454 32.446276 8.3354993 50.768544 38.234784 -508.17454 0 807200 -508.17459 -508.17459 1.915859 0.89597295 1.1271224 3.7244816 -508.17459 0 807300 -508.17459 -508.17459 0.44618344 0.55039711 -1.2620444 2.0501976 -508.17459 0 807400 -508.17459 -508.17459 -0.073861628 -1.3132911 0.2584474 0.83325877 -508.17459 0 807500 -508.17459 -508.17459 -0.05431418 -0.12743764 -0.34776985 0.31226495 -508.17459 0 807600 -508.17459 -508.17459 -0.007969897 -0.004068818 0.0015459678 -0.021386841 -508.17459 0 807700 -508.17459 -508.17459 -0.0001627638 -0.00043143299 0.00019004095 -0.00024689936 -508.17459 0 807800 -508.17459 -508.17459 -3.4448001e-06 -1.4496107e-05 -6.9387027e-06 1.1100409e-05 -508.17459 0 807900 -508.17459 -508.17459 -1.0136537e-08 -1.2746475e-08 -2.5686936e-09 -1.5094444e-08 -508.17459 0 807936 -508.17459 -508.17459 -5.314195e-10 5.68189e-10 -1.3344991e-09 -8.2794837e-10 -508.17459 0 Loop time of 3.25625 on 1 procs for 893 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 = -508.17321994 -508.174590638 -508.174590638 Force two-norm initial, final = 0.657969 1.99285e-12 Force max component initial, final = 0.526615 1.05294e-12 Final line search alpha, max atom move = 1 1.05294e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9885 | 2.9885 | 2.9885 | 0.0 | 91.78 Neigh | 0.058643 | 0.058643 | 0.058643 | 0.0 | 1.80 Comm | 0.053715 | 0.053715 | 0.053715 | 0.0 | 1.65 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.03 Other | | 0.154 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 807936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807936 -508.09611 -508.09611 374.91101 72.393618 363.8728 688.46661 -508.09611 0 808000 -508.09771 -508.09771 -9.2742984 -2.3478801 -13.840387 -11.634628 -508.09771 0 808100 -508.09773 -508.09773 -1.7169286 -2.6758048 -0.84611876 -1.6288623 -508.09773 0 808200 -508.09773 -508.09773 0.25575951 -0.78036789 1.4595655 0.088080863 -508.09773 0 808300 -508.09773 -508.09773 -0.53669059 -0.4560355 -0.50119656 -0.6528397 -508.09773 0 808400 -508.09773 -508.09773 0.040081814 0.037414662 0.055595949 0.027234831 -508.09773 0 808500 -508.09773 -508.09773 4.0580075e-05 -0.00017530535 0.00044178579 -0.00014474022 -508.09773 0 808600 -508.09773 -508.09773 1.8525424e-06 1.1902793e-05 -2.6673724e-05 2.0328558e-05 -508.09773 0 808700 -508.09773 -508.09773 4.7824392e-08 -1.3926567e-07 2.998399e-07 -1.7101057e-08 -508.09773 0 808800 -508.09773 -508.09773 1.149489e-08 9.3941101e-09 1.0791941e-08 1.4298619e-08 -508.09773 0 808854 -508.09773 -508.09773 -7.7426516e-09 -5.8646727e-09 -1.3664297e-08 -3.6989853e-09 -508.09773 0 Loop time of 3.82309 on 1 procs for 918 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 = -508.096108651 -508.09773343 -508.09773343 Force two-norm initial, final = 0.63811 1.22235e-11 Force max component initial, final = 0.543274 1.0785e-11 Final line search alpha, max atom move = 1 1.0785e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4524 | 3.4524 | 3.4524 | 0.0 | 90.30 Neigh | 0.065212 | 0.065212 | 0.065212 | 0.0 | 1.71 Comm | 0.079635 | 0.079635 | 0.079635 | 0.0 | 2.08 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.03 Other | | 0.2245 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808854 -508.03948 -508.03948 238.59078 -1.8781639 248.34897 469.30155 -508.03948 0 808900 -508.04026 -508.04026 41.273676 48.371427 60.874317 14.575284 -508.04026 0 809000 -508.04028 -508.04028 -0.24026232 -0.10532214 0.12256422 -0.73802902 -508.04028 0 809100 -508.04028 -508.04028 -0.40538415 -0.60638589 -0.44123566 -0.1685309 -508.04028 0 809200 -508.04028 -508.04028 -0.67306236 -0.83586361 -0.72638499 -0.45693849 -508.04028 0 809300 -508.04028 -508.04028 -9.3369563e-05 -0.00042086273 0.00055794316 -0.00041718912 -508.04028 0 809400 -508.04028 -508.04028 -2.4096182e-06 3.4380766e-05 -4.8002897e-06 -3.6809331e-05 -508.04028 0 809500 -508.04028 -508.04028 8.8074434e-09 1.1422952e-08 6.7162714e-08 -5.2163336e-08 -508.04028 0 809552 -508.04028 -508.04028 8.4403849e-10 1.1488062e-09 -2.1291793e-10 1.5962272e-09 -508.04028 0 Loop time of 2.53429 on 1 procs for 698 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 = -508.039479839 -508.040284668 -508.040284668 Force two-norm initial, final = 0.43385 2.51097e-12 Force max component initial, final = 0.370433 1.25999e-12 Final line search alpha, max atom move = 1 1.25999e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2144 | 2.2144 | 2.2144 | 0.0 | 87.38 Neigh | 0.059262 | 0.059262 | 0.059262 | 0.0 | 2.34 Comm | 0.087147 | 0.087147 | 0.087147 | 0.0 | 3.44 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.04 Other | | 0.1723 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809552 -508.0019 -508.0019 86.134606 -89.820823 126.49683 221.72781 -508.0019 0 809600 -508.00208 -508.00208 -7.8471887 -3.5060476 -7.5816459 -12.453873 -508.00208 0 809700 -508.00209 -508.00209 -0.55595465 0.51850363 -3.3172062 1.1308386 -508.00209 0 809800 -508.00209 -508.00209 0.15686173 0.21969283 0.14101519 0.10987716 -508.00209 0 809900 -508.00209 -508.00209 -0.29893062 0.61559113 -0.54580095 -0.96658206 -508.00209 0 810000 -508.00209 -508.00209 -0.00044568112 0.00015205429 0.0016436607 -0.0031327584 -508.00209 0 810100 -508.00209 -508.00209 0.00011999044 0.00019036752 4.0558196e-05 0.00012904559 -508.00209 0 810200 -508.00209 -508.00209 1.6601097e-07 1.7386888e-07 1.5547436e-07 1.6868966e-07 -508.00209 0 810300 -508.00209 -508.00209 -6.1572504e-09 -9.4714552e-09 -5.2232818e-09 -3.7770141e-09 -508.00209 0 810357 -508.00209 -508.00209 -2.6340578e-10 2.5932738e-10 1.3196925e-09 -2.3692372e-09 -508.00209 0 Loop time of 3.28876 on 1 procs for 805 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 = -508.001896035 -508.002089582 -508.002089582 Force two-norm initial, final = 0.220096 2.51309e-12 Force max component initial, final = 0.17505 1.87046e-12 Final line search alpha, max atom move = 1 1.87046e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9777 | 2.9777 | 2.9777 | 0.0 | 90.54 Neigh | 0.042012 | 0.042012 | 0.042012 | 0.0 | 1.28 Comm | 0.056884 | 0.056884 | 0.056884 | 0.0 | 1.73 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.03 Other | | 0.2109 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810357 -507.98275 -507.98275 -22.603136 -78.529313 7.0375673 3.6823388 -507.98275 0 810400 -507.98276 -507.98276 7.5995623 5.7544811 10.228849 6.8153572 -507.98276 0 810500 -507.98276 -507.98276 -0.96909195 -1.4823005 -2.515188 1.0902126 -507.98276 0 810600 -507.98276 -507.98276 -0.43198377 -0.59794374 -1.0196227 0.32161515 -507.98276 0 810700 -507.98276 -507.98276 -0.99727558 -1.0275153 -1.049655 -0.91465644 -507.98276 0 810800 -507.98276 -507.98276 0.027895301 0.029798806 0.021416493 0.032470603 -507.98276 0 810900 -507.98276 -507.98276 0.015431837 0.015083159 0.0092766816 0.02193567 -507.98276 0 811000 -507.98276 -507.98276 5.3634264e-05 3.3191813e-05 5.6176534e-05 7.1534445e-05 -507.98276 0 811100 -507.98276 -507.98276 1.9443206e-05 2.0349448e-05 1.8823017e-05 1.9157155e-05 -507.98276 0 811200 -507.98276 -507.98276 -3.7481996e-09 1.2253195e-08 -6.6160814e-09 -1.6881712e-08 -507.98276 0 811300 -507.98276 -507.98276 6.2810407e-10 -2.0528684e-10 1.7852524e-10 1.9110738e-09 -507.98276 0 811321 -507.98276 -507.98276 8.2844451e-09 1.1192281e-08 7.7576098e-09 5.903444e-09 -507.98276 0 Loop time of 3.68576 on 1 procs for 964 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 = -507.982746516 -507.982763477 -507.982763477 Force two-norm initial, final = 0.0643875 1.23556e-11 Force max component initial, final = 0.0620024 8.83697e-12 Final line search alpha, max atom move = 1 8.83697e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3636 | 3.3636 | 3.3636 | 0.0 | 91.26 Neigh | 0.0044942 | 0.0044942 | 0.0044942 | 0.0 | 0.12 Comm | 0.066318 | 0.066318 | 0.066318 | 0.0 | 1.80 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.03 Other | | 0.2499 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 811321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811321 -507.98315 -507.98315 -119.5209 -62.277445 -109.46037 -186.82488 -507.98315 0 811400 -507.98338 -507.98338 -0.077690757 -0.83011563 -0.84955928 1.4466026 -507.98338 0 811500 -507.98339 -507.98339 2.7496175 1.2381286 2.7656533 4.2450705 -507.98339 0 811600 -507.98339 -507.98339 2.3447573 2.5678682 2.2978946 2.1685093 -507.98339 0 811700 -507.98339 -507.98339 0.46687867 0.66564691 0.42999841 0.30499068 -507.98339 0 811800 -507.98339 -507.98339 0.0027193124 -0.0073895289 0.01206616 0.0034813063 -507.98339 0 811812 -507.98339 -507.98339 0.001997572 0.0003627865 0.0040709517 0.0015589778 -507.98339 0 Loop time of 1.39518 on 1 procs for 491 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 = -507.983153414 -507.983385643 -507.983385643 Force two-norm initial, final = 0.188515 6.85211e-06 Force max component initial, final = 0.147504 3.21381e-06 Final line search alpha, max atom move = 1 3.21381e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2301 | 1.2301 | 1.2301 | 0.0 | 88.17 Neigh | 0.02788 | 0.02788 | 0.02788 | 0.0 | 2.00 Comm | 0.035965 | 0.035965 | 0.035965 | 0.0 | 2.58 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.04 Other | | 0.1005 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811812 -508.00529 -508.00529 -223.2129 -94.91928 -224.41897 -350.30044 -508.00529 0 811900 -508.00608 -508.00608 -2.5792137 -18.026213 13.482824 -3.1942518 -508.00608 0 812000 -508.00609 -508.00609 0.20818825 2.4803704 -2.2453051 0.38949953 -508.00609 0 812100 -508.00609 -508.00609 -0.69952298 1.0042506 -2.1341272 -0.96869238 -508.00609 0 812200 -508.00609 -508.00609 0.00080264842 -0.0063052042 0.00014928853 0.0085638609 -508.00609 0 812300 -508.00609 -508.00609 1.6015291e-05 -0.00028797819 -2.1942199e-05 0.00035796627 -508.00609 0 812400 -508.00609 -508.00609 -9.4497629e-09 -1.2633825e-08 -1.1842358e-08 -3.8731049e-09 -508.00609 0 812500 -508.00609 -508.00609 1.8680998e-09 2.7583472e-09 -2.8853845e-10 3.1344907e-09 -508.00609 0 812506 -508.00609 -508.00609 3.1731506e-09 -1.9041595e-09 1.7902351e-09 9.6333763e-09 -508.00609 0 Loop time of 2.95425 on 1 procs for 694 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 = -508.005291501 -508.006092926 -508.006092926 Force two-norm initial, final = 0.355876 8.70056e-12 Force max component initial, final = 0.276542 7.60448e-12 Final line search alpha, max atom move = 1 7.60448e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6533 | 2.6533 | 2.6533 | 0.0 | 89.81 Neigh | 0.074356 | 0.074356 | 0.074356 | 0.0 | 2.52 Comm | 0.078542 | 0.078542 | 0.078542 | 0.0 | 2.66 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.03 Other | | 0.147 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 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 : 812506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812506 -508.0499 -508.0499 -271.49056 -52.851545 -328.91676 -432.70338 -508.0499 0 812600 -508.05118 -508.05118 4.6569249 1.4842789 11.052101 1.4343951 -508.05118 0 812700 -508.05119 -508.05119 -1.6284716 -1.4785568 -0.57100628 -2.8358517 -508.05119 0 812800 -508.05119 -508.05119 0.0010851881 0.022253376 0.13750864 -0.15650645 -508.05119 0 812900 -508.05119 -508.05119 -0.0014892127 -0.019821081 0.0078474672 0.0075059756 -508.05119 0 813000 -508.05119 -508.05119 -0.00041229429 -8.3839383e-05 -0.00060405521 -0.00054898827 -508.05119 0 813100 -508.05119 -508.05119 -7.6175746e-07 2.1562419e-06 -2.0513379e-06 -2.3901763e-06 -508.05119 0 813200 -508.05119 -508.05119 -6.8274908e-09 -9.887122e-09 -6.7037097e-09 -3.8916406e-09 -508.05119 0 813264 -508.05119 -508.05119 -3.8439335e-09 -1.1057705e-08 -4.2467845e-09 3.7726894e-09 -508.05119 0 Loop time of 2.51428 on 1 procs for 758 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 = -508.04989951 -508.051194406 -508.051194406 Force two-norm initial, final = 0.456382 9.99934e-12 Force max component initial, final = 0.341519 8.72532e-12 Final line search alpha, max atom move = 1 8.72532e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.234 | 2.234 | 2.234 | 0.0 | 88.85 Neigh | 0.069549 | 0.069549 | 0.069549 | 0.0 | 2.77 Comm | 0.049417 | 0.049417 | 0.049417 | 0.0 | 1.97 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.04 Other | | 0.16 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813264 -508.10971 -508.10971 -130.60314 252.04052 -412.82935 -231.02059 -508.10971 0 813300 -508.11032 -508.11032 1.1047902 -6.3592193 0.82962497 8.8439647 -508.11032 0 813400 -508.11034 -508.11034 -0.95026241 -1.0877658 1.1057687 -2.8687901 -508.11034 0 813500 -508.11034 -508.11034 -0.22296611 0.78524579 -1.4148318 -0.039312311 -508.11034 0 813600 -508.11034 -508.11034 0.33988742 0.18044708 0.34777987 0.49143532 -508.11034 0 813700 -508.11034 -508.11034 -0.048672464 0.025991653 -0.017867005 -0.15414204 -508.11034 0 813800 -508.11034 -508.11034 -2.3516784e-05 -6.5901215e-05 5.1005412e-05 -5.5654549e-05 -508.11034 0 813900 -508.11034 -508.11034 -5.9883033e-07 -2.2297717e-07 -6.0274691e-07 -9.7076692e-07 -508.11034 0 813942 -508.11034 -508.11034 -1.0601768e-08 -1.8861862e-08 7.8261194e-10 -1.3726053e-08 -508.11034 0 Loop time of 2.32711 on 1 procs for 678 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 = -508.109706614 -508.110338797 -508.110338797 Force two-norm initial, final = 0.437903 2.68094e-11 Force max component initial, final = 0.325748 1.48793e-11 Final line search alpha, max atom move = 1 1.48793e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0976 | 2.0976 | 2.0976 | 0.0 | 90.14 Neigh | 0.021225 | 0.021225 | 0.021225 | 0.0 | 0.91 Comm | 0.076387 | 0.076387 | 0.076387 | 0.0 | 3.28 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.04 Other | | 0.1307 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813942 -508.16716 -508.16716 36.819772 550.17854 -475.13903 35.4198 -508.16716 0 814000 -508.16735 -508.16735 2.1669422 2.033665 2.2124371 2.2547247 -508.16735 0 814100 -508.16735 -508.16735 0.64068535 -0.014849671 0.12511128 1.8117945 -508.16735 0 814200 -508.16735 -508.16735 0.76578048 0.34366912 0.73919888 1.2144734 -508.16735 0 814300 -508.16736 -508.16736 -0.035228258 0.15202776 0.18250334 -0.44021587 -508.16736 0 814400 -508.16736 -508.16736 0.0043184995 0.0030825217 0.025113628 -0.015240652 -508.16736 0 814500 -508.16736 -508.16736 0.025476753 -0.037967967 0.076848004 0.037550221 -508.16736 0 814600 -508.16736 -508.16736 0.00020626809 0.00021609049 0.0002707764 0.00013193739 -508.16736 0 814700 -508.16736 -508.16736 -6.2621005e-08 2.0779003e-07 -4.6063934e-07 6.4986289e-08 -508.16736 0 814800 -508.16736 -508.16736 2.8044288e-09 2.7634936e-09 1.9504364e-09 3.6993565e-09 -508.16736 0 814884 -508.16736 -508.16736 -2.4363772e-10 -4.6989777e-10 5.7060545e-10 -8.3162083e-10 -508.16736 0 Loop time of 2.91896 on 1 procs for 942 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 = -508.1671562 -508.167355176 -508.167355176 Force two-norm initial, final = 0.576669 1.42736e-12 Force max component initial, final = 0.434072 6.56126e-13 Final line search alpha, max atom move = 1 6.56126e-13 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6916 | 2.6916 | 2.6916 | 0.0 | 92.21 Neigh | 0.0020573 | 0.0020573 | 0.0020573 | 0.0 | 0.07 Comm | 0.04531 | 0.04531 | 0.04531 | 0.0 | 1.55 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 0.04 Other | | 0.1784 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814884 -508.21083 -508.21083 68.071584 637.86934 -516.46335 82.808758 -508.21083 0 814900 -508.21101 -508.21101 -6.1751896 -12.14016 -3.9096393 -2.4757697 -508.21101 0 815000 -508.21101 -508.21101 0.56177669 1.2215096 1.7770317 -1.3132112 -508.21101 0 815100 -508.21101 -508.21101 -1.5788395 -0.96381476 -1.0437967 -2.7289069 -508.21101 0 815200 -508.21101 -508.21101 -0.10229883 -0.2974294 -0.42290144 0.41343433 -508.21101 0 815300 -508.21101 -508.21101 0.00028769469 -0.0073578932 0.010983915 -0.0027629378 -508.21101 0 815400 -508.21101 -508.21101 0.00027139884 0.00059095781 -0.0001340467 0.0003572854 -508.21101 0 815500 -508.21101 -508.21101 -9.5347981e-08 3.7628306e-07 7.4281421e-08 -7.3660842e-07 -508.21101 0 815513 -508.21101 -508.21101 1.0560576e-08 1.4314576e-07 3.7704693e-08 -1.4916873e-07 -508.21101 0 Loop time of 2.25682 on 1 procs for 629 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 = -508.210829478 -508.211013119 -508.211013119 Force two-norm initial, final = 0.651884 3.60981e-10 Force max component initial, final = 0.503265 1.17693e-10 Final line search alpha, max atom move = 1 1.17693e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1176 | 2.1176 | 2.1176 | 0.0 | 93.83 Neigh | 0.0037999 | 0.0037999 | 0.0037999 | 0.0 | 0.17 Comm | 0.029002 | 0.029002 | 0.029002 | 0.0 | 1.29 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.04 Other | | 0.1055 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37274 ave 37274 max 37274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37274 Ave neighs/atom = 321.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815513 -508.23585 -508.23585 14.635317 609.69697 -540.58784 -25.203172 -508.23585 0 815600 -508.23605 -508.23605 -0.06255832 -5.371889 4.1697121 1.014502 -508.23605 0 815700 -508.23605 -508.23605 -0.50166651 -1.4544926 2.1521165 -2.2026234 -508.23605 0 815800 -508.23605 -508.23605 -0.40568665 -0.14131608 -2.329718 1.2539741 -508.23605 0 815900 -508.23605 -508.23605 0.094731317 0.1298965 1.0696337 -0.91533625 -508.23605 0 816000 -508.23605 -508.23605 -0.1201147 -0.87510298 -1.0564186 1.5711775 -508.23605 0 816100 -508.23605 -508.23605 0.13433767 0.33207568 0.21389558 -0.14295825 -508.23605 0 816200 -508.23605 -508.23605 -0.16426872 0.14392569 -0.1975271 -0.43920474 -508.23605 0 816300 -508.23605 -508.23605 0.023701207 -0.028508922 0.028592519 0.071020024 -508.23605 0 816400 -508.23605 -508.23605 5.0530076e-05 0.00023576991 -8.2934436e-06 -7.5886236e-05 -508.23605 0 816500 -508.23605 -508.23605 -1.991814e-07 -3.8962057e-07 -3.1948297e-07 1.1155933e-07 -508.23605 0 816600 -508.23605 -508.23605 -1.8471678e-09 8.3968501e-09 2.3092116e-09 -1.6247565e-08 -508.23605 0 816653 -508.23605 -508.23605 -9.3055651e-10 -5.2569889e-09 3.3667271e-09 -9.0140772e-10 -508.23605 0 Loop time of 4.5659 on 1 procs for 1140 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 = -508.235845236 -508.236054094 -508.236054094 Force two-norm initial, final = 0.644577 5.30436e-12 Force max component initial, final = 0.481058 4.14654e-12 Final line search alpha, max atom move = 1 4.14654e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1746 | 4.1746 | 4.1746 | 0.0 | 91.43 Neigh | 0.0033972 | 0.0033972 | 0.0033972 | 0.0 | 0.07 Comm | 0.07417 | 0.07417 | 0.07417 | 0.0 | 1.62 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0016177 | 0.0016177 | 0.0016177 | 0.0 | 0.04 Other | | 0.3119 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37258 ave 37258 max 37258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37258 Ave neighs/atom = 321.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816653 -508.23984 -508.23984 -45.06631 553.20187 -548.89371 -139.50708 -508.23984 0 816700 -508.24006 -508.24006 1.1024134 13.495653 -2.980919 -7.2074939 -508.24006 0 816800 -508.24007 -508.24007 -0.090838692 6.1044038 -1.1365922 -5.2403277 -508.24007 0 816900 -508.24007 -508.24007 -2.5454842 -3.9271423 -0.095543904 -3.6137662 -508.24007 0 817000 -508.24007 -508.24007 0.79725237 0.59486911 -0.17092693 1.9678149 -508.24007 0 817100 -508.24007 -508.24007 -0.010032224 0.11650247 -0.096871412 -0.049727723 -508.24007 0 817200 -508.24007 -508.24007 -0.00016403796 -0.00011026331 -0.00018494803 -0.00019690254 -508.24007 0 817300 -508.24007 -508.24007 -1.1754832e-07 -6.5256855e-07 -3.4210846e-06 3.7210082e-06 -508.24007 0 817400 -508.24007 -508.24007 -2.153933e-07 -2.51968e-07 -3.1254747e-07 -8.1664425e-08 -508.24007 0 817500 -508.24007 -508.24007 -5.2131217e-09 7.6728035e-09 -5.0299953e-09 -1.8282173e-08 -508.24007 0 817527 -508.24007 -508.24007 2.4892203e-09 2.737246e-09 2.1641678e-09 2.566247e-09 -508.24007 0 Loop time of 2.741 on 1 procs for 874 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 = -508.239839814 -508.240067311 -508.240067311 Force two-norm initial, final = 0.625824 3.89223e-12 Force max component initial, final = 0.43648 2.15895e-12 Final line search alpha, max atom move = 1 2.15895e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4728 | 2.4728 | 2.4728 | 0.0 | 90.21 Neigh | 0.055993 | 0.055993 | 0.055993 | 0.0 | 2.04 Comm | 0.053048 | 0.053048 | 0.053048 | 0.0 | 1.94 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.04 Other | | 0.1579 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817527 -508.22101 -508.22101 -58.395875 505.33188 -539.3527 -141.1668 -508.22101 0 817600 -508.22116 -508.22116 5.3053127 6.0258678 5.4507608 4.4393096 -508.22116 0 817700 -508.22117 -508.22117 1.3611963 1.5356924 0.27047445 2.277422 -508.22117 0 817800 -508.22117 -508.22117 -0.23788941 -0.21266167 -1.0110051 0.5099985 -508.22117 0 817900 -508.22117 -508.22117 -0.062907869 0.075414456 0.32961714 -0.59375521 -508.22117 0 818000 -508.22117 -508.22117 0.0019675191 0.0014859361 0.0018782429 0.0025383782 -508.22117 0 818100 -508.22117 -508.22117 6.0950668e-06 9.966306e-06 1.9359881e-05 -1.1040986e-05 -508.22117 0 818200 -508.22117 -508.22117 -5.2146822e-07 -4.2820476e-07 -5.0636058e-07 -6.2983933e-07 -508.22117 0 818275 -508.22117 -508.22117 -4.6962734e-09 -2.0511496e-08 1.8715226e-08 -1.229255e-08 -508.22117 0 Loop time of 1.99899 on 1 procs for 748 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 = -508.221013578 -508.221166433 -508.221166433 Force two-norm initial, final = 0.593906 2.60964e-11 Force max component initial, final = 0.42553 1.61775e-11 Final line search alpha, max atom move = 1 1.61775e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.802 | 1.802 | 1.802 | 0.0 | 90.14 Neigh | 0.023831 | 0.023831 | 0.023831 | 0.0 | 1.19 Comm | 0.033178 | 0.033178 | 0.033178 | 0.0 | 1.66 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.05 Other | | 0.1389 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37070 ave 37070 max 37070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37070 Ave neighs/atom = 319.569 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 : 818275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818275 -508.17741 -508.17741 -27.659843 428.02684 -510.09963 -0.90673307 -508.17741 0 818300 -508.17761 -508.17761 3.3767053 1.4027549 1.1082008 7.6191601 -508.17761 0 818400 -508.17761 -508.17761 2.3821656 5.2306983 4.4916841 -2.5758856 -508.17761 0 818500 -508.17761 -508.17761 0.3052998 0.67016027 -0.23085734 0.47659647 -508.17761 0 818600 -508.17761 -508.17761 0.034549853 0.0089115792 0.0296992 0.06503878 -508.17761 0 818700 -508.17761 -508.17761 -0.0003136122 0.0052682608 -0.0039793887 -0.0022297087 -508.17761 0 818800 -508.17761 -508.17761 2.3314758e-06 -1.030126e-06 5.1923973e-06 2.8321561e-06 -508.17761 0 818900 -508.17761 -508.17761 -1.875537e-08 -2.722228e-08 -1.6717609e-08 -1.2326222e-08 -508.17761 0 818970 -508.17761 -508.17761 2.1958507e-09 4.683837e-09 1.8741344e-09 2.9580844e-11 -508.17761 0 Loop time of 2.18323 on 1 procs for 695 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 = -508.177409089 -508.177614217 -508.177614217 Force two-norm initial, final = 0.528608 4.68533e-12 Force max component initial, final = 0.40243 3.69432e-12 Final line search alpha, max atom move = 1 3.69432e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9888 | 1.9888 | 1.9888 | 0.0 | 91.09 Neigh | 0.0066197 | 0.0066197 | 0.0066197 | 0.0 | 0.30 Comm | 0.036819 | 0.036819 | 0.036819 | 0.0 | 1.69 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.05 Other | | 0.1499 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37078 ave 37078 max 37078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37078 Ave neighs/atom = 319.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818970 -508.10857 -508.10857 19.085066 278.07855 -458.76594 237.94259 -508.10857 0 819000 -508.10924 -508.10924 4.4557977 -0.44801704 15.440152 -1.6247418 -508.10924 0 819100 -508.10927 -508.10927 0.16095881 0.14582249 -0.31356092 0.65061487 -508.10927 0 819200 -508.10927 -508.10927 -0.043142838 -0.10305177 -0.28159109 0.25521434 -508.10927 0 819300 -508.10927 -508.10927 0.001903557 0.00061862557 0.0027538806 0.0023381648 -508.10927 0 819400 -508.10927 -508.10927 1.2840949e-07 -4.0939174e-07 6.6324316e-07 1.3137703e-07 -508.10927 0 819500 -508.10927 -508.10927 -4.7522558e-09 -4.2075566e-09 -3.2376926e-09 -6.8115181e-09 -508.10927 0 819546 -508.10927 -508.10927 -1.088456e-08 -1.5299684e-08 -2.4786948e-09 -1.4875303e-08 -508.10927 0 Loop time of 1.71803 on 1 procs for 576 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 = -508.108569709 -508.109271718 -508.109271718 Force two-norm initial, final = 0.479288 2.02197e-11 Force max component initial, final = 0.36193 1.20692e-11 Final line search alpha, max atom move = 1 1.20692e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5203 | 1.5203 | 1.5203 | 0.0 | 88.49 Neigh | 0.03269 | 0.03269 | 0.03269 | 0.0 | 1.90 Comm | 0.050684 | 0.050684 | 0.050684 | 0.0 | 2.95 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.04 Other | | 0.1134 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37118 ave 37118 max 37118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37118 Ave neighs/atom = 319.983 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 : 819546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819546 -508.01684 -508.01684 72.383573 84.686831 -379.32815 511.79204 -508.01684 0 819600 -508.0185 -508.0185 4.5659092 5.0398253 3.9660184 4.6918839 -508.0185 0 819700 -508.01854 -508.01854 -2.8293939 -0.57029434 0.46304458 -8.3809319 -508.01854 0 819800 -508.01854 -508.01854 1.9147738 -0.0098611381 0.40483294 5.3493497 -508.01854 0 819900 -508.01854 -508.01854 -1.8985244 -1.204422 -2.0571119 -2.4340393 -508.01854 0 820000 -508.01854 -508.01854 -0.52726593 -0.35937551 -0.41935483 -0.80306745 -508.01854 0 820100 -508.01854 -508.01854 -0.0041376744 -0.034206685 -0.038663131 0.060456792 -508.01854 0 820200 -508.01854 -508.01854 0.0020074126 0.0022997202 0.0027976793 0.00092483825 -508.01854 0 820300 -508.01854 -508.01854 -4.016634e-06 -5.0056304e-06 -4.7778448e-06 -2.2664268e-06 -508.01854 0 820400 -508.01854 -508.01854 9.7639891e-09 -3.2644112e-08 6.149258e-09 5.5786822e-08 -508.01854 0 820459 -508.01854 -508.01854 9.2305008e-09 7.7173063e-09 1.1146978e-08 8.8272184e-09 -508.01854 0 Loop time of 2.07854 on 1 procs for 913 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 = -508.016842701 -508.018539252 -508.018539252 Force two-norm initial, final = 0.540028 1.46682e-11 Force max component initial, final = 0.403787 8.79704e-12 Final line search alpha, max atom move = 1 8.79704e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8803 | 1.8803 | 1.8803 | 0.0 | 90.46 Neigh | 0.045423 | 0.045423 | 0.045423 | 0.0 | 2.19 Comm | 0.03835 | 0.03835 | 0.03835 | 0.0 | 1.85 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.05 Other | | 0.1132 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 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 : 820459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820459 -507.90741 -507.90741 130.46831 -91.389306 -281.016 763.81024 -507.90741 0 820500 -507.91025 -507.91025 14.986281 9.9133879 19.648137 15.397318 -507.91025 0 820600 -507.91038 -507.91038 0.51144823 0.42838418 1.1172083 -0.011247767 -507.91038 0 820700 -507.91038 -507.91038 -0.16690976 -1.2851711 0.76746214 0.01697973 -507.91038 0 820800 -507.91038 -507.91038 1.0556996 0.9493985 0.94835895 1.2693413 -507.91038 0 820900 -507.91038 -507.91038 0.21016172 0.2870764 -0.30758151 0.65099027 -507.91038 0 821000 -507.91038 -507.91038 0.019889253 0.040923386 0.021580124 -0.0028357496 -507.91038 0 821100 -507.91038 -507.91038 0.066936374 0.050813365 0.11984027 0.030155487 -507.91038 0 821200 -507.91038 -507.91038 -0.028170643 -0.017329801 -0.039952094 -0.027230034 -507.91038 0 821300 -507.91038 -507.91038 -0.00016508872 -0.00010681784 -0.00024032023 -0.00014812809 -507.91038 0 821400 -507.91038 -507.91038 3.0305776e-07 4.7564356e-07 1.1691337e-07 3.1661635e-07 -507.91038 0 821500 -507.91038 -507.91038 3.9425519e-08 7.6074488e-08 9.2971931e-09 3.2904877e-08 -507.91038 0 821600 -507.91038 -507.91038 -7.0756123e-10 -8.5605416e-10 3.2314569e-09 -4.4980864e-09 -507.91038 0 821630 -507.91038 -507.91038 6.8721012e-10 5.3797284e-09 6.8981912e-10 -4.0079172e-09 -507.91038 0 Loop time of 3.63638 on 1 procs for 1171 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 = -507.907412005 -507.91038469 -507.91038469 Force two-norm initial, final = 0.688489 5.53338e-12 Force max component initial, final = 0.6027 4.24615e-12 Final line search alpha, max atom move = 1 4.24615e-12 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3124 | 3.3124 | 3.3124 | 0.0 | 91.09 Neigh | 0.046255 | 0.046255 | 0.046255 | 0.0 | 1.27 Comm | 0.081661 | 0.081661 | 0.081661 | 0.0 | 2.25 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.0014377 | 0.0014377 | 0.0014377 | 0.0 | 0.04 Other | | 0.1943 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37150 ave 37150 max 37150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37150 Ave neighs/atom = 320.259 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 : 821630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821630 -507.78655 -507.78655 143.58288 -241.58557 -225.66709 898.00131 -507.78655 0 821700 -507.79022 -507.79022 4.1902006 2.9953194 3.4871993 6.0880831 -507.79022 0 821800 -507.79027 -507.79027 0.94908307 -1.8352368 0.45249958 4.2299864 -507.79027 0 821900 -507.79027 -507.79027 3.2078844 3.0092154 2.387468 4.2269696 -507.79027 0 822000 -507.79028 -507.79028 -0.24465609 -0.17725465 -0.26551064 -0.291203 -507.79028 0 822100 -507.79028 -507.79028 -0.0008276149 -0.023367995 0.010632659 0.010252491 -507.79028 0 822200 -507.79028 -507.79028 1.3028516e-05 3.764226e-05 3.6056002e-05 -3.4612713e-05 -507.79028 0 822221 -507.79028 -507.79028 -6.1813489e-05 -0.00015799023 -7.1320162e-05 4.386992e-05 -507.79028 0 Loop time of 2.12833 on 1 procs for 591 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 = -507.786547841 -507.790275193 -507.790275193 Force two-norm initial, final = 0.79924 1.41958e-07 Force max component initial, final = 0.708734 1.24738e-07 Final line search alpha, max atom move = 1 1.24738e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7641 | 1.7641 | 1.7641 | 0.0 | 82.89 Neigh | 0.15606 | 0.15606 | 0.15606 | 0.0 | 7.33 Comm | 0.058702 | 0.058702 | 0.058702 | 0.0 | 2.76 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.04 Other | | 0.1485 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 Neighbor list builds = 116 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 : 822221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822221 -507.65942 -507.65942 170.9241 -334.91691 -172.89767 1020.5869 -507.65942 0 822300 -507.66429 -507.66429 26.744734 -20.984559 71.800682 29.418079 -507.66429 0 822400 -507.66435 -507.66435 -0.12128808 4.5141694 2.0505209 -6.9285545 -507.66435 0 822500 -507.66435 -507.66435 1.0953003 5.4334997 -0.92141255 -1.2261862 -507.66435 0 822600 -507.66435 -507.66435 -0.72360934 -1.1429012 1.3347132 -2.3626401 -507.66435 0 822700 -507.66435 -507.66435 0.011613987 -0.018565294 -0.027033364 0.08044062 -507.66435 0 822800 -507.66435 -507.66435 -0.0062005416 -0.0031061028 -0.014312023 -0.0011834996 -507.66435 0 822900 -507.66435 -507.66435 -0.018523509 -0.013232752 -0.019970159 -0.022367616 -507.66435 0 823000 -507.66435 -507.66435 4.8682156e-06 4.8961674e-06 5.7215193e-06 3.9869602e-06 -507.66435 0 823100 -507.66435 -507.66435 -5.2780299e-09 -3.8666044e-08 -3.2482733e-08 5.5314688e-08 -507.66435 0 823200 -507.66435 -507.66435 -9.5610991e-09 -7.424846e-10 -1.3796898e-08 -1.4143915e-08 -507.66435 0 823261 -507.66435 -507.66435 -1.9435171e-09 -9.4549478e-09 4.9526588e-10 3.1291305e-09 -507.66435 0 Loop time of 4.34334 on 1 procs for 1040 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 = -507.659418951 -507.664350989 -507.664350989 Force two-norm initial, final = 0.907069 7.92881e-12 Force max component initial, final = 0.805679 7.46761e-12 Final line search alpha, max atom move = 1 7.46761e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9165 | 3.9165 | 3.9165 | 0.0 | 90.17 Neigh | 0.10228 | 0.10228 | 0.10228 | 0.0 | 2.35 Comm | 0.091364 | 0.091364 | 0.091364 | 0.0 | 2.10 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.00144 | 0.00144 | 0.00144 | 0.0 | 0.03 Other | | 0.2315 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 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 : 823261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823261 -507.53649 -507.53649 210.8115 -384.37108 -108.3348 1125.1404 -507.53649 0 823300 -507.54252 -507.54252 44.083296 -6.3719529 61.589036 77.032806 -507.54252 0 823400 -507.54283 -507.54283 3.0710678 -10.531598 1.4857605 18.25904 -507.54283 0 823500 -507.54285 -507.54285 -2.9247136 -3.7641969 0.38909721 -5.399041 -507.54285 0 823600 -507.54285 -507.54285 -0.21976827 -1.947428 2.9571687 -1.6690455 -507.54285 0 823700 -507.54285 -507.54285 -0.015562007 -0.012150631 -0.020283952 -0.014251437 -507.54285 0 823800 -507.54285 -507.54285 -4.3945281e-05 0.00037392103 9.7215145e-05 -0.00060297201 -507.54285 0 823900 -507.54285 -507.54285 -6.7338879e-06 -6.5531632e-06 -7.8308738e-06 -5.8176268e-06 -507.54285 0 824000 -507.54285 -507.54285 -2.5599965e-08 1.0150739e-07 -7.0206624e-08 -1.0810066e-07 -507.54285 0 824100 -507.54285 -507.54285 3.720483e-10 -1.5800234e-09 1.6277369e-09 1.0684315e-09 -507.54285 0 824155 -507.54285 -507.54285 1.6320757e-09 1.2609115e-09 1.6145533e-09 2.0207623e-09 -507.54285 0 Loop time of 3.3287 on 1 procs for 894 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 = -507.536493146 -507.542847753 -507.542847753 Force two-norm initial, final = 0.997729 2.88397e-12 Force max component initial, final = 0.888504 1.59566e-12 Final line search alpha, max atom move = 1 1.59566e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9014 | 2.9014 | 2.9014 | 0.0 | 87.16 Neigh | 0.16301 | 0.16301 | 0.16301 | 0.0 | 4.90 Comm | 0.074295 | 0.074295 | 0.074295 | 0.0 | 2.23 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.03 Other | | 0.1886 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 824155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824155 -507.52507 -507.52507 -38.929317 25.373333 -227.3714 85.210117 -507.52507 0 824200 -507.52512 -507.52512 -0.91609564 -0.51268378 -0.533856 -1.7017471 -507.52512 0 824300 -507.52512 -507.52512 0.14545113 -0.12652764 0.38217287 0.18070814 -507.52512 0 824400 -507.52512 -507.52512 -2.0329549e-05 -0.00026665107 0.0017884412 -0.0015827787 -507.52512 0 824500 -507.52512 -507.52512 9.0653174e-05 0.00022194751 2.5324675e-06 4.7479549e-05 -507.52512 0 824600 -507.52512 -507.52512 -7.6697816e-09 -2.0925626e-08 1.7484258e-09 -3.8321442e-09 -507.52512 0 824694 -507.52512 -507.52512 7.7648086e-10 6.3973755e-10 -1.7701389e-11 1.7074064e-09 -507.52512 0 Loop time of 2.04529 on 1 procs for 539 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 = -507.525074424 -507.525124643 -507.525124643 Force two-norm initial, final = 0.194752 2.49776e-12 Force max component initial, final = 0.179627 1.34882e-12 Final line search alpha, max atom move = 1 1.34882e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9022 | 1.9022 | 1.9022 | 0.0 | 93.00 Neigh | 0.0026731 | 0.0026731 | 0.0026731 | 0.0 | 0.13 Comm | 0.052695 | 0.052695 | 0.052695 | 0.0 | 2.58 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.03 Other | | 0.08687 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824694 -507.40615 -507.40615 102.69988 -534.59893 -125.78269 968.48127 -507.40615 0 824700 -507.40982 -507.40982 -21.85525 -17.052274 -5.4521531 -43.061324 -507.40982 0 824800 -507.41134 -507.41134 6.1900812 -0.94241638 26.733038 -7.2203784 -507.41134 0 824900 -507.41136 -507.41136 -1.7158749 -4.1382157 -4.3327903 3.3233815 -507.41136 0 825000 -507.41136 -507.41136 0.26621343 -1.4146314 0.54357041 1.6697013 -507.41136 0 825100 -507.41136 -507.41136 0.77389307 0.87708569 0.59584221 0.84875132 -507.41136 0 825200 -507.41136 -507.41136 -0.00021471144 0.017660037 0.0029659719 -0.021270143 -507.41136 0 825300 -507.41136 -507.41136 -0.00036050612 -0.00033714235 -0.0026317656 0.0018873896 -507.41136 0 825400 -507.41136 -507.41136 0.007152636 0.0073206798 0.007225808 0.00691142 -507.41136 0 825500 -507.41136 -507.41136 -5.116954e-08 -3.555486e-06 2.5839866e-06 8.1799084e-07 -507.41136 0 825600 -507.41136 -507.41136 -2.5016236e-08 -4.4335182e-08 -4.2932107e-08 1.2218582e-08 -507.41136 0 825613 -507.41136 -507.41136 3.6159529e-10 -4.4985022e-09 3.1391092e-09 2.4441788e-09 -507.41136 0 Loop time of 3.53139 on 1 procs for 919 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 = -507.406150654 -507.411360002 -507.411360002 Force two-norm initial, final = 0.929856 9.3577e-12 Force max component initial, final = 0.765121 3.55587e-12 Final line search alpha, max atom move = 1 3.55587e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1713 | 3.1713 | 3.1713 | 0.0 | 89.80 Neigh | 0.086174 | 0.086174 | 0.086174 | 0.0 | 2.44 Comm | 0.07697 | 0.07697 | 0.07697 | 0.0 | 2.18 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.04 Other | | 0.1955 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 825613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825613 -507.30441 -507.30441 7.8621923 -622.50312 -119.35412 765.44382 -507.30441 0 825700 -507.30802 -507.30802 2.1444257 25.952663 -25.517744 5.9983583 -507.30802 0 825800 -507.30808 -507.30808 6.320418 10.242178 6.5007346 2.2183416 -507.30808 0 825900 -507.30808 -507.30808 -3.9326253 -4.8920289 -2.7866757 -4.1191713 -507.30808 0 826000 -507.30808 -507.30808 0.012671493 0.23075101 0.041277932 -0.23401447 -507.30808 0 826100 -507.30808 -507.30808 0.083489955 0.23021969 -0.31362193 0.3338721 -507.30808 0 826200 -507.30808 -507.30808 0.04570323 0.085108393 0.025797887 0.02620341 -507.30808 0 826300 -507.30808 -507.30808 0.00054226062 0.0024863399 -0.0049055603 0.0040460023 -507.30808 0 826400 -507.30808 -507.30808 5.3229254e-08 1.1663741e-05 1.6988659e-06 -1.3202919e-05 -507.30808 0 826500 -507.30808 -507.30808 -9.4105977e-09 -4.7369138e-08 1.3641201e-08 5.4961442e-09 -507.30808 0 826526 -507.30808 -507.30808 -2.3096061e-08 -1.5211299e-07 4.1588376e-08 4.1236435e-08 -507.30808 0 Loop time of 2.81726 on 1 procs for 913 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 = -507.30441289 -507.308078772 -507.308078772 Force two-norm initial, final = 0.826539 1.29448e-10 Force max component initial, final = 0.604937 1.20274e-10 Final line search alpha, max atom move = 1 1.20274e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5259 | 2.5259 | 2.5259 | 0.0 | 89.66 Neigh | 0.065683 | 0.065683 | 0.065683 | 0.0 | 2.33 Comm | 0.063756 | 0.063756 | 0.063756 | 0.0 | 2.26 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.04 Other | | 0.1606 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 826526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826526 -507.21443 -507.21443 -59.164091 -644.94785 -117.26812 584.7237 -507.21443 0 826600 -507.2168 -507.2168 -21.734309 -49.558878 -34.426141 18.782093 -507.2168 0 826700 -507.21686 -507.21686 1.8049735 3.9110699 10.446512 -8.9426612 -507.21686 0 826800 -507.21687 -507.21687 4.3681621 3.3805244 3.6874358 6.036526 -507.21687 0 826900 -507.21687 -507.21687 -3.0597173 -2.3788524 -1.8920045 -4.9082951 -507.21687 0 827000 -507.21687 -507.21687 -0.075637139 -0.14610912 -0.081344575 0.00054227513 -507.21687 0 827100 -507.21687 -507.21687 -0.00020744399 0.00019449205 1.3965578e-05 -0.0008307896 -507.21687 0 827200 -507.21687 -507.21687 -8.4171581e-06 -7.3707087e-05 6.5586448e-06 4.1896967e-05 -507.21687 0 827300 -507.21687 -507.21687 1.3931119e-08 4.2087793e-08 7.6356633e-09 -7.9300991e-09 -507.21687 0 827353 -507.21687 -507.21687 -2.2121429e-08 -5.9283335e-08 7.0974452e-08 -7.8055404e-08 -507.21687 0 Loop time of 3.37262 on 1 procs for 827 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 = -507.214430629 -507.216870014 -507.216870014 Force two-norm initial, final = 0.72643 9.71659e-11 Force max component initial, final = 0.509853 6.17015e-11 Final line search alpha, max atom move = 1 6.17015e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7561 | 2.7561 | 2.7561 | 0.0 | 81.72 Neigh | 0.34951 | 0.34951 | 0.34951 | 0.0 | 10.36 Comm | 0.098153 | 0.098153 | 0.098153 | 0.0 | 2.91 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.03 Other | | 0.1675 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 242 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 : 827353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827353 -507.13835 -507.13835 -90.577587 -586.79611 -121.91415 436.97749 -507.13835 0 827400 -507.13985 -507.13985 9.3983706 57.508468 -8.1036504 -21.209706 -507.13985 0 827500 -507.13988 -507.13988 0.65671692 0.51184672 -0.66953335 2.1278374 -507.13988 0 827600 -507.13988 -507.13988 1.8888909 1.2701715 1.9238215 2.4726798 -507.13988 0 827700 -507.13988 -507.13988 -1.6103231 -2.5442967 -2.7996159 0.51294331 -507.13988 0 827800 -507.13988 -507.13988 -0.27423333 -0.2477599 -0.33988381 -0.23505628 -507.13988 0 827900 -507.13988 -507.13988 -6.0518522e-05 -0.00028960293 5.1749298e-05 5.6298067e-05 -507.13988 0 828000 -507.13988 -507.13988 -1.9006717e-06 -2.7811164e-05 1.1979487e-05 1.0129662e-05 -507.13988 0 828100 -507.13988 -507.13988 8.4660386e-08 -6.6580585e-08 1.6391748e-07 1.5664427e-07 -507.13988 0 828171 -507.13988 -507.13988 -4.4310977e-09 7.4166294e-09 -8.3519751e-09 -1.2357947e-08 -507.13988 0 Loop time of 2.71472 on 1 procs for 818 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 = -507.138352914 -507.139883478 -507.139883478 Force two-norm initial, final = 0.610915 1.4316e-11 Force max component initial, final = 0.463982 9.77085e-12 Final line search alpha, max atom move = 1 9.77085e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4866 | 2.4866 | 2.4866 | 0.0 | 91.60 Neigh | 0.037086 | 0.037086 | 0.037086 | 0.0 | 1.37 Comm | 0.049914 | 0.049914 | 0.049914 | 0.0 | 1.84 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.04 Other | | 0.1399 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828171 -507.07836 -507.07836 -80.481313 -446.67872 -119.98201 325.2168 -507.07836 0 828200 -507.0792 -507.0792 10.288866 16.7415 9.9356571 4.1894412 -507.0792 0 828300 -507.07926 -507.07926 -0.37894523 -2.3832707 1.1469114 0.099523572 -507.07926 0 828400 -507.07926 -507.07926 0.33989493 0.37471889 0.77640575 -0.13143985 -507.07926 0 828500 -507.07926 -507.07926 0.002558199 -0.0015446125 -0.0052228592 0.014442069 -507.07926 0 828600 -507.07926 -507.07926 6.573279e-07 0.0001081082 7.9361726e-05 -0.00018549794 -507.07926 0 828700 -507.07926 -507.07926 3.3221329e-08 7.0826665e-08 7.3163696e-08 -4.4326374e-08 -507.07926 0 828740 -507.07926 -507.07926 1.6346751e-09 6.587352e-10 3.4443352e-09 8.009549e-10 -507.07926 0 Loop time of 2.01297 on 1 procs for 569 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 = -507.078355126 -507.079259261 -507.079259261 Force two-norm initial, final = 0.466317 3.8847e-12 Force max component initial, final = 0.353246 2.72403e-12 Final line search alpha, max atom move = 1 2.72403e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8584 | 1.8584 | 1.8584 | 0.0 | 92.32 Neigh | 0.033313 | 0.033313 | 0.033313 | 0.0 | 1.65 Comm | 0.026834 | 0.026834 | 0.026834 | 0.0 | 1.33 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.04 Other | | 0.09356 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828740 -507.03622 -507.03622 -37.625061 -253.83716 -99.928846 240.89082 -507.03622 0 828800 -507.0367 -507.0367 14.050732 19.60089 28.644499 -6.093193 -507.0367 0 828900 -507.03671 -507.03671 -1.2754892 -2.6182491 -0.82346276 -0.38475579 -507.03671 0 829000 -507.03671 -507.03671 0.48155792 0.76096664 -0.40916241 1.0928695 -507.03671 0 829100 -507.03671 -507.03671 0.013334738 0.12976144 -0.13185123 0.042094012 -507.03671 0 829200 -507.03671 -507.03671 -0.0024268531 -0.0015172404 -0.0017052264 -0.0040580926 -507.03671 0 829300 -507.03671 -507.03671 -0.00018047092 0.00041704369 2.2833412e-05 -0.00098128986 -507.03671 0 829400 -507.03671 -507.03671 -2.3884871e-06 -1.5065425e-06 2.0188265e-05 -2.5847184e-05 -507.03671 0 829500 -507.03671 -507.03671 2.5410849e-07 1.0081561e-07 3.9434483e-07 2.6716505e-07 -507.03671 0 829600 -507.03671 -507.03671 -5.8579916e-09 -8.0237517e-09 6.875688e-09 -1.6425911e-08 -507.03671 0 829696 -507.03671 -507.03671 1.8404196e-10 -2.933054e-09 6.0336191e-09 -2.5484392e-09 -507.03671 0 Loop time of 2.60476 on 1 procs for 956 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 = -507.036220843 -507.036705945 -507.036705945 Force two-norm initial, final = 0.3036 5.88855e-12 Force max component initial, final = 0.200766 4.7725e-12 Final line search alpha, max atom move = 1 4.7725e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3764 | 2.3764 | 2.3764 | 0.0 | 91.23 Neigh | 0.023623 | 0.023623 | 0.023623 | 0.0 | 0.91 Comm | 0.05578 | 0.05578 | 0.05578 | 0.0 | 2.14 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0013478 | 0.0013478 | 0.0013478 | 0.0 | 0.05 Other | | 0.1474 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829696 -507.01259 -507.01259 -1.3163035 -86.813763 -72.30698 155.17183 -507.01259 0 829700 -507.01272 -507.01272 37.23995 60.242208 15.308077 36.169565 -507.01272 0 829800 -507.01278 -507.01278 -1.5313716 -1.8335575 -1.6113143 -1.1492428 -507.01278 0 829900 -507.01278 -507.01278 0.0022808928 0.011302458 0.0097755309 -0.014235311 -507.01278 0 830000 -507.01278 -507.01278 0.00011307164 0.00037110633 0.00034871029 -0.00038060171 -507.01278 0 830100 -507.01278 -507.01278 -4.3244279e-05 6.6673092e-05 -0.00019257902 -3.8269068e-06 -507.01278 0 830200 -507.01278 -507.01278 -2.9774662e-09 5.4743251e-09 3.2166708e-09 -1.7623394e-08 -507.01278 0 830300 -507.01278 -507.01278 7.0285403e-09 2.7164552e-08 -2.3880301e-08 1.780137e-08 -507.01278 0 830316 -507.01278 -507.01278 2.7509078e-10 -1.1615501e-08 4.236809e-09 8.2039648e-09 -507.01278 0 Loop time of 1.69529 on 1 procs for 620 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 = -507.012590153 -507.012775561 -507.012775561 Force two-norm initial, final = 0.162787 1.2518e-11 Force max component initial, final = 0.122743 9.1888e-12 Final line search alpha, max atom move = 1 9.1888e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5123 | 1.5123 | 1.5123 | 0.0 | 89.21 Neigh | 0.013206 | 0.013206 | 0.013206 | 0.0 | 0.78 Comm | 0.04394 | 0.04394 | 0.04394 | 0.0 | 2.59 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.04 Other | | 0.1249 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830316 -507.00648 -507.00648 3.8863414 13.205845 -49.822601 48.275781 -507.00648 0 830400 -507.0065 -507.0065 0.448247 0.31782865 0.48461404 0.54229832 -507.0065 0 830500 -507.0065 -507.0065 -0.0019905276 -0.027988425 0.038345356 -0.016328513 -507.0065 0 830600 -507.0065 -507.0065 -1.8390862e-05 -7.9593092e-05 4.2533728e-05 -1.8113221e-05 -507.0065 0 830700 -507.0065 -507.0065 6.4634162e-06 3.1674591e-06 3.5281204e-06 1.2694669e-05 -507.0065 0 830800 -507.0065 -507.0065 5.9803873e-09 -1.1908138e-08 -2.9878665e-08 5.9727964e-08 -507.0065 0 830896 -507.0065 -507.0065 3.5845405e-10 1.0228832e-09 -2.3484445e-09 2.4009234e-09 -507.0065 0 Loop time of 1.74349 on 1 procs for 580 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 = -507.006483301 -507.006501405 -507.006501405 Force two-norm initial, final = 0.058732 3.24625e-12 Force max component initial, final = 0.0394137 1.89933e-12 Final line search alpha, max atom move = 1 1.89933e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5624 | 1.5624 | 1.5624 | 0.0 | 89.61 Neigh | 0.0040212 | 0.0040212 | 0.0040212 | 0.0 | 0.23 Comm | 0.036924 | 0.036924 | 0.036924 | 0.0 | 2.12 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.04 Other | | 0.1393 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37282 ave 37282 max 37282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37282 Ave neighs/atom = 321.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830896 -507.01763 -507.01763 5.9348175 114.76097 -29.464634 -67.49188 -507.01763 0 830900 -507.01766 -507.01766 6.4745095 28.691742 82.247469 -91.515683 -507.01766 0 831000 -507.01768 -507.01768 -3.571302 -0.23340254 -6.2141798 -4.2663238 -507.01768 0 831100 -507.01768 -507.01768 1.2453432 2.2340815 0.62368751 0.87826055 -507.01768 0 831200 -507.01768 -507.01768 -0.055826135 0.07881112 -0.2981619 0.051872375 -507.01768 0 831300 -507.01768 -507.01768 -0.018690646 0.0012741307 -0.03591732 -0.021428749 -507.01768 0 831400 -507.01768 -507.01768 8.8322992e-05 -0.00049813082 0.00033218409 0.0004309157 -507.01768 0 831500 -507.01768 -507.01768 1.3793254e-07 -1.1297338e-07 -5.2324727e-07 1.0500183e-06 -507.01768 0 831545 -507.01768 -507.01768 1.1585568e-09 8.4508718e-10 2.6376634e-09 -7.0801106e-12 -507.01768 0 Loop time of 2.67896 on 1 procs for 649 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 = -507.017632078 -507.017679927 -507.017679927 Force two-norm initial, final = 0.111906 3.50596e-12 Force max component initial, final = 0.0907876 2.08666e-12 Final line search alpha, max atom move = 1 2.08666e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4637 | 2.4637 | 2.4637 | 0.0 | 91.97 Neigh | 0.0076013 | 0.0076013 | 0.0076013 | 0.0 | 0.28 Comm | 0.053707 | 0.053707 | 0.053707 | 0.0 | 2.00 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.03 Other | | 0.1529 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831545 -507.04801 -507.04801 1.650045 205.82841 -1.2356784 -199.6426 -507.04801 0 831600 -507.04829 -507.04829 -0.62973047 -0.27892893 -12.687583 11.07732 -507.04829 0 831700 -507.0483 -507.0483 -4.4153598 -4.2608309 -6.1157902 -2.8694582 -507.0483 0 831800 -507.0483 -507.0483 -1.5814515 1.1134185 -3.3695866 -2.4881864 -507.0483 0 831900 -507.0483 -507.0483 0.061635674 0.1274956 0.072420316 -0.015008896 -507.0483 0 832000 -507.0483 -507.0483 0.0012155357 0.0067587642 -0.0041308107 0.0010186535 -507.0483 0 832100 -507.0483 -507.0483 0.0016914326 -0.00070675509 -0.00035654217 0.0061375949 -507.0483 0 832200 -507.0483 -507.0483 3.3349924e-05 2.3159004e-05 2.4600152e-05 5.2290614e-05 -507.0483 0 832300 -507.0483 -507.0483 3.4866765e-08 -6.1868511e-07 6.2102908e-07 1.0225632e-07 -507.0483 0 832400 -507.0483 -507.0483 6.5270584e-10 -4.7561218e-09 5.8823816e-09 8.3185773e-10 -507.0483 0 832435 -507.0483 -507.0483 1.4814491e-09 5.8943469e-09 5.4719905e-09 -6.9219902e-09 -507.0483 0 Loop time of 3.8199 on 1 procs for 890 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 = -507.048008868 -507.048301749 -507.048301749 Force two-norm initial, final = 0.237782 8.46618e-12 Force max component initial, final = 0.162825 5.47576e-12 Final line search alpha, max atom move = 1 5.47576e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4122 | 3.4122 | 3.4122 | 0.0 | 89.33 Neigh | 0.060865 | 0.060865 | 0.060865 | 0.0 | 1.59 Comm | 0.10618 | 0.10618 | 0.10618 | 0.0 | 2.78 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.03 Other | | 0.2392 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832435 -507.09925 -507.09925 21.302585 354.81649 32.612566 -323.5213 -507.09925 0 832500 -507.09994 -507.09994 -0.6438865 4.4155261 1.6260685 -7.973254 -507.09994 0 832600 -507.09995 -507.09995 -0.62835405 1.2892803 -3.8635697 0.68922728 -507.09995 0 832700 -507.09995 -507.09995 1.7872001 2.4233682 2.1112054 0.82702677 -507.09995 0 832800 -507.09995 -507.09995 -0.1606644 -0.28682424 -0.8687917 0.67362273 -507.09995 0 832900 -507.09995 -507.09995 -0.0035179981 -0.0035664094 -0.0011564903 -0.0058310946 -507.09995 0 833000 -507.09995 -507.09995 0.0012482234 0.0014417417 0.0016604436 0.00064248503 -507.09995 0 833100 -507.09995 -507.09995 -7.3170606e-07 -2.1495679e-06 -5.8783318e-06 5.8327815e-06 -507.09995 0 833200 -507.09995 -507.09995 -1.541761e-07 -2.1916246e-07 -2.1553717e-07 -2.7828689e-08 -507.09995 0 833297 -507.09995 -507.09995 -1.3950243e-08 -1.4791427e-08 -9.0957575e-09 -1.7963543e-08 -507.09995 0 Loop time of 2.86128 on 1 procs for 862 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 = -507.099250295 -507.09994956 -507.09994956 Force two-norm initial, final = 0.395985 1.99945e-11 Force max component initial, final = 0.280656 1.42091e-11 Final line search alpha, max atom move = 1 1.42091e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4888 | 2.4888 | 2.4888 | 0.0 | 86.98 Neigh | 0.11225 | 0.11225 | 0.11225 | 0.0 | 3.92 Comm | 0.10155 | 0.10155 | 0.10155 | 0.0 | 3.55 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.04 Other | | 0.1573 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833297 -507.17103 -507.17103 37.297591 502.56999 56.688764 -447.36598 -507.17103 0 833300 -507.17126 -507.17126 -232.9925 -466.49376 313.17934 -545.66306 -507.17126 0 833400 -507.17229 -507.17229 11.958496 -3.4881109 32.699395 6.6642033 -507.17229 0 833500 -507.17229 -507.17229 -0.032420542 -0.84572144 1.5747573 -0.82629747 -507.17229 0 833600 -507.17229 -507.17229 0.78543528 -0.042287036 1.0329879 1.365605 -507.17229 0 833700 -507.17229 -507.17229 -0.16255773 -0.06573011 0.40805834 -0.83000142 -507.17229 0 833800 -507.17229 -507.17229 -0.017402241 0.07869072 0.00013550478 -0.13103295 -507.17229 0 833900 -507.17229 -507.17229 0.033149325 0.058516702 0.019881417 0.021049858 -507.17229 0 834000 -507.17229 -507.17229 -0.0025288313 0.0026839463 -0.01290884 0.0026384 -507.17229 0 834100 -507.17229 -507.17229 2.0995564e-07 3.2219611e-06 -7.2347939e-06 4.6426997e-06 -507.17229 0 834200 -507.17229 -507.17229 -2.4094735e-08 3.8246444e-09 -5.2576858e-08 -2.3531993e-08 -507.17229 0 834259 -507.17229 -507.17229 3.7039119e-09 1.0007408e-08 2.9052895e-09 -1.800962e-09 -507.17229 0 Loop time of 3.51861 on 1 procs for 962 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 = -507.171032184 -507.172293326 -507.172293326 Force two-norm initial, final = 0.553569 9.01069e-12 Force max component initial, final = 0.397469 7.91215e-12 Final line search alpha, max atom move = 1 7.91215e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2131 | 3.2131 | 3.2131 | 0.0 | 91.32 Neigh | 0.043382 | 0.043382 | 0.043382 | 0.0 | 1.23 Comm | 0.065348 | 0.065348 | 0.065348 | 0.0 | 1.86 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.03 Other | | 0.1954 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 834259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834259 -507.26176 -507.26176 28.185676 601.43239 62.437118 -579.31248 -507.26176 0 834300 -507.26369 -507.26369 30.854548 62.615113 -80.069666 110.0182 -507.26369 0 834400 -507.26378 -507.26378 -5.3610703 -9.2559328 -1.710824 -5.1164541 -507.26378 0 834500 -507.26378 -507.26378 -0.52024954 -0.65985344 1.633698 -2.5345932 -507.26378 0 834600 -507.26378 -507.26378 -1.2598297 -1.8407348 -1.6512344 -0.28751996 -507.26378 0 834700 -507.26378 -507.26378 -0.0087357461 -0.16166246 0.1031845 0.032270728 -507.26378 0 834800 -507.26378 -507.26378 0.00018932788 0.0013560944 -0.00031938802 -0.00046872274 -507.26378 0 834900 -507.26378 -507.26378 9.7148499e-05 -0.00062804321 0.00077913482 0.00014035388 -507.26378 0 835000 -507.26378 -507.26378 -3.5360826e-05 -4.1243007e-05 -3.1399241e-05 -3.3440229e-05 -507.26378 0 835093 -507.26378 -507.26378 2.7183017e-09 -3.3868554e-10 2.1578888e-09 6.335702e-09 -507.26378 0 Loop time of 2.82021 on 1 procs for 834 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 = -507.261755949 -507.263780812 -507.263780812 Force two-norm initial, final = 0.687402 9.26995e-12 Force max component initial, final = 0.475573 5.01014e-12 Final line search alpha, max atom move = 1 5.01014e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.564 | 2.564 | 2.564 | 0.0 | 90.92 Neigh | 0.071276 | 0.071276 | 0.071276 | 0.0 | 2.53 Comm | 0.051876 | 0.051876 | 0.051876 | 0.0 | 1.84 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.04 Other | | 0.1318 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 835093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835093 -507.36932 -507.36932 -11.114072 635.42223 63.104502 -731.86895 -507.36932 0 835100 -507.3715 -507.3715 -24.486112 -50.142588 25.718275 -49.034023 -507.3715 0 835200 -507.37236 -507.37236 -4.0568764 -11.462622 5.8113458 -6.5193533 -507.37236 0 835300 -507.37238 -507.37238 -1.1493782 -1.808474 0.35860327 -1.9982638 -507.37238 0 835400 -507.37238 -507.37238 -0.0025025671 -0.021789858 -0.0018009531 0.01608311 -507.37238 0 835500 -507.37238 -507.37238 -9.3994985e-07 -8.1750507e-06 -0.00010235441 0.00010770961 -507.37238 0 835600 -507.37238 -507.37238 1.0555352e-07 -1.0640696e-08 1.5568101e-07 1.7162023e-07 -507.37238 0 835700 -507.37238 -507.37238 3.0861828e-09 -1.0818912e-08 1.1787976e-08 8.2894843e-09 -507.37238 0 835717 -507.37238 -507.37238 2.3146438e-09 4.2385949e-09 -8.4983386e-10 3.5551705e-09 -507.37238 0 Loop time of 2.67585 on 1 procs for 624 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 = -507.369324237 -507.372375207 -507.372375207 Force two-norm initial, final = 0.800251 4.99436e-12 Force max component initial, final = 0.578592 3.34941e-12 Final line search alpha, max atom move = 1 3.34941e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3957 | 2.3957 | 2.3957 | 0.0 | 89.53 Neigh | 0.088249 | 0.088249 | 0.088249 | 0.0 | 3.30 Comm | 0.072253 | 0.072253 | 0.072253 | 0.0 | 2.70 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.03 Other | | 0.1187 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 835717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835717 -507.49183 -507.49183 -91.506955 599.01689 66.679376 -940.21713 -507.49183 0 835800 -507.49628 -507.49628 -5.8283734 8.7385263 2.2313103 -28.454957 -507.49628 0 835900 -507.49637 -507.49637 0.58473276 -0.68353474 -1.4598153 3.8975483 -507.49637 0 836000 -507.49637 -507.49637 0.52807603 -0.97020991 0.76478847 1.7896495 -507.49637 0 836100 -507.49637 -507.49637 0.058514858 0.10049285 0.08139352 -0.0063417922 -507.49637 0 836200 -507.49637 -507.49637 0.015930457 0.020014461 0.012798199 0.014978712 -507.49637 0 836300 -507.49637 -507.49637 0.00011544042 -0.00012566881 -0.00024546151 0.00071745157 -507.49637 0 836400 -507.49637 -507.49637 2.6522202e-07 1.6112892e-06 1.7861973e-06 -2.6018205e-06 -507.49637 0 836500 -507.49637 -507.49637 -9.0719389e-09 -2.21747e-09 -1.084512e-08 -1.4153227e-08 -507.49637 0 836523 -507.49637 -507.49637 2.0614726e-09 5.0475611e-10 -3.3905763e-09 9.0702379e-09 -507.49637 0 Loop time of 2.72516 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 = -507.491831084 -507.496370655 -507.496370655 Force two-norm initial, final = 0.922735 1.16617e-11 Force max component initial, final = 0.743116 7.16936e-12 Final line search alpha, max atom move = 1 7.16936e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4133 | 2.4133 | 2.4133 | 0.0 | 88.56 Neigh | 0.11476 | 0.11476 | 0.11476 | 0.0 | 4.21 Comm | 0.0642 | 0.0642 | 0.0642 | 0.0 | 2.36 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.04 Other | | 0.1317 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836523 -507.62874 -507.62874 -203.56382 504.91572 67.874535 -1183.4817 -507.62874 0 836600 -507.63507 -507.63507 -35.931035 -0.99947312 -63.849915 -42.943717 -507.63507 0 836700 -507.63513 -507.63513 0.90952019 -5.2006565 6.576876 1.352341 -507.63513 0 836800 -507.63513 -507.63513 -0.099796372 0.4040024 -0.31001147 -0.39338005 -507.63513 0 836900 -507.63513 -507.63513 -0.39824756 -0.83952314 -0.37012069 0.01490115 -507.63513 0 837000 -507.63513 -507.63513 0.00017239944 -0.001680141 0.0010435989 0.0011537404 -507.63513 0 837100 -507.63513 -507.63513 1.2514861e-06 8.1009313e-06 -2.2734271e-07 -4.1191304e-06 -507.63513 0 837200 -507.63513 -507.63513 -3.3111489e-08 -1.2888663e-08 7.4019885e-08 -1.6046569e-07 -507.63513 0 837214 -507.63513 -507.63513 -5.0005746e-08 -1.2845993e-08 -7.2477083e-08 -6.4694162e-08 -507.63513 0 Loop time of 2.32002 on 1 procs for 691 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 = -507.62874058 -507.635131867 -507.635131867 Force two-norm initial, final = 1.06506 9.27085e-11 Force max component initial, final = 0.935077 5.72463e-11 Final line search alpha, max atom move = 1 5.72463e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0963 | 2.0963 | 2.0963 | 0.0 | 90.36 Neigh | 0.0929 | 0.0929 | 0.0929 | 0.0 | 4.00 Comm | 0.030738 | 0.030738 | 0.030738 | 0.0 | 1.32 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.04 Other | | 0.0991 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837214 -507.78022 -507.78022 -307.14487 372.60932 58.588564 -1352.6325 -507.78022 0 837300 -507.7877 -507.7877 -21.474613 -44.479995 -10.357992 -9.5858511 -507.7877 0 837400 -507.78773 -507.78773 -1.681112 0.98887124 -2.3793571 -3.6528502 -507.78773 0 837500 -507.78773 -507.78773 0.94886726 1.0631531 0.69359964 1.089849 -507.78773 0 837600 -507.78773 -507.78773 -0.050347455 -0.036547876 -0.060701723 -0.053792765 -507.78773 0 837700 -507.78773 -507.78773 -9.7855971e-07 -6.9262198e-07 -6.3572556e-07 -1.6073316e-06 -507.78773 0 837800 -507.78773 -507.78773 -1.5700856e-09 3.5698201e-08 -1.0970233e-07 6.9293869e-08 -507.78773 0 837862 -507.78773 -507.78773 -7.2402505e-09 1.3755067e-08 -2.6792718e-08 -8.6830997e-09 -507.78773 0 Loop time of 2.61915 on 1 procs for 648 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 = -507.780222267 -507.787729021 -507.787729021 Force two-norm initial, final = 1.16184 2.64624e-11 Force max component initial, final = 1.0683 2.11529e-11 Final line search alpha, max atom move = 1 2.11529e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3168 | 2.3168 | 2.3168 | 0.0 | 88.45 Neigh | 0.073375 | 0.073375 | 0.073375 | 0.0 | 2.80 Comm | 0.057639 | 0.057639 | 0.057639 | 0.0 | 2.20 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.03 Other | | 0.1704 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837862 -507.94071 -507.94071 -287.84434 300.1735 100.23574 -1263.9423 -507.94071 0 837900 -507.9462 -507.9462 12.490484 18.225758 -7.5337031 26.779395 -507.9462 0 838000 -507.94647 -507.94647 -1.4278592 9.6830958 -9.224941 -4.7417326 -507.94647 0 838100 -507.94647 -507.94647 -0.55943808 0.73760818 -1.0979333 -1.3179891 -507.94647 0 838200 -507.94647 -507.94647 -0.69272968 -0.48622896 -1.097508 -0.49445209 -507.94647 0 838300 -507.94647 -507.94647 0.56461445 0.48285212 1.0055778 0.20541347 -507.94647 0 838400 -507.94647 -507.94647 0.0028135618 0.0036749141 0.0018548407 0.0029109307 -507.94647 0 838500 -507.94647 -507.94647 0.0083125649 0.011568018 0.0069556691 0.006414008 -507.94647 0 838600 -507.94647 -507.94647 6.3234949e-05 2.3294652e-05 7.8810279e-05 8.7599915e-05 -507.94647 0 838700 -507.94647 -507.94647 -8.6441691e-09 1.09988e-08 -1.1412719e-08 -2.5518588e-08 -507.94647 0 838762 -507.94647 -507.94647 -4.8459326e-09 -7.0486157e-09 -1.764948e-09 -5.724234e-09 -507.94647 0 Loop time of 3.74094 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 = -507.940705054 -507.946473784 -507.946473784 Force two-norm initial, final = 1.07747 9.35246e-12 Force max component initial, final = 0.997843 5.56224e-12 Final line search alpha, max atom move = 1 5.56224e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4328 | 3.4328 | 3.4328 | 0.0 | 91.76 Neigh | 0.071681 | 0.071681 | 0.071681 | 0.0 | 1.92 Comm | 0.062433 | 0.062433 | 0.062433 | 0.0 | 1.67 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.03 Other | | 0.1727 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37266 ave 37266 max 37266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37266 Ave neighs/atom = 321.259 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 : 838762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838762 -508.09531 -508.09531 -271.95054 163.95177 152.69099 -1132.4944 -508.09531 0 838800 -508.09911 -508.09911 154.0259 167.93319 206.84195 87.302562 -508.09911 0 838900 -508.0994 -508.0994 -13.539283 -20.649481 -13.669999 -6.2983671 -508.0994 0 839000 -508.0994 -508.0994 -0.23649163 0.39783552 -0.89919673 -0.20811366 -508.0994 0 839100 -508.0994 -508.0994 -0.0030347467 -0.004434731 0.015306653 -0.019976162 -508.0994 0 839200 -508.0994 -508.0994 -6.046589e-06 -0.00022738898 -6.4904148e-05 0.00027415336 -508.0994 0 839300 -508.0994 -508.0994 -3.2223997e-08 -3.5534381e-08 -4.7114263e-08 -1.4023346e-08 -508.0994 0 839375 -508.0994 -508.0994 -5.5944044e-10 3.5538829e-10 -1.3504774e-09 -6.8323224e-10 -508.0994 0 Loop time of 2.7193 on 1 procs for 613 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 = -508.095308951 -508.099402561 -508.099402561 Force two-norm initial, final = 0.952635 2.38709e-12 Force max component initial, final = 0.893815 1.06557e-12 Final line search alpha, max atom move = 1 1.06557e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3601 | 2.3601 | 2.3601 | 0.0 | 86.79 Neigh | 0.16343 | 0.16343 | 0.16343 | 0.0 | 6.01 Comm | 0.04204 | 0.04204 | 0.04204 | 0.0 | 1.55 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.03 Other | | 0.1527 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37274 ave 37274 max 37274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37274 Ave neighs/atom = 321.328 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 : 839375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839375 -508.23384 -508.23384 -269.02136 -44.553292 240.21357 -1002.7244 -508.23384 0 839400 -508.23632 -508.23632 -4.2487986 67.598318 8.9634363 -89.30815 -508.23632 0 839500 -508.23661 -508.23661 -1.4216479 -10.994105 -0.7580698 7.4872312 -508.23661 0 839600 -508.23662 -508.23662 -4.4058014 -5.2585327 -5.1677483 -2.7911232 -508.23662 0 839700 -508.23662 -508.23662 1.3385565 0.42724354 -0.58653342 4.1749593 -508.23662 0 839800 -508.23662 -508.23662 -0.074263903 0.017167904 -0.21309644 -0.026863169 -508.23662 0 839900 -508.23662 -508.23662 -0.067422213 0.059402184 -0.12228817 -0.13938065 -508.23662 0 840000 -508.23662 -508.23662 -0.094758662 0.0074810424 -0.20666861 -0.085088422 -508.23662 0 840100 -508.23662 -508.23662 0.00016137315 -0.003215232 0.018604823 -0.014905472 -508.23662 0 840200 -508.23662 -508.23662 5.9320755e-06 6.2838389e-06 5.7673371e-06 5.7450505e-06 -508.23662 0 840300 -508.23662 -508.23662 -1.5766983e-09 -7.1243854e-09 -1.5148539e-09 3.9091445e-09 -508.23662 0 840390 -508.23662 -508.23662 -3.8692718e-10 3.0324792e-10 -7.732799e-09 6.2687695e-09 -508.23662 0 Loop time of 4.03532 on 1 procs for 1015 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 = -508.233838497 -508.236622951 -508.236622951 Force two-norm initial, final = 0.845956 8.48485e-12 Force max component initial, final = 0.79123 6.09992e-12 Final line search alpha, max atom move = 1 6.09992e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5282 | 3.5282 | 3.5282 | 0.0 | 87.43 Neigh | 0.16542 | 0.16542 | 0.16542 | 0.0 | 4.10 Comm | 0.08651 | 0.08651 | 0.08651 | 0.0 | 2.14 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.03 Other | | 0.2538 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37254 ave 37254 max 37254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37254 Ave neighs/atom = 321.155 Neighbor list builds = 109 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 : 840390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840390 -508.34869 -508.34869 -290.84412 -316.43719 320.28264 -876.3778 -508.34869 0 840400 -508.35031 -508.35031 221.39076 148.99759 351.28307 163.89163 -508.35031 0 840500 -508.35064 -508.35064 2.3861669 -3.6470161 12.083473 -1.2779559 -508.35064 0 840600 -508.35064 -508.35064 -1.7266512 -2.2105369 -0.59499614 -2.3744207 -508.35064 0 840700 -508.35064 -508.35064 0.2490369 -0.091259638 0.83200645 0.0063638923 -508.35064 0 840800 -508.35064 -508.35064 1.2556112 1.9159982 1.2754567 0.57537863 -508.35064 0 840900 -508.35064 -508.35064 0.026026322 0.031444278 0.067380308 -0.020745621 -508.35064 0 841000 -508.35064 -508.35064 -3.8104185e-05 0.00049826268 0.00017484215 -0.00078741738 -508.35064 0 841100 -508.35064 -508.35064 5.6047835e-07 -7.5041502e-06 -1.0211803e-05 1.9397388e-05 -508.35064 0 841200 -508.35064 -508.35064 -2.1455794e-07 -3.6532934e-07 -1.6827304e-07 -1.1007143e-07 -508.35064 0 841225 -508.35064 -508.35064 5.9994192e-09 9.1096317e-09 -2.1777001e-09 1.1066326e-08 -508.35064 0 Loop time of 3.28657 on 1 procs for 835 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 = -508.348691529 -508.350643166 -508.350643166 Force two-norm initial, final = 0.79899 1.54539e-11 Force max component initial, final = 0.691414 8.73159e-12 Final line search alpha, max atom move = 1 8.73159e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9939 | 2.9939 | 2.9939 | 0.0 | 91.09 Neigh | 0.078974 | 0.078974 | 0.078974 | 0.0 | 2.40 Comm | 0.075963 | 0.075963 | 0.075963 | 0.0 | 2.31 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.03 Other | | 0.1365 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 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 : 841225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841225 -508.43529 -508.43529 -282.99445 -531.09949 379.24091 -697.12478 -508.43529 0 841300 -508.4365 -508.4365 -11.743427 -2.8333914 1.4394634 -33.836352 -508.4365 0 841400 -508.43654 -508.43654 -9.97037 -11.050524 -17.109904 -1.7506826 -508.43654 0 841500 -508.43654 -508.43654 3.2556883 4.265086 5.6435556 -0.14157679 -508.43654 0 841600 -508.43654 -508.43654 0.72992998 0.91237396 0.51288347 0.76453252 -508.43654 0 841700 -508.43654 -508.43654 -0.047604949 -0.009080456 0.24581253 -0.37954692 -508.43654 0 841800 -508.43654 -508.43654 -0.26587631 -0.5791966 0.29062404 -0.50905637 -508.43654 0 841900 -508.43654 -508.43654 -0.0066225644 -0.00022136585 -0.045670838 0.026024511 -508.43654 0 842000 -508.43654 -508.43654 0.0002966699 0.0049699945 -0.0046271332 0.00054714844 -508.43654 0 842100 -508.43654 -508.43654 -3.9909026e-07 -3.5317746e-07 -2.9159731e-07 -5.5249601e-07 -508.43654 0 842200 -508.43654 -508.43654 -6.7677597e-09 -8.728964e-09 -6.1223768e-09 -5.4519382e-09 -508.43654 0 842277 -508.43654 -508.43654 -7.7032648e-10 1.0330304e-10 -3.3040983e-10 -2.0838726e-09 -508.43654 0 Loop time of 4.36951 on 1 procs for 1052 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 = -508.435290122 -508.436539461 -508.436539461 Force two-norm initial, final = 0.766121 2.12528e-12 Force max component initial, final = 0.5499 1.64386e-12 Final line search alpha, max atom move = 1 1.64386e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7656 | 3.7656 | 3.7656 | 0.0 | 86.18 Neigh | 0.24659 | 0.24659 | 0.24659 | 0.0 | 5.64 Comm | 0.082381 | 0.082381 | 0.082381 | 0.0 | 1.89 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.03 Other | | 0.2734 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37234 ave 37234 max 37234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37234 Ave neighs/atom = 320.983 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 : 842277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842277 -508.49001 -508.49001 -201.57544 -613.84269 433.03071 -423.91434 -508.49001 0 842300 -508.4905 -508.4905 51.935483 52.372056 2.3745957 101.0598 -508.4905 0 842400 -508.49055 -508.49055 -6.4759733 -10.256645 -17.477443 8.3061678 -508.49055 0 842500 -508.49055 -508.49055 1.8350587 0.69015842 4.6386642 0.17635347 -508.49055 0 842600 -508.49055 -508.49055 -0.30826294 -1.4244335 0.12538854 0.37425617 -508.49055 0 842700 -508.49055 -508.49055 -0.061721184 -0.24560793 -0.25576675 0.31621113 -508.49055 0 842800 -508.49055 -508.49055 0.00023932459 0.00094730404 -3.7484081e-05 -0.00019184619 -508.49055 0 842900 -508.49055 -508.49055 -1.4453793e-05 -8.5053476e-05 1.9314142e-05 2.2377956e-05 -508.49055 0 843000 -508.49055 -508.49055 1.6926309e-06 1.5789895e-06 2.1634647e-06 1.3354386e-06 -508.49055 0 843100 -508.49055 -508.49055 -8.2510972e-10 -5.7794409e-10 -6.4928623e-09 4.5954772e-09 -508.49055 0 843129 -508.49055 -508.49055 4.4234606e-10 5.4347464e-11 -1.9372272e-09 3.2099179e-09 -508.49055 0 Loop time of 3.41983 on 1 procs for 852 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 = -508.490006833 -508.490553574 -508.490553574 Force two-norm initial, final = 0.685301 3.63488e-12 Force max component initial, final = 0.484129 2.53164e-12 Final line search alpha, max atom move = 1 2.53164e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9739 | 2.9739 | 2.9739 | 0.0 | 86.96 Neigh | 0.20397 | 0.20397 | 0.20397 | 0.0 | 5.96 Comm | 0.059882 | 0.059882 | 0.059882 | 0.0 | 1.75 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.03 Other | | 0.1807 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 843129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843129 -508.51068 -508.51068 -59.935827 -567.58394 488.06829 -100.29183 -508.51068 0 843200 -508.51083 -508.51083 10.237036 7.4222973 12.331467 10.957345 -508.51083 0 843300 -508.51083 -508.51083 -1.9949534 -1.4541461 -1.5553693 -2.9753449 -508.51083 0 843400 -508.51083 -508.51083 -0.29345843 -0.24809819 -1.0356167 0.40333956 -508.51083 0 843500 -508.51083 -508.51083 -0.096528074 -0.049230004 -0.11257911 -0.12777511 -508.51083 0 843600 -508.51083 -508.51083 0.0036543983 0.030680512 0.046684046 -0.066401362 -508.51083 0 843700 -508.51083 -508.51083 -0.0002209289 -0.0001364433 -0.00030643485 -0.00021990855 -508.51083 0 843800 -508.51083 -508.51083 1.29956e-06 1.7322051e-06 9.0860112e-07 1.2578739e-06 -508.51083 0 843900 -508.51083 -508.51083 -4.4102855e-07 -3.882828e-07 -6.0279158e-07 -3.3201126e-07 -508.51083 0 843944 -508.51083 -508.51083 -7.3639574e-09 -1.493509e-08 -8.9021958e-09 1.7454139e-09 -508.51083 0 Loop time of 2.22315 on 1 procs for 815 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.510676138 -508.510834298 -508.510834298 Force two-norm initial, final = 0.596102 1.4763e-11 Force max component initial, final = 0.447594 1.17806e-11 Final line search alpha, max atom move = 1 1.17806e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0541 | 2.0541 | 2.0541 | 0.0 | 92.39 Neigh | 0.012654 | 0.012654 | 0.012654 | 0.0 | 0.57 Comm | 0.055065 | 0.055065 | 0.055065 | 0.0 | 2.48 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.04 Other | | 0.1002 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843944 -508.49809 -508.49809 75.502459 -482.59879 537.74859 171.35757 -508.49809 0 844000 -508.49829 -508.49829 2.2699712 1.6951763 0.99173757 4.1229997 -508.49829 0 844100 -508.49829 -508.49829 -0.82754823 0.078604776 -1.2563215 -1.3049279 -508.49829 0 844163 -508.49829 -508.49829 0.081352901 0.0778755 0.085173636 0.081009567 -508.49829 0 Loop time of 0.911917 on 1 procs for 219 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 = -508.498094276 -508.498291992 -508.498291992 Force two-norm initial, final = 0.586951 0.000154818 Force max component initial, final = 0.424052 6.7151e-05 Final line search alpha, max atom move = 1 6.7151e-05 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7864 | 0.7864 | 0.7864 | 0.0 | 86.24 Neigh | 0.061724 | 0.061724 | 0.061724 | 0.0 | 6.77 Comm | 0.0091484 | 0.0091484 | 0.0091484 | 0.0 | 1.00 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.03 Other | | 0.05434 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844163 -508.45524 -508.45524 150.93561 -433.31705 570.53003 315.59385 -508.45524 0 844200 -508.45555 -508.45555 5.037731 9.2046905 4.5702484 1.3382541 -508.45555 0 844300 -508.45556 -508.45556 0.19283795 0.22854797 0.077365061 0.27260083 -508.45556 0 844400 -508.45556 -508.45556 -0.2090316 -0.29724298 -0.45132613 0.1214743 -508.45556 0 844500 -508.45556 -508.45556 0.020865296 -0.0064802284 0.022262611 0.046813506 -508.45556 0 844600 -508.45556 -508.45556 1.6407045e-05 2.4988818e-05 -0.0002284548 0.00025268712 -508.45556 0 844700 -508.45556 -508.45556 1.9432659e-07 1.6194806e-06 2.3771403e-06 -3.4136411e-06 -508.45556 0 844800 -508.45556 -508.45556 -1.0992544e-08 -4.8074332e-08 -2.1368555e-08 3.6465254e-08 -508.45556 0 844856 -508.45556 -508.45556 2.5803358e-09 1.109981e-09 8.5169386e-09 -1.8859124e-09 -508.45556 0 Loop time of 2.62363 on 1 procs for 693 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 = -508.455243198 -508.455560991 -508.455560991 Force two-norm initial, final = 0.620165 7.41365e-12 Force max component initial, final = 0.449922 6.71535e-12 Final line search alpha, max atom move = 1 6.71535e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.393 | 2.393 | 2.393 | 0.0 | 91.21 Neigh | 0.017431 | 0.017431 | 0.017431 | 0.0 | 0.66 Comm | 0.055998 | 0.055998 | 0.055998 | 0.0 | 2.13 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.03 Other | | 0.1562 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844856 -508.38621 -508.38621 178.10439 -412.26737 579.75812 366.82242 -508.38621 0 844900 -508.38655 -508.38655 -0.96822021 -1.6390619 1.4497867 -2.7153855 -508.38655 0 845000 -508.38657 -508.38657 0.17147725 0.74621045 -0.45156123 0.21978252 -508.38657 0 845100 -508.38657 -508.38657 0.15124664 0.094023449 -0.5500289 0.90974536 -508.38657 0 845200 -508.38657 -508.38657 0.056016178 0.34299111 -0.36536082 0.19041825 -508.38657 0 845300 -508.38657 -508.38657 0.0013850296 -0.0013050274 0.0020612614 0.0033988547 -508.38657 0 845375 -508.38657 -508.38657 -0.00010288912 -9.6315097e-05 -0.00010691569 -0.00010543657 -508.38657 0 Loop time of 2.01429 on 1 procs for 519 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 = -508.386213577 -508.386567788 -508.386567788 Force two-norm initial, final = 0.634217 1.4524e-07 Force max component initial, final = 0.457237 8.43087e-08 Final line search alpha, max atom move = 1 8.43087e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8591 | 1.8591 | 1.8591 | 0.0 | 92.30 Neigh | 0.014107 | 0.014107 | 0.014107 | 0.0 | 0.70 Comm | 0.046129 | 0.046129 | 0.046129 | 0.0 | 2.29 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.03 Other | | 0.09414 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 845375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845375 -508.29838 -508.29838 226.731 -328.34806 558.7086 449.83246 -508.29838 0 845400 -508.29884 -508.29884 60.737712 44.72186 91.565712 45.925563 -508.29884 0 845500 -508.2989 -508.2989 -0.0027606422 0.090529098 0.14545456 -0.24426559 -508.2989 0 845600 -508.2989 -508.2989 0.33567103 0.21684265 0.31964072 0.47052973 -508.2989 0 845700 -508.2989 -508.2989 0.007417189 -0.073640106 0.029875628 0.066016044 -508.2989 0 845800 -508.2989 -508.2989 -3.0363502e-05 4.286687e-06 -3.3068856e-05 -6.2308337e-05 -508.2989 0 845900 -508.2989 -508.2989 -9.8894863e-08 5.0042807e-07 -6.8019839e-07 -1.1691426e-07 -508.2989 0 846000 -508.2989 -508.2989 6.4111007e-10 -1.3728962e-10 1.700654e-09 3.5996587e-10 -508.2989 0 846092 -508.2989 -508.2989 2.1117318e-09 5.4655421e-09 -4.1418627e-09 5.0115158e-09 -508.2989 0 Loop time of 2.83059 on 1 procs for 717 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.298381651 -508.298896736 -508.298896736 Force two-norm initial, final = 0.627507 6.96701e-12 Force max component initial, final = 0.440681 4.31244e-12 Final line search alpha, max atom move = 1 4.31244e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4562 | 2.4562 | 2.4562 | 0.0 | 86.77 Neigh | 0.06369 | 0.06369 | 0.06369 | 0.0 | 2.25 Comm | 0.086261 | 0.086261 | 0.086261 | 0.0 | 3.05 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.03 Other | | 0.2234 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 846092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846092 -508.20597 -508.20597 347.35939 -94.916961 500.67365 636.32149 -508.20597 0 846100 -508.20679 -508.20679 14.617666 20.372933 -11.764331 35.244394 -508.20679 0 846200 -508.20718 -508.20718 11.067083 23.093364 5.9269532 4.1809311 -508.20718 0 846300 -508.20718 -508.20718 -1.9778169 -2.261948 -1.2507711 -2.4207316 -508.20718 0 846400 -508.20718 -508.20718 0.5212031 -0.44901211 0.55121216 1.4614093 -508.20718 0 846500 -508.20718 -508.20718 -0.36826631 -0.40167867 -0.41626806 -0.2868522 -508.20718 0 846600 -508.20718 -508.20718 -0.079332833 -0.034841136 -0.1017671 -0.10139026 -508.20718 0 846700 -508.20718 -508.20718 -0.079877255 -0.0026598817 -0.32794333 0.090971443 -508.20718 0 846800 -508.20718 -508.20718 -0.0089906291 -0.021292629 0.012513035 -0.018192294 -508.20718 0 846900 -508.20718 -508.20718 4.9100838e-06 -1.8899476e-05 2.5779214e-05 7.8505137e-06 -508.20718 0 847000 -508.20718 -508.20718 -5.4281312e-09 -2.5551437e-07 2.3316307e-07 6.0669035e-09 -508.20718 0 847100 -508.20718 -508.20718 9.2210351e-09 1.6809215e-08 7.9838976e-09 2.8699925e-09 -508.20718 0 847168 -508.20718 -508.20718 4.8383385e-09 7.6322396e-10 5.9925942e-09 7.7591972e-09 -508.20718 0 Loop time of 3.8202 on 1 procs for 1076 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 = -508.20596511 -508.20718331 -508.20718331 Force two-norm initial, final = 0.657503 8.27802e-12 Force max component initial, final = 0.501968 6.12123e-12 Final line search alpha, max atom move = 1 6.12123e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4615 | 3.4615 | 3.4615 | 0.0 | 90.61 Neigh | 0.054993 | 0.054993 | 0.054993 | 0.0 | 1.44 Comm | 0.069894 | 0.069894 | 0.069894 | 0.0 | 1.83 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0012684 | 0.0012684 | 0.0012684 | 0.0 | 0.03 Other | | 0.2322 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847168 -508.12728 -508.12728 391.80724 86.187173 402.7295 686.50503 -508.12728 0 847200 -508.12881 -508.12881 -23.351803 9.8897074 -38.923775 -41.021342 -508.12881 0 847300 -508.12889 -508.12889 -2.7681726 -14.020186 6.9435925 -1.2279241 -508.12889 0 847400 -508.12889 -508.12889 -0.30698945 -0.28018588 -0.60344112 -0.037341345 -508.12889 0 847500 -508.12889 -508.12889 -0.12032425 -0.37090077 0.036428378 -0.026500367 -508.12889 0 847600 -508.12889 -508.12889 0.0076984498 0.014698817 0.0093519764 -0.00095544398 -508.12889 0 847700 -508.12889 -508.12889 -9.1142886e-06 0.00016062575 -0.00012222664 -6.5741972e-05 -508.12889 0 847800 -508.12889 -508.12889 -1.1703054e-06 -1.0091622e-06 -1.2934849e-06 -1.2082693e-06 -508.12889 0 847900 -508.12889 -508.12889 -1.2799306e-08 1.6440038e-09 -2.1395895e-08 -1.8646028e-08 -508.12889 0 847948 -508.12889 -508.12889 3.6688583e-10 -1.0737015e-08 1.3271716e-08 -1.4340443e-09 -508.12889 0 Loop time of 3.10836 on 1 procs for 780 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 = -508.127282039 -508.128890578 -508.128890578 Force two-norm initial, final = 0.651372 1.56619e-11 Force max component initial, final = 0.541686 1.04744e-11 Final line search alpha, max atom move = 1 1.04744e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8373 | 2.8373 | 2.8373 | 0.0 | 91.28 Neigh | 0.066995 | 0.066995 | 0.066995 | 0.0 | 2.16 Comm | 0.04144 | 0.04144 | 0.04144 | 0.0 | 1.33 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.03 Other | | 0.1615 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 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 : 847948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847948 -508.06986 -508.06986 242.97712 -8.0077845 273.10765 463.8315 -508.06986 0 848000 -508.07062 -508.07062 -9.48637 -15.782127 2.278493 -14.955476 -508.07062 0 848100 -508.07065 -508.07065 -1.7125074 0.23482057 -4.4409324 -0.9314105 -508.07065 0 848200 -508.07066 -508.07066 -1.8457494 -3.6793027 -3.08319 1.2252446 -508.07066 0 848300 -508.07066 -508.07066 -0.40149557 -0.6776818 -1.3181698 0.79136488 -508.07066 0 848400 -508.07066 -508.07066 0.69186615 1.1192833 0.16773081 0.7885843 -508.07066 0 848500 -508.07066 -508.07066 0.26704246 0.4216858 -0.025777792 0.40521936 -508.07066 0 848600 -508.07066 -508.07066 0.033315147 0.045217661 0.027382111 0.027345669 -508.07066 0 848700 -508.07066 -508.07066 0.0027270173 0.010029753 0.0069461395 -0.008794841 -508.07066 0 848800 -508.07066 -508.07066 4.5922336e-07 -9.1909086e-06 -2.4562969e-06 1.3024876e-05 -508.07066 0 848900 -508.07066 -508.07066 -7.5826218e-07 -9.2028803e-07 -8.4693745e-07 -5.0756104e-07 -508.07066 0 849000 -508.07066 -508.07066 3.545119e-08 1.4846368e-08 4.663403e-08 4.4873173e-08 -508.07066 0 849031 -508.07066 -508.07066 2.2980664e-09 3.1538702e-09 3.3751105e-09 3.652186e-10 -508.07066 0 Loop time of 3.59806 on 1 procs for 1083 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 = -508.069858374 -508.070655572 -508.070655572 Force two-norm initial, final = 0.43891 4.49891e-12 Force max component initial, final = 0.366092 2.66428e-12 Final line search alpha, max atom move = 1 2.66428e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2178 | 3.2178 | 3.2178 | 0.0 | 89.43 Neigh | 0.11482 | 0.11482 | 0.11482 | 0.0 | 3.19 Comm | 0.057487 | 0.057487 | 0.057487 | 0.0 | 1.60 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0012965 | 0.0012965 | 0.0012965 | 0.0 | 0.04 Other | | 0.2064 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37426 ave 37426 max 37426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37426 Ave neighs/atom = 322.638 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 : 849031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849031 -508.03172 -508.03172 76.50145 -115.74021 136.96257 208.28199 -508.03172 0 849100 -508.03189 -508.03189 -2.6917666 -3.2682649 -7.5151705 2.7081357 -508.03189 0 849200 -508.03189 -508.03189 -0.24990145 -0.96184009 -1.0434947 1.2556305 -508.03189 0 849300 -508.03189 -508.03189 0.080436982 0.28570401 -0.27344192 0.22904886 -508.03189 0 849400 -508.03189 -508.03189 -0.091212419 0.13907273 0.10637254 -0.51908253 -508.03189 0 849500 -508.03189 -508.03189 2.6356644e-05 0.0003643011 2.3667192e-06 -0.00028759788 -508.03189 0 849600 -508.03189 -508.03189 1.0442559e-05 8.004922e-06 1.4389479e-05 8.9332758e-06 -508.03189 0 849700 -508.03189 -508.03189 5.8712944e-08 4.5965092e-08 -2.4103887e-09 1.3258413e-07 -508.03189 0 849728 -508.03189 -508.03189 8.2491276e-09 7.2435796e-09 5.1328839e-09 1.2370919e-08 -508.03189 0 Loop time of 1.76803 on 1 procs for 697 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 = -508.03171508 -508.031894068 -508.031894068 Force two-norm initial, final = 0.222692 1.70787e-11 Force max component initial, final = 0.164425 9.76593e-12 Final line search alpha, max atom move = 1 9.76593e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5691 | 1.5691 | 1.5691 | 0.0 | 88.75 Neigh | 0.029319 | 0.029319 | 0.029319 | 0.0 | 1.66 Comm | 0.028588 | 0.028588 | 0.028588 | 0.0 | 1.62 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.05 Other | | 0.14 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849728 -508.01217 -508.01217 -24.063525 -84.443056 13.787179 -1.5346972 -508.01217 0 849800 -508.01218 -508.01218 1.2915143 1.7036044 2.3616461 -0.19070763 -508.01218 0 849900 -508.01218 -508.01218 -1.1230041 -2.0004762 -0.64481286 -0.72372334 -508.01218 0 850000 -508.01218 -508.01218 -1.126424 -1.5792344 -0.60495894 -1.1950787 -508.01218 0 850100 -508.01218 -508.01218 0.37600468 0.49166344 0.29374605 0.34260456 -508.01218 0 850200 -508.01218 -508.01218 -0.010823091 -0.023387254 -0.077137805 0.068055785 -508.01218 0 850300 -508.01218 -508.01218 0.00035868396 0.00019060026 0.00032675465 0.00055869697 -508.01218 0 850400 -508.01218 -508.01218 -5.1230725e-08 2.2749627e-07 1.1552617e-07 -4.9671462e-07 -508.01218 0 850500 -508.01218 -508.01218 -1.9189638e-08 7.134011e-09 -1.2981372e-08 -5.1721553e-08 -508.01218 0 850528 -508.01218 -508.01218 7.7229427e-10 5.5070116e-09 3.3509378e-09 -6.5410666e-09 -508.01218 0 Loop time of 2.41907 on 1 procs for 800 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 = -508.012166781 -508.012183051 -508.012183051 Force two-norm initial, final = 0.0693462 1.24789e-11 Force max component initial, final = 0.066667 5.16401e-12 Final line search alpha, max atom move = 1 5.16401e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1628 | 2.1628 | 2.1628 | 0.0 | 89.41 Neigh | 0.0020571 | 0.0020571 | 0.0020571 | 0.0 | 0.09 Comm | 0.056952 | 0.056952 | 0.056952 | 0.0 | 2.35 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.04 Other | | 0.196 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 850528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850528 -508.0124 -508.0124 -114.89124 -53.647902 -109.08109 -181.94474 -508.0124 0 850600 -508.01263 -508.01263 -7.3387664 -9.9081928 4.6466785 -16.754785 -508.01263 0 850700 -508.01263 -508.01263 1.0010199 2.3763325 -0.79424572 1.4209728 -508.01263 0 850800 -508.01263 -508.01263 1.1367266 0.31865191 1.0197593 2.0717686 -508.01263 0 850900 -508.01263 -508.01263 0.0067403875 0.058277004 0.06445011 -0.10250595 -508.01263 0 851000 -508.01263 -508.01263 -8.3653123e-06 0.00052638992 -0.00022338509 -0.00032810077 -508.01263 0 851100 -508.01263 -508.01263 -3.5437445e-08 4.6223338e-06 3.861012e-06 -8.5896582e-06 -508.01263 0 851200 -508.01263 -508.01263 7.6181076e-08 6.677817e-08 9.6757145e-08 6.5007914e-08 -508.01263 0 851239 -508.01263 -508.01263 1.2280752e-10 1.8154068e-09 4.784996e-10 -1.9254839e-09 -508.01263 0 Loop time of 1.77821 on 1 procs for 711 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 = -508.012404774 -508.012632104 -508.012632104 Force two-norm initial, final = 0.183135 4.71676e-12 Force max component initial, final = 0.143641 1.52007e-12 Final line search alpha, max atom move = 1 1.52007e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5984 | 1.5984 | 1.5984 | 0.0 | 89.89 Neigh | 0.030647 | 0.030647 | 0.030647 | 0.0 | 1.72 Comm | 0.044839 | 0.044839 | 0.044839 | 0.0 | 2.52 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.05 Other | | 0.1033 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851239 -508.03472 -508.03472 -229.04862 -107.64512 -236.93778 -342.56297 -508.03472 0 851300 -508.0355 -508.0355 4.1844736 -6.4654883 -0.098224098 19.117133 -508.0355 0 851400 -508.03552 -508.03552 -0.35925028 -0.24315602 -0.31106675 -0.52352808 -508.03552 0 851500 -508.03552 -508.03552 -0.17120834 -0.15926523 -0.17008728 -0.18427252 -508.03552 0 851600 -508.03552 -508.03552 -0.033192855 -0.4902064 0.37043797 0.020189868 -508.03552 0 851700 -508.03552 -508.03552 0.001894251 0.0031310556 0.001431944 0.0011197533 -508.03552 0 851800 -508.03552 -508.03552 4.8528544e-06 -0.00013958609 5.8171715e-05 9.5972939e-05 -508.03552 0 851900 -508.03552 -508.03552 -4.906877e-06 -3.0098931e-06 -7.496837e-06 -4.2139009e-06 -508.03552 0 852000 -508.03552 -508.03552 -2.1256534e-07 -2.2109376e-07 -2.9209412e-07 -1.2450815e-07 -508.03552 0 852006 -508.03552 -508.03552 -4.2360626e-08 -9.4242661e-10 -2.0568542e-08 -1.0557091e-07 -508.03552 0 Loop time of 3.11945 on 1 procs for 767 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 = -508.034716407 -508.035520793 -508.035520793 Force two-norm initial, final = 0.357948 8.94012e-11 Force max component initial, final = 0.270415 8.33304e-11 Final line search alpha, max atom move = 1 8.33304e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.806 | 2.806 | 2.806 | 0.0 | 89.95 Neigh | 0.061204 | 0.061204 | 0.061204 | 0.0 | 1.96 Comm | 0.070307 | 0.070307 | 0.070307 | 0.0 | 2.25 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.03 Other | | 0.1808 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852006 -508.07996 -508.07996 -271.51688 -59.014651 -352.70195 -402.83404 -508.07996 0 852100 -508.08115 -508.08115 14.765141 26.036966 6.3705333 11.887922 -508.08115 0 852200 -508.08116 -508.08116 -0.39147852 1.4123421 -1.1700308 -1.4167469 -508.08116 0 852300 -508.08116 -508.08116 0.23449906 1.7055127 -0.47570849 -0.52630707 -508.08116 0 852400 -508.08116 -508.08116 0.0092259552 -0.030996809 0.10707262 -0.048397945 -508.08116 0 852500 -508.08116 -508.08116 0.00035809867 0.0040865588 -0.0015131993 -0.0014990634 -508.08116 0 852600 -508.08116 -508.08116 4.298333e-06 2.0965333e-05 -1.3144057e-05 5.0737231e-06 -508.08116 0 852700 -508.08116 -508.08116 2.5540565e-06 2.0744386e-06 3.3471449e-06 2.2405861e-06 -508.08116 0 852800 -508.08116 -508.08116 3.8841401e-09 2.7805972e-09 -1.2527077e-09 1.0124531e-08 -508.08116 0 852867 -508.08116 -508.08116 -2.0511022e-08 5.9249067e-09 -1.1719227e-08 -5.5738744e-08 -508.08116 0 Loop time of 3.22263 on 1 procs for 861 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 = -508.079955391 -508.081156196 -508.081156196 Force two-norm initial, final = 0.448636 4.55237e-11 Force max component initial, final = 0.317921 4.39861e-11 Final line search alpha, max atom move = 1 4.39861e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.905 | 2.905 | 2.905 | 0.0 | 90.14 Neigh | 0.028557 | 0.028557 | 0.028557 | 0.0 | 0.89 Comm | 0.067474 | 0.067474 | 0.067474 | 0.0 | 2.09 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.03 Other | | 0.2203 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 852867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852867 -508.13932 -508.13932 -105.55929 277.73387 -441.87484 -152.53689 -508.13932 0 852900 -508.13975 -508.13975 -32.695316 -15.588166 -42.379825 -40.117958 -508.13975 0 853000 -508.13978 -508.13978 -0.14179469 0.57388557 0.14989116 -1.1491608 -508.13978 0 853100 -508.13978 -508.13978 -1.1197699 -0.39826096 -0.32141653 -2.6396321 -508.13978 0 853200 -508.13978 -508.13978 -0.27324597 0.3027768 -0.37774789 -0.74476683 -508.13978 0 853300 -508.13978 -508.13978 0.061683819 0.030364834 0.037135404 0.11755122 -508.13978 0 853400 -508.13978 -508.13978 0.00011041846 -7.8227603e-05 -0.0001956369 0.00060511988 -508.13978 0 853500 -508.13978 -508.13978 0.00043162327 0.00050942719 0.0007870401 -1.597476e-06 -508.13978 0 853600 -508.13978 -508.13978 -2.0570402e-07 -3.1636073e-06 3.0495036e-06 -5.0300838e-07 -508.13978 0 853700 -508.13978 -508.13978 3.8050764e-08 1.2470895e-07 -3.9490863e-09 -6.6075718e-09 -508.13978 0 853800 -508.13978 -508.13978 1.5678096e-09 1.0620224e-09 8.6754657e-10 2.7738599e-09 -508.13978 0 853804 -508.13978 -508.13978 1.4517872e-09 5.8813299e-10 1.9832297e-09 1.783999e-09 -508.13978 0 Loop time of 4.11073 on 1 procs for 937 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 = -508.139315604 -508.139778126 -508.139778126 Force two-norm initial, final = 0.439662 3.44012e-12 Force max component initial, final = 0.348642 1.56492e-12 Final line search alpha, max atom move = 1 1.56492e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7389 | 3.7389 | 3.7389 | 0.0 | 90.96 Neigh | 0.052146 | 0.052146 | 0.052146 | 0.0 | 1.27 Comm | 0.10107 | 0.10107 | 0.10107 | 0.0 | 2.46 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.03 Other | | 0.2171 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 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 : 853804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853804 -508.19498 -508.19498 57.533117 559.64536 -501.23967 114.19366 -508.19498 0 853900 -508.19516 -508.19516 -0.81141441 0.023861662 7.8891891 -10.347294 -508.19516 0 854000 -508.19516 -508.19516 0.094255024 0.063080364 -0.1605733 0.38025801 -508.19516 0 854100 -508.19516 -508.19516 -0.03371411 -0.15211906 -0.25578305 0.30675977 -508.19516 0 854200 -508.19516 -508.19516 0.2241026 0.094421159 -0.31962769 0.89751433 -508.19516 0 854300 -508.19516 -508.19516 -1.0666268e-05 -0.00014824822 0.00036512293 -0.00024887351 -508.19516 0 854400 -508.19516 -508.19516 -1.4185439e-07 -3.74049e-06 -5.2026296e-07 3.8351898e-06 -508.19516 0 854500 -508.19516 -508.19516 2.1895912e-07 9.7646191e-07 -1.6776469e-07 -1.5181985e-07 -508.19516 0 854600 -508.19516 -508.19516 1.0557399e-08 3.2676165e-08 8.6705116e-10 -1.8710191e-09 -508.19516 0 854621 -508.19516 -508.19516 -4.4180693e-09 -1.6008157e-09 -9.037681e-10 -1.0749624e-08 -508.19516 0 Loop time of 2.58277 on 1 procs for 817 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 = -508.194978521 -508.195159538 -508.195159538 Force two-norm initial, final = 0.600872 1.08779e-11 Force max component initial, final = 0.44152 8.48062e-12 Final line search alpha, max atom move = 1 8.48062e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3307 | 2.3307 | 2.3307 | 0.0 | 90.24 Neigh | 0.017963 | 0.017963 | 0.017963 | 0.0 | 0.70 Comm | 0.053109 | 0.053109 | 0.053109 | 0.0 | 2.06 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.04 Other | | 0.1797 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37270 ave 37270 max 37270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37270 Ave neighs/atom = 321.293 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854621 -508.23661 -508.23661 88.86007 637.02609 -537.10987 166.66399 -508.23661 0 854700 -508.2368 -508.2368 -0.50796806 1.3766652 0.85240975 -3.7529791 -508.2368 0 854800 -508.2368 -508.2368 2.1476315 1.5961006 2.8381627 2.0086312 -508.2368 0 854900 -508.2368 -508.2368 0.19930227 0.12527462 0.42784772 0.044784476 -508.2368 0 855000 -508.2368 -508.2368 0.11951071 0.067215459 0.19674658 0.094570093 -508.2368 0 855100 -508.2368 -508.2368 -0.0013809719 -0.0020619391 -0.0014399132 -0.00064106337 -508.2368 0 855200 -508.2368 -508.2368 -8.2586181e-07 2.492864e-06 1.0364809e-06 -6.0069304e-06 -508.2368 0 855300 -508.2368 -508.2368 -8.2633082e-07 -7.6717796e-07 -6.1855106e-07 -1.0932634e-06 -508.2368 0 855376 -508.2368 -508.2368 -1.5499309e-08 -1.2852681e-08 -1.9182155e-08 -1.4463092e-08 -508.2368 0 Loop time of 2.13103 on 1 procs for 755 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 = -508.236606599 -508.236802679 -508.236802679 Force two-norm initial, final = 0.670971 2.67412e-11 Force max component initial, final = 0.502587 1.51395e-11 Final line search alpha, max atom move = 1 1.51395e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8532 | 1.8532 | 1.8532 | 0.0 | 86.96 Neigh | 0.10223 | 0.10223 | 0.10223 | 0.0 | 4.80 Comm | 0.043588 | 0.043588 | 0.043588 | 0.0 | 2.05 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.04 Other | | 0.1309 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37242 ave 37242 max 37242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37242 Ave neighs/atom = 321.052 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 : 855376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855376 -508.25952 -508.25952 38.066106 608.51652 -555.51436 61.196164 -508.25952 0 855400 -508.25969 -508.25969 -5.823078 -29.931694 8.1209324 4.3415274 -508.25969 0 855500 -508.25969 -508.25969 -3.490428 -6.1056615 -0.21747378 -4.1481486 -508.25969 0 855600 -508.2597 -508.2597 -0.39391307 -0.36979287 -2.2682981 1.4563518 -508.2597 0 855700 -508.2597 -508.2597 -1.0047369 -1.0154963 -0.74837449 -1.2503398 -508.2597 0 855800 -508.2597 -508.2597 -0.33497998 -0.58231222 0.59498953 -1.0176172 -508.2597 0 855900 -508.2597 -508.2597 -0.27235125 -0.35473473 -0.41699071 -0.045328314 -508.2597 0 856000 -508.2597 -508.2597 -0.3445842 0.64573508 -0.49215398 -1.1873337 -508.2597 0 856100 -508.2597 -508.2597 0.035460035 0.066367903 0.020890884 0.019121317 -508.2597 0 856200 -508.2597 -508.2597 0.012810046 0.02002083 0.0121474 0.0062619083 -508.2597 0 856300 -508.2597 -508.2597 4.8714712e-06 -5.6699025e-05 1.5253838e-05 5.60596e-05 -508.2597 0 856400 -508.2597 -508.2597 8.8152599e-07 7.2472313e-07 9.8261541e-07 9.3723942e-07 -508.2597 0 856500 -508.2597 -508.2597 -5.973235e-08 -3.8281622e-08 -8.4967377e-08 -5.5948051e-08 -508.2597 0 856556 -508.2597 -508.2597 5.557017e-09 9.5885153e-09 -2.0775855e-08 2.7858391e-08 -508.2597 0 Loop time of 3.95167 on 1 procs for 1180 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 = -508.259518404 -508.259695807 -508.259695807 Force two-norm initial, final = 0.652479 2.87906e-11 Force max component initial, final = 0.480126 2.19806e-11 Final line search alpha, max atom move = 1 2.19806e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6192 | 3.6192 | 3.6192 | 0.0 | 91.59 Neigh | 0.0026519 | 0.0026519 | 0.0026519 | 0.0 | 0.07 Comm | 0.084309 | 0.084309 | 0.084309 | 0.0 | 2.13 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 0.04 Other | | 0.2437 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856556 -508.26117 -508.26117 -28.088927 551.50773 -558.74322 -77.031291 -508.26117 0 856600 -508.26134 -508.26134 8.2008262 21.680491 -0.30127061 3.2232583 -508.26134 0 856700 -508.26134 -508.26134 -0.044745046 -1.0647159 1.0448413 -0.11436056 -508.26134 0 856800 -508.26134 -508.26134 0.17611771 0.23235039 0.042026994 0.25397576 -508.26134 0 856816 -508.26134 -508.26134 -0.044481794 -0.10765504 -0.016451883 -0.0093384564 -508.26134 0 Loop time of 1.07217 on 1 procs for 260 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 = -508.261174968 -508.261344817 -508.261344817 Force two-norm initial, final = 0.622814 9.83844e-05 Force max component initial, final = 0.440865 8.49155e-05 Final line search alpha, max atom move = 1 8.49155e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93194 | 0.93194 | 0.93194 | 0.0 | 86.92 Neigh | 0.047841 | 0.047841 | 0.047841 | 0.0 | 4.46 Comm | 0.027404 | 0.027404 | 0.027404 | 0.0 | 2.56 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.03 Other | | 0.06461 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37222 ave 37222 max 37222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37222 Ave neighs/atom = 320.879 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 : 856816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856816 -508.23966 -508.23966 -55.087261 501.74173 -550.08909 -116.91443 -508.23966 0 856900 -508.2398 -508.2398 -4.9892839 -4.5027552 -2.6149511 -7.8501453 -508.2398 0 857000 -508.2398 -508.2398 2.9231468 2.6922673 1.555686 4.5214872 -508.2398 0 857100 -508.2398 -508.2398 -0.40590064 -0.81165252 1.1850634 -1.5911128 -508.2398 0 857200 -508.2398 -508.2398 0.49598825 0.82501729 -0.15318723 0.8161347 -508.2398 0 857231 -508.2398 -508.2398 -0.03405877 -0.062536465 -0.14352406 0.10388421 -508.2398 0 Loop time of 1.32601 on 1 procs for 415 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 = -508.23965727 -508.239799891 -508.239799891 Force two-norm initial, final = 0.594958 0.000149855 Force max component initial, final = 0.434022 0.000113266 Final line search alpha, max atom move = 1 0.000113266 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1598 | 1.1598 | 1.1598 | 0.0 | 87.47 Neigh | 0.0086501 | 0.0086501 | 0.0086501 | 0.0 | 0.65 Comm | 0.037199 | 0.037199 | 0.037199 | 0.0 | 2.81 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.04 Other | | 0.1197 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37086 ave 37086 max 37086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37086 Ave neighs/atom = 319.707 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857231 -508.19301 -508.19301 -40.077 422.32286 -532.18283 -10.37103 -508.19301 0 857300 -508.19325 -508.19325 0.050259538 -0.80246405 -0.36756573 1.3208084 -508.19325 0 857400 -508.19325 -508.19325 0.1260622 -0.5885382 -0.27350254 1.2402273 -508.19325 0 857500 -508.19325 -508.19325 -0.57918169 -0.81905849 0.2580069 -1.1764935 -508.19325 0 857600 -508.19325 -508.19325 0.1938144 0.17203745 0.24325607 0.16614968 -508.19325 0 857700 -508.19325 -508.19325 5.136625e-05 -6.4584379e-05 0.00046977578 -0.00025109265 -508.19325 0 857800 -508.19325 -508.19325 2.1184553e-05 1.7251325e-05 2.9699392e-05 1.6602943e-05 -508.19325 0 857900 -508.19325 -508.19325 1.3684827e-07 1.3191252e-07 1.3605183e-07 1.4258047e-07 -508.19325 0 858000 -508.19325 -508.19325 1.8372693e-09 -4.7897117e-09 1.285158e-08 -2.5500602e-09 -508.19325 0 858100 -508.19325 -508.19325 -5.7337835e-09 -7.7952418e-09 -8.796518e-09 -6.0959064e-10 -508.19325 0 858102 -508.19325 -508.19325 5.8255247e-10 1.0546634e-09 2.8775114e-09 -2.1845174e-09 -508.19325 0 Loop time of 3.24548 on 1 procs for 871 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.19301454 -508.193247949 -508.193247949 Force two-norm initial, final = 0.54008 3.91814e-12 Force max component initial, final = 0.419876 2.27082e-12 Final line search alpha, max atom move = 1 2.27082e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9781 | 2.9781 | 2.9781 | 0.0 | 91.76 Neigh | 0.017326 | 0.017326 | 0.017326 | 0.0 | 0.53 Comm | 0.053384 | 0.053384 | 0.053384 | 0.0 | 1.64 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.03 Other | | 0.1952 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37102 ave 37102 max 37102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37102 Ave neighs/atom = 319.845 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858102 -508.12046 -508.12046 -13.293422 267.01786 -499.0906 192.19247 -508.12046 0 858200 -508.12107 -508.12107 -0.21071448 1.0995092 -0.90272628 -0.8289264 -508.12107 0 858300 -508.12107 -508.12107 -0.1047905 -0.06598717 -0.1913588 -0.057025542 -508.12107 0 858400 -508.12107 -508.12107 -0.044768904 0.035760038 -0.067818576 -0.10224817 -508.12107 0 858500 -508.12107 -508.12107 0.04731602 0.045080573 0.068302681 0.028564806 -508.12107 0 858600 -508.12107 -508.12107 0.0001100607 0.00029750552 -1.5764612e-05 4.8441197e-05 -508.12107 0 858700 -508.12107 -508.12107 8.9103273e-07 -6.2704644e-07 -4.7444439e-06 8.0445885e-06 -508.12107 0 858800 -508.12107 -508.12107 1.2649427e-07 1.1354131e-07 3.4021393e-07 -7.4272415e-08 -508.12107 0 858809 -508.12107 -508.12107 -3.916512e-08 -3.372934e-07 2.3326889e-07 -1.3470851e-08 -508.12107 0 Loop time of 2.66611 on 1 procs for 707 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 = -508.120459594 -508.121070067 -508.121070067 Force two-norm initial, final = 0.486456 3.25028e-10 Force max component initial, final = 0.393762 2.66079e-10 Final line search alpha, max atom move = 1 2.66079e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4145 | 2.4145 | 2.4145 | 0.0 | 90.56 Neigh | 0.021762 | 0.021762 | 0.021762 | 0.0 | 0.82 Comm | 0.092145 | 0.092145 | 0.092145 | 0.0 | 3.46 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.03 Other | | 0.1366 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37106 ave 37106 max 37106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37106 Ave neighs/atom = 319.879 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858809 -508.0232 -508.0232 17.840106 61.810939 -439.74625 431.45563 -508.0232 0 858900 -508.0245 -508.0245 -4.358585 8.7416907 -3.7854238 -18.032022 -508.0245 0 859000 -508.02451 -508.02451 -1.3258278 0.35522297 -1.1355566 -3.1971499 -508.02451 0 859100 -508.02451 -508.02451 0.73204233 -0.80966622 1.3798339 1.6259593 -508.02451 0 859200 -508.02451 -508.02451 0.027612563 -0.004922856 -0.0017255229 0.089486067 -508.02451 0 859300 -508.02451 -508.02451 0.00038583446 0.0014419103 0.0006266826 -0.00091108952 -508.02451 0 859400 -508.02451 -508.02451 -4.3605611e-05 5.1644765e-05 -7.6827851e-05 -0.00010563375 -508.02451 0 859500 -508.02451 -508.02451 -2.3283136e-07 -5.3736945e-07 -2.9544374e-07 1.3431909e-07 -508.02451 0 859504 -508.02451 -508.02451 9.3535208e-07 1.2543007e-06 3.9944662e-07 1.152309e-06 -508.02451 0 Loop time of 2.04576 on 1 procs for 695 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 = -508.023203886 -508.024507462 -508.024507462 Force two-norm initial, final = 0.517055 1.38257e-09 Force max component initial, final = 0.346952 9.89657e-10 Final line search alpha, max atom move = 1 9.89657e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.851 | 1.851 | 1.851 | 0.0 | 90.48 Neigh | 0.076264 | 0.076264 | 0.076264 | 0.0 | 3.73 Comm | 0.030217 | 0.030217 | 0.030217 | 0.0 | 1.48 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.04 Other | | 0.08724 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859504 -507.90516 -507.90516 80.302675 -113.84456 -344.08412 698.83671 -507.90516 0 859600 -507.90769 -507.90769 -8.8945496 -2.1030983 -11.747674 -12.832876 -507.90769 0 859700 -507.90769 -507.90769 0.24836421 3.9060896 -3.0739557 -0.087041267 -507.90769 0 859800 -507.90769 -507.90769 0.90924679 1.3980841 0.17390627 1.15575 -507.90769 0 859900 -507.90769 -507.90769 0.077451196 0.21350417 -0.17777209 0.19662151 -507.90769 0 860000 -507.90769 -507.90769 -0.00062405941 0.000948681 -7.945581e-05 -0.0027414034 -507.90769 0 860100 -507.90769 -507.90769 1.2810247e-05 -1.2592121e-05 5.1380256e-05 -3.5739605e-07 -507.90769 0 860200 -507.90769 -507.90769 -2.5002058e-08 7.9306214e-09 -3.931002e-08 -4.3626776e-08 -507.90769 0 860300 -507.90769 -507.90769 1.9576493e-09 -2.0825339e-08 1.055081e-08 1.6147477e-08 -507.90769 0 860400 -507.90769 -507.90769 -5.4402375e-09 -8.7220079e-09 2.5598468e-09 -1.0158551e-08 -507.90769 0 860419 -507.90769 -507.90769 -1.8571646e-09 -2.3646094e-10 -1.0071128e-09 -4.3279201e-09 -507.90769 0 Loop time of 3.40438 on 1 procs for 915 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 = -507.905163734 -507.907691934 -507.907691934 Force two-norm initial, final = 0.660205 3.94417e-12 Force max component initial, final = 0.551412 3.41436e-12 Final line search alpha, max atom move = 1 3.41436e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0076 | 3.0076 | 3.0076 | 0.0 | 88.34 Neigh | 0.03349 | 0.03349 | 0.03349 | 0.0 | 0.98 Comm | 0.07962 | 0.07962 | 0.07962 | 0.0 | 2.34 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.04 Other | | 0.2822 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37154 ave 37154 max 37154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37154 Ave neighs/atom = 320.293 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860419 -507.77452 -507.77452 162.82594 -215.44253 -244.15323 948.07357 -507.77452 0 860500 -507.77871 -507.77871 -30.951883 -53.893386 -41.518997 2.5567344 -507.77871 0 860600 -507.77873 -507.77873 1.8783506 1.2248131 3.9804041 0.42983473 -507.77873 0 860700 -507.77873 -507.77873 -3.2468159 -2.8649505 -3.2961975 -3.5792998 -507.77873 0 860800 -507.77873 -507.77873 -0.054726766 -0.80616953 -1.8751757 2.517165 -507.77873 0 860900 -507.77873 -507.77873 -0.11644157 0.21626395 -0.036968556 -0.52862009 -507.77873 0 861000 -507.77873 -507.77873 0.062191979 0.094144431 0.0097037103 0.082727796 -507.77873 0 861100 -507.77873 -507.77873 -0.027467099 -0.035339295 -0.034547948 -0.012514054 -507.77873 0 861200 -507.77873 -507.77873 1.9332995e-07 -2.2231878e-06 -2.2605643e-06 5.063742e-06 -507.77873 0 861300 -507.77873 -507.77873 1.9729031e-08 -4.387333e-08 5.1240172e-08 5.1820251e-08 -507.77873 0 861314 -507.77873 -507.77873 -1.9357137e-09 3.1212179e-08 -2.0586803e-08 -1.6432517e-08 -507.77873 0 Loop time of 3.46744 on 1 procs for 895 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 = -507.774516186 -507.778732301 -507.778732301 Force two-norm initial, final = 0.838461 3.26098e-11 Force max component initial, final = 0.748188 2.46411e-11 Final line search alpha, max atom move = 1 2.46411e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1414 | 3.1414 | 3.1414 | 0.0 | 90.60 Neigh | 0.111 | 0.111 | 0.111 | 0.0 | 3.20 Comm | 0.057546 | 0.057546 | 0.057546 | 0.0 | 1.66 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.03 Other | | 0.1561 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861314 -507.64144 -507.64144 213.24617 -300.24387 -176.61523 1116.5976 -507.64144 0 861400 -507.64746 -507.64746 -40.903705 -52.165808 -46.920981 -23.624325 -507.64746 0 861500 -507.64749 -507.64749 1.7463419 -1.5950782 1.3116444 5.5224595 -507.64749 0 861600 -507.64749 -507.64749 1.0012713 2.2207955 2.2418983 -1.45888 -507.64749 0 861700 -507.64749 -507.64749 0.24121682 0.14768637 0.82794277 -0.25197868 -507.64749 0 861800 -507.64749 -507.64749 0.52444678 0.62579316 0.15536894 0.79217825 -507.64749 0 861900 -507.64749 -507.64749 -0.032163216 -0.14608274 -0.041425448 0.091018535 -507.64749 0 862000 -507.64749 -507.64749 -0.10890884 -0.084898383 -0.16409163 -0.077736496 -507.64749 0 862100 -507.64749 -507.64749 5.4697827e-07 1.2960736e-05 1.2192962e-05 -2.3512763e-05 -507.64749 0 862200 -507.64749 -507.64749 -2.0517462e-08 -1.9058187e-08 -1.8747716e-08 -2.3746483e-08 -507.64749 0 862232 -507.64749 -507.64749 -1.6578392e-09 4.0732606e-09 1.8643218e-09 -1.09111e-08 -507.64749 0 Loop time of 2.0004 on 1 procs for 918 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 = -507.641442547 -507.647489411 -507.647489411 Force two-norm initial, final = 0.977517 2.01994e-11 Force max component initial, final = 0.881417 8.61206e-12 Final line search alpha, max atom move = 1 8.61206e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7716 | 1.7716 | 1.7716 | 0.0 | 88.56 Neigh | 0.071187 | 0.071187 | 0.071187 | 0.0 | 3.56 Comm | 0.039748 | 0.039748 | 0.039748 | 0.0 | 1.99 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.05 Other | | 0.1167 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 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 : 862232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862232 -507.51694 -507.51694 214.13553 -388.38258 -126.58623 1157.3754 -507.51694 0 862300 -507.52356 -507.52356 7.2160211 86.067336 -50.700154 -13.719119 -507.52356 0 862400 -507.52373 -507.52373 12.87471 11.954195 12.033492 14.636442 -507.52373 0 862500 -507.52375 -507.52375 -1.3704328 1.2801978 -2.9854264 -2.4060699 -507.52375 0 862600 -507.52375 -507.52375 2.7293086 1.554769 1.6191744 5.0139825 -507.52375 0 862700 -507.52375 -507.52375 -0.056628081 -0.0697221 -0.065016411 -0.035145732 -507.52375 0 862800 -507.52375 -507.52375 0.0020588578 0.00085294085 0.0022592452 0.0030643873 -507.52375 0 862900 -507.52375 -507.52375 -2.862457e-05 -6.8997588e-05 3.641394e-05 -5.3290061e-05 -507.52375 0 863000 -507.52375 -507.52375 1.6308908e-07 5.5238857e-07 -8.257248e-07 7.6260348e-07 -507.52375 0 863100 -507.52375 -507.52375 -1.8726309e-08 -2.0930801e-07 2.2709622e-07 -7.3967135e-08 -507.52375 0 863200 -507.52375 -507.52375 -3.5029736e-10 -3.6272901e-09 9.9424403e-10 1.582154e-09 -507.52375 0 863221 -507.52375 -507.52375 5.01917e-09 5.7774822e-09 2.7753217e-09 6.5047062e-09 -507.52375 0 Loop time of 2.4741 on 1 procs for 989 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 = -507.516942065 -507.523752043 -507.523752043 Force two-norm initial, final = 1.02688 8.93947e-12 Force max component initial, final = 0.913955 5.13631e-12 Final line search alpha, max atom move = 1 5.13631e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1802 | 2.1802 | 2.1802 | 0.0 | 88.12 Neigh | 0.10952 | 0.10952 | 0.10952 | 0.0 | 4.43 Comm | 0.056177 | 0.056177 | 0.056177 | 0.0 | 2.27 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.05 Other | | 0.1268 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 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 : 863221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863221 -507.51196 -507.51196 -33.629179 13.509775 -163.08562 48.688312 -507.51196 0 863300 -507.51198 -507.51198 -0.069790998 0.44197637 -0.29975614 -0.35159322 -507.51198 0 863400 -507.51198 -507.51198 -0.015494133 -0.016942975 -0.0031417116 -0.026397713 -507.51198 0 863500 -507.51198 -507.51198 -0.00018557201 -0.00017100283 0.00015819237 -0.00054390557 -507.51198 0 863600 -507.51198 -507.51198 6.0090465e-07 7.9614914e-07 8.6745971e-07 1.391051e-07 -507.51198 0 863687 -507.51198 -507.51198 -2.8745803e-09 -1.8999421e-08 2.5751989e-08 -1.5376309e-08 -507.51198 0 Loop time of 1.20249 on 1 procs for 466 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 = -507.511964096 -507.511983795 -507.511983795 Force two-norm initial, final = 0.135935 2.88041e-11 Force max component initial, final = 0.128842 2.03458e-11 Final line search alpha, max atom move = 1 2.03458e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0909 | 1.0909 | 1.0909 | 0.0 | 90.72 Neigh | 0.0078945 | 0.0078945 | 0.0078945 | 0.0 | 0.66 Comm | 0.018346 | 0.018346 | 0.018346 | 0.0 | 1.53 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.05 Other | | 0.08464 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863687 -507.39163 -507.39163 95.701862 -541.36148 -137.56587 966.03294 -507.39163 0 863700 -507.39608 -507.39608 -174.63234 -234.68344 -278.45478 -10.758808 -507.39608 0 863800 -507.39687 -507.39687 0.75587237 -1.9765482 0.22240662 4.0217587 -507.39687 0 863900 -507.39688 -507.39688 0.21939262 -3.9625883 1.0311703 3.5895959 -507.39688 0 864000 -507.39688 -507.39688 -0.042099672 -0.12398791 -0.23118502 0.22887392 -507.39688 0 864100 -507.39688 -507.39688 -0.013675255 -0.22670814 0.22414661 -0.038464232 -507.39688 0 864200 -507.39688 -507.39688 -0.00032305083 -0.0012593488 0.00071194731 -0.00042175096 -507.39688 0 864300 -507.39688 -507.39688 -5.7124791e-06 -1.3072414e-05 -3.4705524e-06 -5.944712e-07 -507.39688 0 864400 -507.39688 -507.39688 6.8826625e-10 1.1614161e-08 8.480566e-09 -1.8029928e-08 -507.39688 0 864450 -507.39688 -507.39688 2.5615598e-10 -5.3605019e-11 -7.0206668e-10 1.5241396e-09 -507.39688 0 Loop time of 1.83855 on 1 procs for 763 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 = -507.391629865 -507.396876975 -507.396876975 Force two-norm initial, final = 0.932243 3.96977e-12 Force max component initial, final = 0.763188 1.20403e-12 Final line search alpha, max atom move = 1 1.20403e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6517 | 1.6517 | 1.6517 | 0.0 | 89.84 Neigh | 0.052005 | 0.052005 | 0.052005 | 0.0 | 2.83 Comm | 0.033333 | 0.033333 | 0.033333 | 0.0 | 1.81 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.05 Other | | 0.1004 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864450 -507.28891 -507.28891 6.621779 -626.02415 -120.84772 766.73721 -507.28891 0 864500 -507.29251 -507.29251 26.481256 40.586945 11.264691 27.592133 -507.29251 0 864600 -507.29262 -507.29262 -7.9592686 -11.708308 -4.304537 -7.8649611 -507.29262 0 864700 -507.29262 -507.29262 1.233109 -0.57427897 0.1964837 4.0771223 -507.29262 0 864800 -507.29262 -507.29262 0.49672586 -0.33838047 0.56224655 1.2663115 -507.29262 0 864900 -507.29262 -507.29262 -0.011936051 -0.0079741322 -0.022467504 -0.0053665168 -507.29262 0 865000 -507.29262 -507.29262 -1.9414002e-06 -5.4040435e-06 7.8424321e-06 -8.2625892e-06 -507.29262 0 865050 -507.29262 -507.29262 -2.6363358e-06 -1.4083563e-06 6.7520914e-06 -1.3252742e-05 -507.29262 0 Loop time of 1.72258 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 = -507.288908801 -507.292624081 -507.292624081 Force two-norm initial, final = 0.829542 1.55237e-08 Force max component initial, final = 0.605961 1.04732e-08 Final line search alpha, max atom move = 1 1.04732e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5654 | 1.5654 | 1.5654 | 0.0 | 90.88 Neigh | 0.040464 | 0.040464 | 0.040464 | 0.0 | 2.35 Comm | 0.03888 | 0.03888 | 0.03888 | 0.0 | 2.26 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.04 Other | | 0.07699 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865050 -507.19857 -507.19857 -56.81509 -648.69162 -108.2715 586.51784 -507.19857 0 865100 -507.20097 -507.20097 108.87229 65.889319 138.39161 122.33596 -507.20097 0 865200 -507.20105 -507.20105 -0.015418511 -1.8357069 -2.3386293 4.1280807 -507.20105 0 865300 -507.20105 -507.20105 -0.2094196 -1.2485686 -0.17551274 0.79582254 -507.20105 0 865400 -507.20105 -507.20105 0.61807272 1.1401999 0.43060847 0.28340975 -507.20105 0 865500 -507.20105 -507.20105 0.0039167851 -0.014984839 0.015125459 0.011609735 -507.20105 0 865600 -507.20105 -507.20105 0.0024247521 0.018518448 0.006232521 -0.017476713 -507.20105 0 865700 -507.20105 -507.20105 0.00011476737 -0.00062577895 0.00022176165 0.00074831941 -507.20105 0 865800 -507.20105 -507.20105 9.707594e-06 1.4007893e-05 1.4911583e-05 2.033062e-07 -507.20105 0 865900 -507.20105 -507.20105 -3.5699754e-08 -5.0022971e-08 -2.0456715e-08 -3.6619575e-08 -507.20105 0 865962 -507.20105 -507.20105 -1.3778916e-09 1.0693557e-09 -3.2000427e-09 -2.0029878e-09 -507.20105 0 Loop time of 3.13724 on 1 procs for 912 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 = -507.198565726 -507.201049523 -507.201049523 Force two-norm initial, final = 0.728928 3.46454e-12 Force max component initial, final = 0.512819 2.53e-12 Final line search alpha, max atom move = 1 2.53e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7467 | 2.7467 | 2.7467 | 0.0 | 87.55 Neigh | 0.065668 | 0.065668 | 0.065668 | 0.0 | 2.09 Comm | 0.066661 | 0.066661 | 0.066661 | 0.0 | 2.12 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.04 Other | | 0.2569 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 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 : 865962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865962 -507.12284 -507.12284 -83.838733 -589.141 -100.47731 438.10211 -507.12284 0 866000 -507.12434 -507.12434 22.602383 29.818279 -30.636165 68.625034 -507.12434 0 866100 -507.1244 -507.1244 0.33083046 -1.1577665 -0.9529628 3.1032207 -507.1244 0 866200 -507.12441 -507.12441 0.45648727 2.6397474 -1.7201273 0.44984178 -507.12441 0 866300 -507.12441 -507.12441 0.031953839 -0.17508984 0.12409475 0.14685661 -507.12441 0 866400 -507.12441 -507.12441 -0.0041000396 -0.0069733217 -0.0065226361 0.0011958392 -507.12441 0 866500 -507.12441 -507.12441 -0.00018702833 -0.00065025923 0.00051308823 -0.00042391399 -507.12441 0 866600 -507.12441 -507.12441 6.4976541e-07 3.4731034e-07 1.2149094e-06 3.8707652e-07 -507.12441 0 866700 -507.12441 -507.12441 -3.013704e-08 -4.7294244e-08 2.3588584e-08 -6.6705459e-08 -507.12441 0 866800 -507.12441 -507.12441 -1.8504174e-10 -2.0478482e-09 3.1822319e-09 -1.6895089e-09 -507.12441 0 866879 -507.12441 -507.12441 5.4990491e-09 3.395903e-09 3.7421311e-09 9.3591131e-09 -507.12441 0 Loop time of 3.45119 on 1 procs for 917 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 = -507.122837345 -507.12440522 -507.12440522 Force two-norm initial, final = 0.610803 9.78036e-12 Force max component initial, final = 0.465848 7.40008e-12 Final line search alpha, max atom move = 1 7.40008e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9645 | 2.9645 | 2.9645 | 0.0 | 85.90 Neigh | 0.095641 | 0.095641 | 0.095641 | 0.0 | 2.77 Comm | 0.094109 | 0.094109 | 0.094109 | 0.0 | 2.73 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 0.04 Other | | 0.2954 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 866879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866879 -507.06386 -507.06386 -74.252641 -447.67147 -97.63311 322.54666 -507.06386 0 866900 -507.0647 -507.0647 -159.29849 -91.712009 -165.69527 -220.48818 -507.0647 0 867000 -507.06478 -507.06478 3.7674746 -11.457634 20.082011 2.6780476 -507.06478 0 867100 -507.06478 -507.06478 -0.24674115 -0.51884946 -0.65971431 0.43834034 -507.06478 0 867200 -507.06478 -507.06478 0.05713853 0.11299626 0.060175456 -0.0017561304 -507.06478 0 867300 -507.06478 -507.06478 2.4502922e-05 -7.0202668e-05 -0.0003633654 0.00050707683 -507.06478 0 867400 -507.06478 -507.06478 4.008866e-06 5.6820442e-07 7.343176e-06 4.1152176e-06 -507.06478 0 867495 -507.06478 -507.06478 -2.6193192e-08 -3.6969282e-08 -3.5502631e-09 -3.8060031e-08 -507.06478 0 Loop time of 2.01614 on 1 procs for 616 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 = -507.063863474 -507.064782304 -507.064782304 Force two-norm initial, final = 0.462755 5.04856e-11 Force max component initial, final = 0.354045 3.0099e-11 Final line search alpha, max atom move = 1 3.0099e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7819 | 1.7819 | 1.7819 | 0.0 | 88.38 Neigh | 0.068195 | 0.068195 | 0.068195 | 0.0 | 3.38 Comm | 0.057822 | 0.057822 | 0.057822 | 0.0 | 2.87 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.04 Other | | 0.1072 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 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 : 867495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867495 -507.0231 -507.0231 -36.781665 -254.70562 -88.654242 233.01487 -507.0231 0 867500 -507.02344 -507.02344 -11.094737 -123.55883 40.989189 49.285428 -507.02344 0 867600 -507.02357 -507.02357 -0.22170408 6.1384577 -6.3499283 -0.4536416 -507.02357 0 867700 -507.02358 -507.02358 -0.31317327 -0.44443242 -0.69413901 0.19905162 -507.02358 0 867800 -507.02358 -507.02358 0.0084783867 0.052988026 0.1281493 -0.15570216 -507.02358 0 867900 -507.02358 -507.02358 -0.043319342 -0.16008341 -0.0065065441 0.036631932 -507.02358 0 868000 -507.02358 -507.02358 -2.2708096e-06 -3.9472566e-06 -1.3169082e-05 1.030391e-05 -507.02358 0 868100 -507.02358 -507.02358 -9.8427094e-09 -6.5810055e-08 -2.4043384e-08 6.032531e-08 -507.02358 0 868116 -507.02358 -507.02358 -3.4674535e-09 -1.0801665e-07 2.9115377e-08 6.849891e-08 -507.02358 0 Loop time of 2.70128 on 1 procs for 621 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 = -507.023098157 -507.023576697 -507.023576697 Force two-norm initial, final = 0.297903 1.06414e-10 Force max component initial, final = 0.201463 8.54511e-11 Final line search alpha, max atom move = 1 8.54511e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4521 | 2.4521 | 2.4521 | 0.0 | 90.78 Neigh | 0.060164 | 0.060164 | 0.060164 | 0.0 | 2.23 Comm | 0.046175 | 0.046175 | 0.046175 | 0.0 | 1.71 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.03 Other | | 0.1418 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868116 -507.00075 -507.00075 -3.2772564 -87.109548 -67.992665 145.27044 -507.00075 0 868200 -507.00092 -507.00092 -1.6570348 0.091697585 1.8332411 -6.896043 -507.00092 0 868300 -507.00093 -507.00093 -0.69047806 -2.5533418 1.8625311 -1.3806234 -507.00093 0 868400 -507.00093 -507.00093 1.329051 0.22188822 2.1002197 1.6650451 -507.00093 0 868500 -507.00093 -507.00093 0.014337665 0.094907289 0.094802393 -0.14669669 -507.00093 0 868600 -507.00093 -507.00093 0.00145131 -0.0016976425 -0.0098602461 0.015911819 -507.00093 0 868700 -507.00093 -507.00093 0.00019349648 -0.00061336731 3.6961616e-05 0.0011568951 -507.00093 0 868800 -507.00093 -507.00093 1.2035866e-05 8.4937571e-06 1.8906802e-05 8.7070391e-06 -507.00093 0 868900 -507.00093 -507.00093 -1.6138387e-08 -3.1275309e-07 -6.2115815e-08 3.2645375e-07 -507.00093 0 869000 -507.00093 -507.00093 2.0592864e-09 1.3957964e-09 3.3214604e-09 1.4606025e-09 -507.00093 0 869073 -507.00093 -507.00093 -1.7129513e-09 -8.2502287e-10 -4.2512998e-09 -6.2531321e-11 -507.00093 0 Loop time of 2.55049 on 1 procs for 957 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 = -507.000750005 -507.000926046 -507.000926046 Force two-norm initial, final = 0.155582 3.78179e-12 Force max component initial, final = 0.114917 3.36324e-12 Final line search alpha, max atom move = 1 3.36324e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2929 | 2.2929 | 2.2929 | 0.0 | 89.90 Neigh | 0.050862 | 0.050862 | 0.050862 | 0.0 | 1.99 Comm | 0.040297 | 0.040297 | 0.040297 | 0.0 | 1.58 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.04 Other | | 0.1651 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869073 -506.99544 -506.99544 0.2748399 14.016797 -51.386761 38.194484 -506.99544 0 869100 -506.99546 -506.99546 -0.76628876 0.74924177 -1.3188814 -1.7292266 -506.99546 0 869200 -506.99546 -506.99546 -0.25309858 -0.32967872 -0.42215979 -0.0074572179 -506.99546 0 869300 -506.99546 -506.99546 -0.60120277 -0.73874941 -1.1969937 0.13213483 -506.99546 0 869400 -506.99546 -506.99546 -0.26444944 -0.61768836 0.052589501 -0.22824944 -506.99546 0 869500 -506.99546 -506.99546 0.00068302999 -0.024312064 0.0075463517 0.018814802 -506.99546 0 869600 -506.99546 -506.99546 0.00038843166 0.00033983974 0.00053021258 0.00029524267 -506.99546 0 869700 -506.99546 -506.99546 1.9367442e-06 2.0031409e-06 1.9189862e-06 1.8881055e-06 -506.99546 0 869800 -506.99546 -506.99546 -2.3162305e-08 1.2049736e-08 -6.5928069e-08 -1.5608582e-08 -506.99546 0 869832 -506.99546 -506.99546 -1.5558789e-10 -3.0021645e-09 9.170897e-10 1.6183111e-09 -506.99546 0 Loop time of 2.71323 on 1 procs for 759 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 = -506.995441867 -506.995457163 -506.995457163 Force two-norm initial, final = 0.054693 8.87371e-12 Force max component initial, final = 0.0406529 2.69507e-12 Final line search alpha, max atom move = 1 2.69507e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4581 | 2.4581 | 2.4581 | 0.0 | 90.60 Neigh | 0.0055397 | 0.0055397 | 0.0055397 | 0.0 | 0.20 Comm | 0.078792 | 0.078792 | 0.078792 | 0.0 | 2.90 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.04 Other | | 0.1696 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 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 : 869832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869832 -507.00678 -507.00678 0.096862356 115.69667 -37.730566 -77.675517 -507.00678 0 869900 -507.00683 -507.00683 -0.23588502 -0.9672213 -0.0049317155 0.26449794 -507.00683 0 870000 -507.00683 -507.00683 1.1278061 -0.17325919 1.8994716 1.6572058 -507.00683 0 870100 -507.00683 -507.00683 -0.019867484 -0.07450009 0.15629752 -0.14139988 -507.00683 0 870200 -507.00683 -507.00683 0.0005263388 0.078968425 -0.065781633 -0.011607775 -507.00683 0 870300 -507.00683 -507.00683 -1.4522903e-06 -0.00026862115 0.00038885894 -0.00012459466 -507.00683 0 870400 -507.00683 -507.00683 -4.383804e-06 -5.0092701e-06 -4.0300348e-06 -4.1121069e-06 -507.00683 0 870500 -507.00683 -507.00683 5.7375417e-08 2.7692661e-08 1.1690772e-07 2.7525867e-08 -507.00683 0 870518 -507.00683 -507.00683 -4.4538509e-08 -5.4657462e-08 -2.1446126e-08 -5.7511938e-08 -507.00683 0 Loop time of 2.91628 on 1 procs for 686 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 = -507.006775269 -507.006828851 -507.006828851 Force two-norm initial, final = 0.118291 6.52777e-11 Force max component initial, final = 0.0915315 4.54994e-11 Final line search alpha, max atom move = 1 4.54994e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.712 | 2.712 | 2.712 | 0.0 | 93.00 Neigh | 0.012253 | 0.012253 | 0.012253 | 0.0 | 0.42 Comm | 0.059679 | 0.059679 | 0.059679 | 0.0 | 2.05 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.03 Other | | 0.1313 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870518 -507.03701 -507.03701 -4.0914325 209.21513 -12.607085 -208.88234 -507.03701 0 870600 -507.03732 -507.03732 -5.2213419 -4.6543813 -8.422167 -2.5874774 -507.03732 0 870700 -507.03732 -507.03732 -0.33302468 -0.2022576 -0.31057666 -0.48623977 -507.03732 0 870800 -507.03732 -507.03732 -0.47378457 -0.86179211 -0.098524197 -0.4610374 -507.03732 0 870900 -507.03732 -507.03732 -0.11014459 -0.12784391 -0.10535364 -0.097236215 -507.03732 0 871000 -507.03732 -507.03732 6.5589004e-05 0.00022819858 0.00030854614 -0.00033997771 -507.03732 0 871100 -507.03732 -507.03732 1.8352991e-07 2.1932618e-06 -1.6379175e-06 -4.7545681e-09 -507.03732 0 871200 -507.03732 -507.03732 -1.8855673e-07 -6.3924129e-08 -1.6534141e-07 -3.3640465e-07 -507.03732 0 871300 -507.03732 -507.03732 -3.0067803e-08 -8.9434582e-09 -4.9057628e-08 -3.2202321e-08 -507.03732 0 871332 -507.03732 -507.03732 2.5352293e-09 3.3431743e-09 2.7001973e-09 1.5623163e-09 -507.03732 0 Loop time of 1.98418 on 1 procs for 814 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 = -507.037012771 -507.037320331 -507.037320331 Force two-norm initial, final = 0.245028 4.1979e-12 Force max component initial, final = 0.16551 2.64435e-12 Final line search alpha, max atom move = 1 2.64435e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7423 | 1.7423 | 1.7423 | 0.0 | 87.81 Neigh | 0.057464 | 0.057464 | 0.057464 | 0.0 | 2.90 Comm | 0.07676 | 0.07676 | 0.07676 | 0.0 | 3.87 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.05 Other | | 0.1065 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871332 -507.08815 -507.08815 13.228466 359.58421 14.312506 -334.21131 -507.08815 0 871400 -507.08885 -507.08885 -17.011894 -16.689813 -22.2936 -12.05227 -507.08885 0 871500 -507.08888 -507.08888 -1.0044429 -0.88945216 -1.2227316 -0.90114499 -507.08888 0 871600 -507.08888 -507.08888 -0.6429107 -0.65621381 -0.58884023 -0.68367805 -507.08888 0 871700 -507.08888 -507.08888 -0.45679898 0.26347704 -1.4511187 -0.18275532 -507.08888 0 871800 -507.08888 -507.08888 -6.1749748e-05 -8.6774892e-05 0.0005814435 -0.00067991785 -507.08888 0 871900 -507.08888 -507.08888 5.7482641e-05 0.001213272 0.00057691165 -0.0016177357 -507.08888 0 872000 -507.08888 -507.08888 5.2531143e-07 1.7903926e-06 -4.0202471e-08 -1.7425587e-07 -507.08888 0 872100 -507.08888 -507.08888 3.8717863e-08 -1.6538069e-07 1.7662538e-07 1.049089e-07 -507.08888 0 872170 -507.08888 -507.08888 1.4923647e-09 1.9713931e-09 1.6983439e-09 8.0735699e-10 -507.08888 0 Loop time of 2.2231 on 1 procs for 838 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 = -507.088146186 -507.088876575 -507.088876575 Force two-norm initial, final = 0.403946 5.65779e-12 Force max component initial, final = 0.284434 1.55901e-12 Final line search alpha, max atom move = 1 1.55901e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0424 | 2.0424 | 2.0424 | 0.0 | 91.87 Neigh | 0.025499 | 0.025499 | 0.025499 | 0.0 | 1.15 Comm | 0.050716 | 0.050716 | 0.050716 | 0.0 | 2.28 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.04 Other | | 0.1034 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 872170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872170 -507.16019 -507.16019 24.314229 506.17598 28.955236 -462.18853 -507.16019 0 872200 -507.16137 -507.16137 -89.37014 -88.121629 -147.24265 -32.746139 -507.16137 0 872300 -507.16151 -507.16151 -34.720464 -39.203368 -56.994357 -7.9636678 -507.16151 0 872400 -507.16152 -507.16152 0.74984777 0.66913586 -1.2396109 2.8200183 -507.16152 0 872500 -507.16152 -507.16152 0.32489548 0.11956199 1.1510238 -0.2958994 -507.16152 0 872600 -507.16152 -507.16152 0.0025566645 0.002262153 0.002229807 0.0031780336 -507.16152 0 872700 -507.16152 -507.16152 3.3376883e-07 1.0696252e-06 1.9018159e-07 -2.5850028e-07 -507.16152 0 872800 -507.16152 -507.16152 1.997066e-08 4.3338706e-08 -1.4741837e-09 1.8047457e-08 -507.16152 0 872890 -507.16152 -507.16152 -1.195284e-09 -2.1242144e-08 4.2951026e-09 1.3361189e-08 -507.16152 0 Loop time of 1.91888 on 1 procs for 720 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 = -507.160192735 -507.161516663 -507.161516663 Force two-norm initial, final = 0.562593 2.28421e-11 Force max component initial, final = 0.400327 1.67946e-11 Final line search alpha, max atom move = 1 1.67946e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.718 | 1.718 | 1.718 | 0.0 | 89.53 Neigh | 0.070728 | 0.070728 | 0.070728 | 0.0 | 3.69 Comm | 0.032817 | 0.032817 | 0.032817 | 0.0 | 1.71 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.05 Other | | 0.09623 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 872890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872890 -507.2518 -507.2518 18.289474 606.82333 40.818526 -592.77344 -507.2518 0 872900 -507.25351 -507.25351 -42.145829 -283.77034 63.997162 93.335695 -507.25351 0 873000 -507.25388 -507.25388 1.2785998 3.5147406 -6.2511843 6.5722429 -507.25388 0 873100 -507.25389 -507.25389 1.1035621 -0.44530374 2.7898736 0.96611653 -507.25389 0 873200 -507.25389 -507.25389 0.87816831 1.0376315 2.2427687 -0.64589532 -507.25389 0 873300 -507.25389 -507.25389 0.06385203 -0.33810401 0.27508157 0.25457854 -507.25389 0 873400 -507.25389 -507.25389 -0.045368806 -0.038104565 -0.071795225 -0.026206629 -507.25389 0 873500 -507.25389 -507.25389 -0.0031078181 -0.022008853 0.011742928 0.00094247055 -507.25389 0 873600 -507.25389 -507.25389 -1.3003571e-05 -0.00033445038 0.00027508682 2.0352845e-05 -507.25389 0 873700 -507.25389 -507.25389 4.6204472e-08 8.3731988e-08 1.5783096e-07 -1.0294953e-07 -507.25389 0 873757 -507.25389 -507.25389 7.6241932e-10 -5.557175e-09 2.2220246e-10 7.6222305e-09 -507.25389 0 Loop time of 2.88485 on 1 procs for 867 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 = -507.251797158 -507.253893502 -507.253893502 Force two-norm initial, final = 0.697259 1.24344e-11 Force max component initial, final = 0.479836 6.02744e-12 Final line search alpha, max atom move = 1 6.02744e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5546 | 2.5546 | 2.5546 | 0.0 | 88.55 Neigh | 0.07436 | 0.07436 | 0.07436 | 0.0 | 2.58 Comm | 0.043457 | 0.043457 | 0.043457 | 0.0 | 1.51 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.04 Other | | 0.2111 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873757 -507.36083 -507.36083 -15.719218 641.69381 53.976 -742.82746 -507.36083 0 873800 -507.36385 -507.36385 -82.17663 -46.476695 -94.809494 -105.2437 -507.36385 0 873900 -507.36395 -507.36395 1.5688683 8.0686082 6.1342823 -9.4962856 -507.36395 0 874000 -507.36395 -507.36395 1.7508155 1.2616653 1.4679368 2.5228444 -507.36395 0 874100 -507.36395 -507.36395 0.13248208 0.10741533 -0.20615938 0.49619029 -507.36395 0 874200 -507.36395 -507.36395 0.00062353748 -0.0091169403 0.0088764344 0.0021111183 -507.36395 0 874300 -507.36395 -507.36395 -0.00027979939 -0.00030795209 -0.0003396033 -0.00019184278 -507.36395 0 874400 -507.36395 -507.36395 2.2118455e-07 -2.0137407e-08 5.0825388e-07 1.7543717e-07 -507.36395 0 874409 -507.36395 -507.36395 -1.2577889e-07 5.5144112e-08 -2.7596155e-07 -1.5651924e-07 -507.36395 0 Loop time of 2.38913 on 1 procs for 652 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 = -507.360828529 -507.363948376 -507.363948376 Force two-norm initial, final = 0.810001 2.56644e-10 Force max component initial, final = 0.587249 2.18135e-10 Final line search alpha, max atom move = 1 2.18135e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1133 | 2.1133 | 2.1133 | 0.0 | 88.45 Neigh | 0.053113 | 0.053113 | 0.053113 | 0.0 | 2.22 Comm | 0.041264 | 0.041264 | 0.041264 | 0.0 | 1.73 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.03 Other | | 0.1805 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874409 -507.48522 -507.48522 -94.727735 602.28459 65.823988 -952.29178 -507.48522 0 874500 -507.48975 -507.48975 -5.6955407 -13.442793 23.915649 -27.559478 -507.48975 0 874600 -507.48984 -507.48984 -1.5678888 -1.9896355 -2.1907997 -0.5232312 -507.48984 0 874700 -507.48984 -507.48984 -0.47961782 -1.3352894 -0.27375713 0.17019305 -507.48984 0 874800 -507.48984 -507.48984 0.0016399149 -0.011376989 -0.031243671 0.047540404 -507.48984 0 874900 -507.48984 -507.48984 -4.3785136e-05 -0.00048367432 0.00062982708 -0.00027750817 -507.48984 0 875000 -507.48984 -507.48984 -7.9051013e-08 6.7330427e-08 2.0903169e-07 -5.1351516e-07 -507.48984 0 875100 -507.48984 -507.48984 -9.3772954e-09 -1.1237887e-08 -1.4290851e-08 -2.6031487e-09 -507.48984 0 875200 -507.48984 -507.48984 -2.7413316e-09 -1.5138829e-09 -4.3706729e-09 -2.339439e-09 -507.48984 0 875205 -507.48984 -507.48984 -8.7337056e-10 -1.9292712e-09 -3.1236712e-10 -3.7847333e-10 -507.48984 0 Loop time of 3.09135 on 1 procs for 796 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 = -507.485223392 -507.489844998 -507.489844998 Force two-norm initial, final = 0.932623 1.99263e-12 Force max component initial, final = 0.752647 1.52402e-12 Final line search alpha, max atom move = 1 1.52402e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7656 | 2.7656 | 2.7656 | 0.0 | 89.46 Neigh | 0.10498 | 0.10498 | 0.10498 | 0.0 | 3.40 Comm | 0.063806 | 0.063806 | 0.063806 | 0.0 | 2.06 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.03 Other | | 0.1559 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 875205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875205 -507.62418 -507.62418 -203.17393 512.43342 74.761956 -1196.7172 -507.62418 0 875300 -507.63064 -507.63064 -23.027998 -53.304228 -51.619675 35.839908 -507.63064 0 875400 -507.63066 -507.63066 0.0087823186 -0.016786386 0.056376772 -0.01324343 -507.63066 0 875500 -507.63066 -507.63066 -0.40117078 -0.47800039 -0.491878 -0.23363397 -507.63066 0 875600 -507.63066 -507.63066 -0.010857567 -0.023954579 0.10090772 -0.10952584 -507.63066 0 875700 -507.63066 -507.63066 -0.00013411734 -0.00024882656 -0.0010788653 0.00092533985 -507.63066 0 875800 -507.63066 -507.63066 -7.9648244e-05 0.00024392712 -0.00022731903 -0.00025555282 -507.63066 0 875900 -507.63066 -507.63066 3.8447312e-06 4.9979015e-06 3.0579172e-06 3.4783751e-06 -507.63066 0 876000 -507.63066 -507.63066 -6.4522823e-09 -7.5284633e-09 -6.3988189e-09 -5.4295648e-09 -507.63066 0 876042 -507.63066 -507.63066 -3.0829753e-09 -3.4260978e-09 -3.9324489e-09 -1.8903792e-09 -507.63066 0 Loop time of 3.14623 on 1 procs for 837 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.624178253 -507.630658116 -507.630658116 Force two-norm initial, final = 1.07769 4.97547e-12 Force max component initial, final = 0.945518 3.10601e-12 Final line search alpha, max atom move = 1 3.10601e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8034 | 2.8034 | 2.8034 | 0.0 | 89.10 Neigh | 0.085541 | 0.085541 | 0.085541 | 0.0 | 2.72 Comm | 0.084324 | 0.084324 | 0.084324 | 0.0 | 2.68 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.03 Other | | 0.1718 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876042 -507.77767 -507.77767 -313.02512 380.83766 64.692736 -1384.6058 -507.77767 0 876100 -507.78551 -507.78551 -3.8705473 5.2439592 -5.9415287 -10.914072 -507.78551 0 876200 -507.78561 -507.78561 1.5528168 2.4959431 1.9382525 0.22425476 -507.78561 0 876300 -507.78562 -507.78562 0.15744078 0.13495364 0.20937865 0.12799003 -507.78562 0 876400 -507.78562 -507.78562 0.00056117601 0.079456927 -0.089443365 0.011669966 -507.78562 0 876500 -507.78562 -507.78562 -0.00026695475 -9.4316938e-05 -0.00043315886 -0.00027338844 -507.78562 0 876600 -507.78562 -507.78562 -2.8411997e-09 2.0093667e-09 6.1417086e-09 -1.6674674e-08 -507.78562 0 876657 -507.78562 -507.78562 -2.3379652e-08 -3.5458744e-08 -1.700274e-08 -1.7677473e-08 -507.78562 0 Loop time of 2.41096 on 1 procs for 615 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 = -507.777668175 -507.785616201 -507.785616201 Force two-norm initial, final = 1.18924 3.6508e-11 Force max component initial, final = 1.09353 2.79885e-11 Final line search alpha, max atom move = 1 2.79885e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0899 | 2.0899 | 2.0899 | 0.0 | 86.68 Neigh | 0.085434 | 0.085434 | 0.085434 | 0.0 | 3.54 Comm | 0.08077 | 0.08077 | 0.08077 | 0.0 | 3.35 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.03 Other | | 0.1539 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 876657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876657 -507.94287 -507.94287 -347.52102 254.80485 75.698234 -1373.0661 -507.94287 0 876700 -507.94943 -507.94943 -26.471766 -96.5697 -11.302028 28.45643 -507.94943 0 876800 -507.94975 -507.94975 -1.7272048 -1.7485313 6.4034574 -9.8365404 -507.94975 0 876900 -507.94975 -507.94975 3.3619498 0.78395202 8.1849196 1.1169778 -507.94975 0 877000 -507.94975 -507.94975 -1.0720112 -0.36578474 -0.58888001 -2.2613689 -507.94975 0 877100 -507.94975 -507.94975 -0.012964292 -0.0073415244 -0.011183016 -0.020368336 -507.94975 0 877200 -507.94975 -507.94975 -0.00030600579 -0.00031843356 -0.00011137373 -0.00048821007 -507.94975 0 877300 -507.94975 -507.94975 -9.4689541e-05 -0.00014824212 -4.3851717e-05 -9.1974782e-05 -507.94975 0 877400 -507.94975 -507.94975 -7.0588049e-09 -3.4403052e-07 -3.70164e-07 6.930181e-07 -507.94975 0 877417 -507.94975 -507.94975 2.2566958e-06 1.9417372e-06 2.1308737e-06 2.6974765e-06 -507.94975 0 Loop time of 2.98315 on 1 procs for 760 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 = -507.942866508 -507.949750972 -507.949750972 Force two-norm initial, final = 1.15782 3.1285e-09 Force max component initial, final = 1.08396 2.12983e-09 Final line search alpha, max atom move = 1 2.12983e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5857 | 2.5857 | 2.5857 | 0.0 | 86.68 Neigh | 0.21106 | 0.21106 | 0.21106 | 0.0 | 7.08 Comm | 0.045582 | 0.045582 | 0.045582 | 0.0 | 1.53 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.03 Other | | 0.1398 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37254 ave 37254 max 37254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37254 Ave neighs/atom = 321.155 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 : 877417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877417 -508.10559 -508.10559 -274.56524 156.32223 168.74854 -1148.7665 -508.10559 0 877500 -508.10959 -508.10959 25.115678 -26.802841 5.3801855 96.769688 -508.10959 0 877600 -508.10965 -508.10965 2.9564539 7.9005574 8.0172886 -7.0484845 -508.10965 0 877700 -508.10966 -508.10966 1.0163397 -0.48284495 -1.0837859 4.6156499 -508.10966 0 877800 -508.10966 -508.10966 0.058637436 0.23038972 0.27963793 -0.33411535 -508.10966 0 877900 -508.10966 -508.10966 -0.2457576 -0.33755488 0.010664473 -0.4103824 -508.10966 0 878000 -508.10966 -508.10966 -0.0038565973 -0.0013494734 -0.011507894 0.0012875758 -508.10966 0 878100 -508.10966 -508.10966 -2.74477e-06 -1.3825633e-05 2.9765566e-06 2.6147667e-06 -508.10966 0 878200 -508.10966 -508.10966 -3.6316002e-07 -1.541134e-07 -5.5067641e-07 -3.8469025e-07 -508.10966 0 878285 -508.10966 -508.10966 -2.1240082e-09 -2.8524705e-09 -1.5445444e-09 -1.9750098e-09 -508.10966 0 Loop time of 4.08663 on 1 procs for 868 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 = -508.105592372 -508.109656622 -508.109656622 Force two-norm initial, final = 0.9667 3.71667e-12 Force max component initial, final = 0.906592 2.25048e-12 Final line search alpha, max atom move = 1 2.25048e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2906 | 3.2906 | 3.2906 | 0.0 | 80.52 Neigh | 0.4013 | 0.4013 | 0.4013 | 0.0 | 9.82 Comm | 0.13577 | 0.13577 | 0.13577 | 0.0 | 3.32 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.03 Other | | 0.2576 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37254 ave 37254 max 37254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37254 Ave neighs/atom = 321.155 Neighbor list builds = 248 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 : 878285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878285 -508.24929 -508.24929 -235.51912 -30.606768 279.8521 -955.8027 -508.24929 0 878300 -508.25139 -508.25139 -80.554305 -32.74927 -153.6691 -55.244543 -508.25139 0 878400 -508.25166 -508.25166 0.65887484 -2.7558356 2.6800911 2.052369 -508.25166 0 878500 -508.25167 -508.25167 0.45117912 0.41518402 0.65148745 0.2868659 -508.25167 0 878600 -508.25167 -508.25167 0.094482689 0.14550377 0.059053178 0.078891115 -508.25167 0 878700 -508.25167 -508.25167 0.0018471601 0.0011131139 0.0019982099 0.0024301565 -508.25167 0 878800 -508.25167 -508.25167 -1.2151164e-07 2.7506527e-07 -4.475176e-07 -1.9208258e-07 -508.25167 0 878900 -508.25167 -508.25167 9.1201315e-09 7.4657072e-09 6.3808304e-09 1.3513857e-08 -508.25167 0 879000 -508.25167 -508.25167 1.3814557e-09 2.7244069e-09 9.8772944e-10 4.3223083e-10 -508.25167 0 879081 -508.25167 -508.25167 3.1636168e-09 3.8913781e-09 9.9751319e-10 4.6019591e-09 -508.25167 0 Loop time of 2.91319 on 1 procs for 796 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 = -508.2492907 -508.25167298 -508.25167298 Force two-norm initial, final = 0.814882 4.95779e-12 Force max component initial, final = 0.754161 3.63169e-12 Final line search alpha, max atom move = 1 3.63169e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6379 | 2.6379 | 2.6379 | 0.0 | 90.55 Neigh | 0.056592 | 0.056592 | 0.056592 | 0.0 | 1.94 Comm | 0.049053 | 0.049053 | 0.049053 | 0.0 | 1.68 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.03 Other | | 0.1685 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37274 ave 37274 max 37274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37274 Ave neighs/atom = 321.328 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 : 879081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879081 -508.36652 -508.36652 -278.03397 -318.21787 342.43602 -858.32004 -508.36652 0 879100 -508.36812 -508.36812 -18.257 -33.254374 -18.383169 -3.1334578 -508.36812 0 879200 -508.36831 -508.36831 -1.0706957 2.9851795 0.14364491 -6.3409114 -508.36831 0 879300 -508.36831 -508.36831 -0.93915139 -4.0465412 2.2659731 -1.036886 -508.36831 0 879400 -508.36831 -508.36831 0.0086894127 0.19140813 -0.15133897 -0.014000915 -508.36831 0 879500 -508.36831 -508.36831 0.0014208277 -0.019200979 -0.01648482 0.039948282 -508.36831 0 879600 -508.36831 -508.36831 1.878275e-06 -5.9276315e-05 0.00018793286 -0.00012302172 -508.36831 0 879700 -508.36831 -508.36831 1.9977202e-07 2.2180501e-07 1.7716675e-07 2.0034429e-07 -508.36831 0 879765 -508.36831 -508.36831 2.961267e-08 1.6196552e-07 -4.4082429e-08 -2.9045079e-08 -508.36831 0 Loop time of 2.90473 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 = -508.366522807 -508.36831025 -508.36831025 Force two-norm initial, final = 0.791045 1.35672e-10 Force max component initial, final = 0.67715 1.27773e-10 Final line search alpha, max atom move = 1 1.27773e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.601 | 2.601 | 2.601 | 0.0 | 89.54 Neigh | 0.067925 | 0.067925 | 0.067925 | 0.0 | 2.34 Comm | 0.048985 | 0.048985 | 0.048985 | 0.0 | 1.69 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.03 Other | | 0.1858 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37258 ave 37258 max 37258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37258 Ave neighs/atom = 321.19 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879765 -508.45449 -508.45449 -295.37604 -544.01371 381.3033 -723.41771 -508.45449 0 879800 -508.45573 -508.45573 33.443288 55.063627 12.93433 32.331908 -508.45573 0 879900 -508.45581 -508.45581 6.6512497 14.634448 8.4946522 -3.1753512 -508.45581 0 880000 -508.45581 -508.45581 1.9287512 4.8657412 2.3137926 -1.3932803 -508.45581 0 880100 -508.45581 -508.45581 -0.26180428 0.58983776 -0.15146429 -1.2237863 -508.45581 0 880200 -508.45581 -508.45581 -0.0039261826 -0.022263465 0.019956926 -0.0094720088 -508.45581 0 880300 -508.45581 -508.45581 -0.00021300985 0.0012827009 -0.00032081507 -0.0016009154 -508.45581 0 880400 -508.45581 -508.45581 -4.2078616e-06 -4.2726291e-06 -4.8986513e-06 -3.4523044e-06 -508.45581 0 880500 -508.45581 -508.45581 -2.6906843e-07 -6.7854132e-07 3.1315559e-08 -1.5997953e-07 -508.45581 0 880600 -508.45581 -508.45581 -4.6992638e-09 -6.3124859e-10 -4.0352422e-09 -9.4313008e-09 -508.45581 0 880680 -508.45581 -508.45581 6.3591586e-09 1.4432138e-09 3.041663e-09 1.4592599e-08 -508.45581 0 Loop time of 4.0013 on 1 procs for 915 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 = -508.454493425 -508.455813175 -508.455813175 Force two-norm initial, final = 0.787885 1.1955e-11 Force max component initial, final = 0.570633 1.15112e-11 Final line search alpha, max atom move = 1 1.15112e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4882 | 3.4882 | 3.4882 | 0.0 | 87.18 Neigh | 0.18821 | 0.18821 | 0.18821 | 0.0 | 4.70 Comm | 0.059235 | 0.059235 | 0.059235 | 0.0 | 1.48 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.03 Other | | 0.2643 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 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 : 880680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880680 -508.51052 -508.51052 -228.82935 -627.97433 423.92495 -482.43866 -508.51052 0 880700 -508.51114 -508.51114 -19.7977 16.997083 -6.8047668 -69.585415 -508.51114 0 880800 -508.51121 -508.51121 -0.95667434 1.4013979 4.6488964 -8.9203174 -508.51121 0 880900 -508.51121 -508.51121 0.051079437 -1.6216544 -1.3024606 3.0773533 -508.51121 0 881000 -508.51121 -508.51121 0.56708555 1.1328679 1.4662961 -0.89790736 -508.51121 0 881100 -508.51121 -508.51121 -0.36088745 -0.79054988 -0.25621429 -0.035898177 -508.51121 0 881200 -508.51121 -508.51121 -0.00092011004 -0.0040079238 -0.0071232619 0.0083708556 -508.51121 0 881300 -508.51121 -508.51121 -0.00011902316 -0.00025607088 -0.00045870597 0.00035770736 -508.51121 0 881400 -508.51121 -508.51121 -0.00012136107 -0.00020686415 -3.3650485e-05 -0.00012356856 -508.51121 0 881500 -508.51121 -508.51121 6.8658074e-08 2.9353275e-08 1.0145428e-07 7.516667e-08 -508.51121 0 881506 -508.51121 -508.51121 3.2315876e-07 4.6731828e-08 3.9429084e-07 5.284536e-07 -508.51121 0 Loop time of 3.3897 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 = -508.510523031 -508.511209434 -508.511209434 Force two-norm initial, final = 0.714766 5.22815e-10 Force max component initial, final = 0.495265 4.16782e-10 Final line search alpha, max atom move = 1 4.16782e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1438 | 3.1438 | 3.1438 | 0.0 | 92.75 Neigh | 0.033113 | 0.033113 | 0.033113 | 0.0 | 0.98 Comm | 0.038617 | 0.038617 | 0.038617 | 0.0 | 1.14 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.03 Other | | 0.173 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37242 ave 37242 max 37242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37242 Ave neighs/atom = 321.052 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 : 881506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881506 -508.53251 -508.53251 -88.641001 -576.43685 478.47017 -167.95632 -508.53251 0 881600 -508.53271 -508.53271 -3.4962887 -1.0604313 -3.9144388 -5.5139959 -508.53271 0 881700 -508.53271 -508.53271 1.3811597 -1.1117647 0.93060638 4.3246374 -508.53271 0 881800 -508.53271 -508.53271 -0.028770547 -0.0063180764 -0.013220409 -0.066773156 -508.53271 0 881900 -508.53271 -508.53271 -3.3581318e-05 0.00033109435 -0.00045624048 2.4402175e-05 -508.53271 0 882000 -508.53271 -508.53271 -2.6498875e-07 -9.2130387e-07 6.2062138e-07 -4.9428376e-07 -508.53271 0 882100 -508.53271 -508.53271 -6.0075194e-09 3.0875079e-09 -9.6502632e-09 -1.1459803e-08 -508.53271 0 882110 -508.53271 -508.53271 -2.9601088e-09 -2.5878425e-09 1.8213458e-09 -8.1138297e-09 -508.53271 0 Loop time of 2.55385 on 1 procs for 604 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 = -508.532505986 -508.532711192 -508.532711192 Force two-norm initial, final = 0.606519 8.80222e-12 Force max component initial, final = 0.454561 6.39832e-12 Final line search alpha, max atom move = 1 6.39832e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3054 | 2.3054 | 2.3054 | 0.0 | 90.27 Neigh | 0.053322 | 0.053322 | 0.053322 | 0.0 | 2.09 Comm | 0.069653 | 0.069653 | 0.069653 | 0.0 | 2.73 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.03 Other | | 0.1246 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882110 -508.52085 -508.52085 56.797111 -483.14003 537.0873 116.44406 -508.52085 0 882200 -508.521 -508.521 -1.866548 -3.7264651 -0.58191545 -1.2912634 -508.521 0 882300 -508.521 -508.521 0.059583187 0.066203047 0.057069158 0.055477356 -508.521 0 882400 -508.521 -508.521 0.00030349715 -0.00016305538 -0.00045374213 0.001527289 -508.521 0 882500 -508.521 -508.521 -1.9759228e-07 -1.8072346e-07 6.4099216e-08 -4.7615261e-07 -508.521 0 882600 -508.521 -508.521 -6.8577278e-09 -1.4921542e-08 -1.488323e-08 9.2315894e-09 -508.521 0 882700 -508.521 -508.521 -2.3243505e-09 -4.5672199e-09 -7.1077312e-09 4.7018996e-09 -508.521 0 882749 -508.521 -508.521 -2.1684784e-09 -2.0816872e-10 -5.6649019e-09 -6.3236449e-10 -508.521 0 Loop time of 2.61514 on 1 procs for 639 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 = -508.520845716 -508.52100012 -508.52100012 Force two-norm initial, final = 0.577661 5.26671e-12 Force max component initial, final = 0.42351 4.46594e-12 Final line search alpha, max atom move = 1 4.46594e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3715 | 2.3715 | 2.3715 | 0.0 | 90.68 Neigh | 0.030706 | 0.030706 | 0.030706 | 0.0 | 1.17 Comm | 0.065297 | 0.065297 | 0.065297 | 0.0 | 2.50 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.03 Other | | 0.1467 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882749 -508.47841 -508.47841 147.19387 -425.70291 584.98177 282.30274 -508.47841 0 882800 -508.47868 -508.47868 -0.5756874 -1.0278424 3.6934362 -4.392656 -508.47868 0 882900 -508.47868 -508.47868 0.78224524 -0.34767112 0.26918686 2.42522 -508.47868 0 883000 -508.47868 -508.47868 -0.081507503 -0.60859791 0.88385927 -0.51978387 -508.47868 0 883100 -508.47868 -508.47868 -0.29870606 -0.61905378 -0.22640951 -0.050654878 -508.47868 0 883200 -508.47868 -508.47868 0.00013404436 0.0029943483 0.0016815888 -0.004273804 -508.47868 0 883300 -508.47868 -508.47868 -0.0001979295 0.00072783208 0.00049418306 -0.0018158036 -508.47868 0 883400 -508.47868 -508.47868 1.8086948e-07 5.7766491e-06 3.1317679e-06 -8.3658086e-06 -508.47868 0 883500 -508.47868 -508.47868 1.6825939e-08 3.5101261e-08 3.1032275e-08 -1.5655719e-08 -508.47868 0 883580 -508.47868 -508.47868 2.8449484e-09 3.9038225e-09 3.0953777e-09 1.535645e-09 -508.47868 0 Loop time of 3.41109 on 1 procs for 831 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 = -508.478413416 -508.478682151 -508.478682151 Force two-norm initial, final = 0.61442 5.92104e-12 Force max component initial, final = 0.461291 3.07942e-12 Final line search alpha, max atom move = 1 3.07942e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1356 | 3.1356 | 3.1356 | 0.0 | 91.92 Neigh | 0.019527 | 0.019527 | 0.019527 | 0.0 | 0.57 Comm | 0.037398 | 0.037398 | 0.037398 | 0.0 | 1.10 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.03 Other | | 0.2174 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883580 -508.40947 -508.40947 183.93578 -402.89839 607.03732 347.66841 -508.40947 0 883600 -508.40977 -508.40977 -2.6984402 -6.6957847 0.31814853 -1.7176843 -508.40977 0 883700 -508.4098 -508.4098 0.51817531 0.47188945 0.71363732 0.36899915 -508.4098 0 883800 -508.4098 -508.4098 -0.0013941156 0.0010477675 -0.0022293052 -0.0030008091 -508.4098 0 883900 -508.4098 -508.4098 -1.1981268e-06 -2.4253849e-05 -1.1247259e-05 3.1906728e-05 -508.4098 0 884000 -508.4098 -508.4098 1.8755643e-08 5.0538476e-09 9.0895186e-08 -3.9682103e-08 -508.4098 0 884049 -508.4098 -508.4098 -1.6157955e-08 -6.1867817e-08 -1.5670324e-08 2.9064276e-08 -508.4098 0 Loop time of 2.02924 on 1 procs for 469 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 = -508.409473861 -508.409796365 -508.409796365 Force two-norm initial, final = 0.639018 5.99203e-11 Force max component initial, final = 0.478722 4.88075e-11 Final line search alpha, max atom move = 1 4.88075e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9054 | 1.9054 | 1.9054 | 0.0 | 93.90 Neigh | 0.025887 | 0.025887 | 0.025887 | 0.0 | 1.28 Comm | 0.020703 | 0.020703 | 0.020703 | 0.0 | 1.02 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.03 Other | | 0.07648 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884049 -508.3214 -508.3214 232.80463 -326.46793 593.96689 430.91495 -508.3214 0 884100 -508.32185 -508.32185 -2.7437567 6.8333463 -6.5427216 -8.5218947 -508.32185 0 884200 -508.32187 -508.32187 0.40294479 0.52441231 0.39497592 0.28944613 -508.32187 0 884300 -508.32187 -508.32187 -0.0023494679 0.29072945 -0.07263564 -0.22514221 -508.32187 0 884400 -508.32187 -508.32187 -0.0067312651 0.011893982 -0.017195851 -0.014891926 -508.32187 0 884500 -508.32187 -508.32187 3.3639838e-07 -9.5112167e-05 4.3484289e-06 9.1772933e-05 -508.32187 0 884600 -508.32187 -508.32187 1.8380647e-08 -6.7549557e-08 8.2503994e-08 4.0187503e-08 -508.32187 0 884692 -508.32187 -508.32187 2.6321064e-09 5.845155e-09 -1.2556757e-09 3.30684e-09 -508.32187 0 Loop time of 2.69912 on 1 procs for 643 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 = -508.321400321 -508.321867626 -508.321867626 Force two-norm initial, final = 0.63781 7.116e-12 Force max component initial, final = 0.468464 4.61172e-12 Final line search alpha, max atom move = 1 4.61172e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4589 | 2.4589 | 2.4589 | 0.0 | 91.10 Neigh | 0.043389 | 0.043389 | 0.043389 | 0.0 | 1.61 Comm | 0.055336 | 0.055336 | 0.055336 | 0.0 | 2.05 Output | 0.015814 | 0.015814 | 0.015814 | 0.0 | 0.59 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.03 Other | | 0.1249 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 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 : 884692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884692 -508.22817 -508.22817 350.64924 -100.91317 537.856 615.0049 -508.22817 0 884700 -508.22892 -508.22892 5.844105 9.2788046 -14.705402 22.958913 -508.22892 0 884800 -508.22928 -508.22928 -11.257547 -11.442186 -14.358311 -7.9721444 -508.22928 0 884900 -508.22928 -508.22928 -0.037956937 -0.079899206 1.1084598 -1.1424314 -508.22928 0 885000 -508.22928 -508.22928 1.4978022 1.4553323 2.0275873 1.0104872 -508.22928 0 885100 -508.22928 -508.22928 -0.01594145 -0.01203716 -0.017360271 -0.018426921 -508.22928 0 885200 -508.22928 -508.22928 -8.9605169e-06 -5.1553496e-05 -2.9100864e-05 5.3772809e-05 -508.22928 0 885207 -508.22928 -508.22928 2.7758341e-05 2.28531e-05 4.5002363e-05 1.541956e-05 -508.22928 0 Loop time of 2.24519 on 1 procs for 515 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 = -508.228166704 -508.229283055 -508.229283055 Force two-norm initial, final = 0.662081 1.11992e-07 Force max component initial, final = 0.485125 3.55016e-08 Final line search alpha, max atom move = 1 3.55016e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.907 | 1.907 | 1.907 | 0.0 | 84.94 Neigh | 0.10412 | 0.10412 | 0.10412 | 0.0 | 4.64 Comm | 0.06282 | 0.06282 | 0.06282 | 0.0 | 2.80 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.03 Other | | 0.1704 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 885207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885207 -508.14838 -508.14838 403.86712 94.857031 432.22131 684.52301 -508.14838 0 885300 -508.14997 -508.14997 3.3844285 1.6514379 4.0041031 4.4977443 -508.14997 0 885400 -508.14997 -508.14997 -0.03465023 1.901711 2.2141136 -4.2197753 -508.14997 0 885500 -508.14997 -508.14997 -1.1401685 -1.2040989 -2.2633644 0.046957835 -508.14997 0 885600 -508.14997 -508.14997 0.0026783875 0.026206454 0.0031845084 -0.0213558 -508.14997 0 885700 -508.14997 -508.14997 3.9057034e-05 1.6000516e-05 4.8752704e-05 5.241788e-05 -508.14997 0 885717 -508.14997 -508.14997 -5.0715036e-06 -5.1363029e-05 3.7357786e-05 -1.2092673e-06 -508.14997 0 Loop time of 2.13215 on 1 procs for 510 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 = -508.148379457 -508.149968321 -508.149968321 Force two-norm initial, final = 0.661897 8.97005e-08 Force max component initial, final = 0.540091 4.05371e-08 Final line search alpha, max atom move = 1 4.05371e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9301 | 1.9301 | 1.9301 | 0.0 | 90.52 Neigh | 0.048536 | 0.048536 | 0.048536 | 0.0 | 2.28 Comm | 0.021879 | 0.021879 | 0.021879 | 0.0 | 1.03 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.03 Other | | 0.1309 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885717 -508.09041 -508.09041 243.87672 -13.965122 286.22615 459.36913 -508.09041 0 885800 -508.09119 -508.09119 -4.0195293 -7.8913781 4.9247251 -9.091935 -508.09119 0 885900 -508.0912 -508.0912 2.6253776 -3.3313516 3.5276989 7.6797856 -508.0912 0 886000 -508.0912 -508.0912 0.62857148 1.8174445 -1.0719967 1.1402666 -508.0912 0 886100 -508.0912 -508.0912 0.070016179 0.1222944 0.091529966 -0.0037758254 -508.0912 0 886200 -508.0912 -508.0912 0.0054928763 -0.046018819 0.10014212 -0.037644674 -508.0912 0 886300 -508.0912 -508.0912 0.00041737092 0.0026135343 0.0094937291 -0.010855151 -508.0912 0 886400 -508.0912 -508.0912 0.00019964163 -0.00044325551 0.0034823303 -0.0024401499 -508.0912 0 886500 -508.0912 -508.0912 6.4487759e-08 -2.6240703e-08 -6.8731054e-08 2.8843504e-07 -508.0912 0 886600 -508.0912 -508.0912 -9.1752335e-09 -1.4417928e-08 -8.9571329e-09 -4.1506396e-09 -508.0912 0 886636 -508.0912 -508.0912 6.7196411e-09 1.1233513e-08 7.452403e-09 1.473007e-09 -508.0912 0 Loop time of 3.71996 on 1 procs for 919 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 = -508.090414426 -508.091201506 -508.091201506 Force two-norm initial, final = 0.440881 1.4042e-11 Force max component initial, final = 0.362552 8.86781e-12 Final line search alpha, max atom move = 1 8.86781e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3303 | 3.3303 | 3.3303 | 0.0 | 89.53 Neigh | 0.10856 | 0.10856 | 0.10856 | 0.0 | 2.92 Comm | 0.082244 | 0.082244 | 0.082244 | 0.0 | 2.21 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.03 Other | | 0.1975 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 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 : 886636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886636 -508.05191 -508.05191 67.014868 -136.16064 140.75559 196.44966 -508.05191 0 886700 -508.05207 -508.05207 -0.04494659 -1.8248208 1.8192479 -0.12926685 -508.05207 0 886800 -508.05207 -508.05207 -0.15537676 0.85955752 -1.012926 -0.31276179 -508.05207 0 886900 -508.05207 -508.05207 0.37943367 0.2787131 0.55350693 0.30608097 -508.05207 0 887000 -508.05207 -508.05207 -0.077226718 -0.106769 -0.064611911 -0.060299245 -508.05207 0 887100 -508.05207 -508.05207 -0.017039614 0.016922063 -0.11636239 0.048321486 -508.05207 0 887200 -508.05207 -508.05207 -0.00028359351 -0.00012832159 0.00025278403 -0.00097524295 -508.05207 0 887271 -508.05207 -508.05207 6.2279268e-05 0.00013193163 0.00022304388 -0.00016813771 -508.05207 0 Loop time of 1.93466 on 1 procs for 635 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 = -508.051908501 -508.052074556 -508.052074556 Force two-norm initial, final = 0.224159 2.52696e-07 Force max component initial, final = 0.155076 1.76072e-07 Final line search alpha, max atom move = 1 1.76072e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7746 | 1.7746 | 1.7746 | 0.0 | 91.73 Neigh | 0.012825 | 0.012825 | 0.012825 | 0.0 | 0.66 Comm | 0.029065 | 0.029065 | 0.029065 | 0.0 | 1.50 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.04 Other | | 0.1172 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887271 -508.03216 -508.03216 -25.705556 -88.78439 18.536742 -6.8690208 -508.03216 0 887300 -508.03218 -508.03218 -0.95045646 -0.44101757 -0.59102145 -1.8193304 -508.03218 0 887400 -508.03218 -508.03218 0.067578655 0.018129233 0.067254621 0.11735211 -508.03218 0 887500 -508.03218 -508.03218 0.00054561098 -0.00030052315 5.7535074e-05 0.001879821 -508.03218 0 887600 -508.03218 -508.03218 0.00016211706 0.00017738795 6.6229677e-05 0.00024273355 -508.03218 0 887700 -508.03218 -508.03218 -5.4355467e-07 -1.9784563e-06 5.0983073e-07 -1.6203848e-07 -508.03218 0 887800 -508.03218 -508.03218 -7.5058585e-09 -6.4579557e-09 -8.5012503e-09 -7.5583696e-09 -508.03218 0 887837 -508.03218 -508.03218 1.5111611e-09 6.924012e-09 5.8968204e-09 -8.287349e-09 -508.03218 0 Loop time of 1.60908 on 1 procs for 566 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 = -508.032160981 -508.032176497 -508.032176497 Force two-norm initial, final = 0.0734065 1.28685e-11 Force max component initial, final = 0.0700904 6.54228e-12 Final line search alpha, max atom move = 1 6.54228e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4342 | 1.4342 | 1.4342 | 0.0 | 89.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0503 | 0.0503 | 0.0503 | 0.0 | 3.13 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.05 Other | | 0.1237 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 887837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887837 -508.03239 -508.03239 -108.80669 -45.083719 -104.27762 -177.05874 -508.03239 0 887900 -508.03261 -508.03261 -0.015273896 4.4226601 3.6932604 -8.1617423 -508.03261 0 888000 -508.03261 -508.03261 -1.9044878 0.025295672 -0.68878256 -5.0499764 -508.03261 0 888100 -508.03261 -508.03261 0.67568676 2.0907404 2.2455965 -2.3092766 -508.03261 0 888200 -508.03261 -508.03261 -1.8130525 -1.901297 -1.6863443 -1.8515163 -508.03261 0 888300 -508.03261 -508.03261 -0.039503996 -0.092266831 0.2147497 -0.24099486 -508.03261 0 888400 -508.03261 -508.03261 -0.0011977513 0.042720447 0.0041039604 -0.050417661 -508.03261 0 888500 -508.03261 -508.03261 0.01482814 0.014904416 0.017132618 0.012447387 -508.03261 0 888600 -508.03261 -508.03261 -0.00011504962 -0.00010910034 -0.0001317882 -0.00010426032 -508.03261 0 888700 -508.03261 -508.03261 -9.0119522e-08 -7.1149121e-08 -1.092282e-07 -8.9981241e-08 -508.03261 0 888726 -508.03261 -508.03261 -6.1047707e-09 -7.5860746e-10 -1.3282649e-08 -4.2730556e-09 -508.03261 0 Loop time of 2.5671 on 1 procs for 889 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 = -508.032394421 -508.032614869 -508.032614869 Force two-norm initial, final = 0.176437 1.25689e-11 Force max component initial, final = 0.139775 1.04847e-11 Final line search alpha, max atom move = 1 1.04847e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2668 | 2.2668 | 2.2668 | 0.0 | 88.30 Neigh | 0.13284 | 0.13284 | 0.13284 | 0.0 | 5.17 Comm | 0.040802 | 0.040802 | 0.040802 | 0.0 | 1.59 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.04 Other | | 0.1253 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 888726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888726 -508.05494 -508.05494 -232.53691 -117.8119 -243.62343 -336.17539 -508.05494 0 888800 -508.05574 -508.05574 -0.089245887 -1.3921588 -1.1320763 2.2564975 -508.05574 0 888900 -508.05575 -508.05575 1.3744034 2.6613315 0.18758145 1.2742972 -508.05575 0 889000 -508.05575 -508.05575 0.080952566 -0.45356816 0.42210141 0.27432444 -508.05575 0 889100 -508.05575 -508.05575 0.34032012 0.53127579 -0.17302246 0.66270703 -508.05575 0 889200 -508.05575 -508.05575 -2.4136591e-05 0.00068808224 -0.0015864702 0.00082597823 -508.05575 0 889300 -508.05575 -508.05575 -0.00022684753 -0.00036306138 -0.00048579171 0.00016831051 -508.05575 0 889400 -508.05575 -508.05575 2.7738327e-08 2.7262657e-08 8.299858e-08 -2.7046254e-08 -508.05575 0 889500 -508.05575 -508.05575 4.7646426e-08 3.2965677e-08 3.9628911e-08 7.034469e-08 -508.05575 0 889555 -508.05575 -508.05575 -3.8501215e-09 -5.1480159e-09 -5.4370805e-09 -9.6526813e-10 -508.05575 0 Loop time of 2.79122 on 1 procs for 829 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 = -508.054944004 -508.055745955 -508.055745955 Force two-norm initial, final = 0.358658 6.16513e-12 Force max component initial, final = 0.265358 4.29086e-12 Final line search alpha, max atom move = 1 4.29086e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5337 | 2.5337 | 2.5337 | 0.0 | 90.77 Neigh | 0.040528 | 0.040528 | 0.040528 | 0.0 | 1.45 Comm | 0.050678 | 0.050678 | 0.050678 | 0.0 | 1.82 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.04 Other | | 0.1651 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37526 ave 37526 max 37526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37526 Ave neighs/atom = 323.5 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889555 -508.10066 -508.10066 -270.67018 -59.600436 -374.10849 -378.3016 -508.10066 0 889600 -508.10174 -508.10174 9.2248546 -39.899138 45.684887 21.888815 -508.10174 0 889700 -508.10178 -508.10178 0.6091332 -0.55363261 -1.1069919 3.4880241 -508.10178 0 889800 -508.10178 -508.10178 2.2172277 3.0303472 3.591719 0.029616884 -508.10178 0 889900 -508.10178 -508.10178 -0.43664679 0.098356327 0.12522412 -1.5335208 -508.10178 0 890000 -508.10178 -508.10178 0.024657743 0.036482208 0.010111712 0.027379309 -508.10178 0 890100 -508.10178 -508.10178 -0.0014381091 -0.0026951433 0.00036080675 -0.0019799909 -508.10178 0 890200 -508.10178 -508.10178 -1.7821762e-06 -2.2737657e-05 -2.1928778e-06 1.9584006e-05 -508.10178 0 890300 -508.10178 -508.10178 1.5327087e-09 2.5096818e-08 1.0144651e-08 -3.0643342e-08 -508.10178 0 890328 -508.10178 -508.10178 7.1572321e-08 8.9170362e-08 7.3120454e-08 5.2426148e-08 -508.10178 0 Loop time of 2.18996 on 1 procs for 773 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 = -508.100664456 -508.101781557 -508.101781557 Force two-norm initial, final = 0.444457 1.11363e-10 Force max component initial, final = 0.298542 7.03523e-11 Final line search alpha, max atom move = 1 7.03523e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9939 | 1.9939 | 1.9939 | 0.0 | 91.05 Neigh | 0.031496 | 0.031496 | 0.031496 | 0.0 | 1.44 Comm | 0.032376 | 0.032376 | 0.032376 | 0.0 | 1.48 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.04 Other | | 0.1311 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37506 ave 37506 max 37506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37506 Ave neighs/atom = 323.328 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890328 -508.15953 -508.15953 -90.25976 296.42982 -468.23917 -98.969929 -508.15953 0 890400 -508.15989 -508.15989 -5.8839503 -5.7063834 -15.636492 3.6910243 -508.15989 0 890500 -508.1599 -508.1599 1.7934151 1.3951815 1.0904658 2.8945978 -508.1599 0 890600 -508.1599 -508.1599 -0.15152368 0.10429568 -0.26806971 -0.29079702 -508.1599 0 890700 -508.1599 -508.1599 0.00010567104 0.00012000632 0.000123559 7.3447807e-05 -508.1599 0 890800 -508.1599 -508.1599 -2.5213097e-07 -2.335511e-07 -2.1922854e-07 -3.0361327e-07 -508.1599 0 890869 -508.1599 -508.1599 1.0648234e-08 3.2511516e-08 -2.9660147e-09 2.3991997e-09 -508.1599 0 Loop time of 2.20379 on 1 procs for 541 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 = -508.159529787 -508.159897245 -508.159897245 Force two-norm initial, final = 0.452082 4.43767e-11 Force max component initial, final = 0.369423 2.5644e-11 Final line search alpha, max atom move = 1 2.5644e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9946 | 1.9946 | 1.9946 | 0.0 | 90.51 Neigh | 0.033545 | 0.033545 | 0.033545 | 0.0 | 1.52 Comm | 0.092884 | 0.092884 | 0.092884 | 0.0 | 4.21 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.03 Other | | 0.08199 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37298 ave 37298 max 37298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37298 Ave neighs/atom = 321.534 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890869 -508.2138 -508.2138 69.709982 565.10794 -522.96787 166.98988 -508.2138 0 890900 -508.21398 -508.21398 0.69664089 1.7565265 -1.6001515 1.9335476 -508.21398 0 891000 -508.21399 -508.21399 0.35025854 -0.36084299 0.3975314 1.0140872 -508.21399 0 891100 -508.21399 -508.21399 -1.8663193 -1.9402199 -2.4000937 -1.2586443 -508.21399 0 891200 -508.21399 -508.21399 0.12735565 0.14763015 0.10371727 0.13071954 -508.21399 0 891300 -508.21399 -508.21399 -0.0027055293 -0.002590985 -0.0024332938 -0.0030923091 -508.21399 0 891370 -508.21399 -508.21399 -1.9828579e-05 0.00039540357 -0.00064311187 0.00018822256 -508.21399 0 Loop time of 2.05141 on 1 procs for 501 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 = -508.213799656 -508.213992807 -508.213992807 Force two-norm initial, final = 0.622428 6.17747e-07 Force max component initial, final = 0.445813 5.07524e-07 Final line search alpha, max atom move = 1 5.07524e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7722 | 1.7722 | 1.7722 | 0.0 | 86.39 Neigh | 0.019296 | 0.019296 | 0.019296 | 0.0 | 0.94 Comm | 0.080618 | 0.080618 | 0.080618 | 0.0 | 3.93 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.03 Other | | 0.1786 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37254 ave 37254 max 37254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37254 Ave neighs/atom = 321.155 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891370 -508.25389 -508.25389 105.29925 636.91205 -549.48751 228.47321 -508.25389 0 891400 -508.25411 -508.25411 5.7407269 10.676419 -27.226191 33.771952 -508.25411 0 891500 -508.25412 -508.25412 0.19322929 -0.10781862 0.44254961 0.24495689 -508.25412 0 891600 -508.25412 -508.25412 0.0087481087 0.012194761 -0.038507312 0.052556877 -508.25412 0 891700 -508.25412 -508.25412 0.035967207 0.022735439 0.021991331 0.063174851 -508.25412 0 891800 -508.25412 -508.25412 -0.00021392442 -0.00022011802 -0.00021524014 -0.00020641509 -508.25412 0 891900 -508.25412 -508.25412 1.2900141e-07 4.6614023e-07 -1.709669e-07 9.1830909e-08 -508.25412 0 891901 -508.25412 -508.25412 8.6493147e-08 1.3512595e-07 2.3888824e-07 -1.1453475e-07 -508.25412 0 Loop time of 2.02838 on 1 procs for 531 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 = -508.253888188 -508.254122326 -508.254122326 Force two-norm initial, final = 0.688108 3.06178e-10 Force max component initial, final = 0.502486 1.88544e-10 Final line search alpha, max atom move = 1 1.88544e-10 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7483 | 1.7483 | 1.7483 | 0.0 | 86.19 Neigh | 0.049611 | 0.049611 | 0.049611 | 0.0 | 2.45 Comm | 0.083394 | 0.083394 | 0.083394 | 0.0 | 4.11 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.03 Other | | 0.1462 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891901 -508.27529 -508.27529 61.175604 610.61607 -558.43189 131.34263 -508.27529 0 892000 -508.27547 -508.27547 -0.45480989 0.40633338 4.1967395 -5.9675025 -508.27547 0 892100 -508.27547 -508.27547 -0.078954591 6.3973478 -2.213823 -4.4203886 -508.27547 0 892200 -508.27547 -508.27547 0.58722062 1.5789116 -0.16872329 0.35147357 -508.27547 0 892300 -508.27547 -508.27547 0.28983642 0.40488457 0.18435252 0.28027217 -508.27547 0 892400 -508.27547 -508.27547 0.0010563617 0.020487937 -0.0065566747 -0.010762178 -508.27547 0 892500 -508.27547 -508.27547 0.00022871737 0.00027663406 0.00020358111 0.00020593692 -508.27547 0 892600 -508.27547 -508.27547 3.9617199e-07 3.4501644e-07 -8.8270328e-07 1.7262028e-06 -508.27547 0 892700 -508.27547 -508.27547 -5.8110908e-10 4.2496848e-08 -1.6750048e-08 -2.7490127e-08 -508.27547 0 892782 -508.27547 -508.27547 -1.7852164e-09 -2.4969919e-09 -1.2723326e-08 9.8646684e-09 -508.27547 0 Loop time of 3.80801 on 1 procs for 881 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 = -508.275287637 -508.275474353 -508.275474353 Force two-norm initial, final = 0.661341 1.3269e-11 Force max component initial, final = 0.481783 1.00424e-11 Final line search alpha, max atom move = 1 1.00424e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4614 | 3.4614 | 3.4614 | 0.0 | 90.90 Neigh | 0.029081 | 0.029081 | 0.029081 | 0.0 | 0.76 Comm | 0.06369 | 0.06369 | 0.06369 | 0.0 | 1.67 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.03 Other | | 0.2523 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37250 ave 37250 max 37250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37250 Ave neighs/atom = 321.121 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892782 -508.27536 -508.27536 -11.610819 552.04835 -558.58847 -28.292335 -508.27536 0 892800 -508.27551 -508.27551 0.41015517 0.93680725 -2.6925721 2.9862303 -508.27551 0 892900 -508.27552 -508.27552 -1.2946622 1.4286135 -3.9442419 -1.3683583 -508.27552 0 893000 -508.27552 -508.27552 0.33633654 0.28755907 0.15447261 0.56697795 -508.27552 0 893100 -508.27552 -508.27552 0.00066520973 -0.00056667219 -0.0014301634 0.0039924648 -508.27552 0 893200 -508.27552 -508.27552 -2.4492014e-06 5.0175331e-06 5.3311963e-06 -1.7696334e-05 -508.27552 0 893300 -508.27552 -508.27552 -1.9032539e-07 -1.5931193e-07 -2.0221472e-07 -2.0944951e-07 -508.27552 0 893400 -508.27552 -508.27552 1.7801636e-08 1.9190599e-08 2.1048557e-08 1.3165754e-08 -508.27552 0 893408 -508.27552 -508.27552 5.4263795e-10 -3.9929933e-10 -3.2436998e-10 2.3515832e-09 -508.27552 0 Loop time of 2.67406 on 1 procs for 626 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 = -508.27536477 -508.275519442 -508.275519442 Force two-norm initial, final = 0.620205 2.93231e-12 Force max component initial, final = 0.440754 1.85552e-12 Final line search alpha, max atom move = 1 1.85552e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4477 | 2.4477 | 2.4477 | 0.0 | 91.54 Neigh | 0.029591 | 0.029591 | 0.029591 | 0.0 | 1.11 Comm | 0.027132 | 0.027132 | 0.027132 | 0.0 | 1.01 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.03 Other | | 0.1687 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 20 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 : 893408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893408 -508.25211 -508.25211 -52.976062 498.59613 -555.05183 -102.47249 -508.25211 0 893500 -508.25226 -508.25226 0.54925298 0.66941158 0.83430136 0.144046 -508.25226 0 893600 -508.25226 -508.25226 -0.25809999 -1.3823892 1.3260406 -0.71795134 -508.25226 0 893700 -508.25226 -508.25226 0.01457714 0.015903237 0.014738856 0.013089326 -508.25226 0 893800 -508.25226 -508.25226 0.00015686704 -0.00086900651 0.0045828538 -0.0032432461 -508.25226 0 893900 -508.25226 -508.25226 5.0185892e-09 2.8836125e-08 -2.6293659e-08 1.2513302e-08 -508.25226 0 894000 -508.25226 -508.25226 2.2493081e-09 1.9516638e-09 1.4187065e-08 -9.3908047e-09 -508.25226 0 894075 -508.25226 -508.25226 -3.2219923e-09 -4.0689784e-09 -1.3607928e-09 -4.2362057e-09 -508.25226 0 Loop time of 2.01422 on 1 procs for 667 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 = -508.252108361 -508.252256273 -508.252256273 Force two-norm initial, final = 0.594847 5.37694e-12 Force max component initial, final = 0.437958 3.34255e-12 Final line search alpha, max atom move = 1 3.34255e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8039 | 1.8039 | 1.8039 | 0.0 | 89.56 Neigh | 0.009207 | 0.009207 | 0.009207 | 0.0 | 0.46 Comm | 0.046538 | 0.046538 | 0.046538 | 0.0 | 2.31 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.04 Other | | 0.1535 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37066 ave 37066 max 37066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37066 Ave neighs/atom = 319.534 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894075 -508.20357 -508.20357 -48.827333 418.06935 -545.04649 -19.504858 -508.20357 0 894100 -508.20382 -508.20382 -8.6068499 -4.0182999 -10.285918 -11.516331 -508.20382 0 894200 -508.20383 -508.20383 -0.068030926 -0.56132942 -0.022492449 0.3797291 -508.20383 0 894300 -508.20383 -508.20383 -0.088607659 -0.97111628 0.37857979 0.32671351 -508.20383 0 894400 -508.20383 -508.20383 -0.027002207 -0.049750728 0.077523108 -0.108779 -508.20383 0 894500 -508.20383 -508.20383 0.0015377692 0.0017760272 0.0020293486 0.00080793174 -508.20383 0 894600 -508.20383 -508.20383 -4.8040259e-09 1.7782346e-06 -1.8736907e-06 8.1044046e-08 -508.20383 0 894609 -508.20383 -508.20383 -3.8018974e-06 -6.2588624e-06 -1.6033427e-06 -3.543487e-06 -508.20383 0 Loop time of 1.43477 on 1 procs for 534 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 = -508.20357116 -508.203825447 -508.203825447 Force two-norm initial, final = 0.546752 5.89047e-09 Force max component initial, final = 0.430048 4.93707e-09 Final line search alpha, max atom move = 1 4.93707e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3145 | 1.3145 | 1.3145 | 0.0 | 91.61 Neigh | 0.0033882 | 0.0033882 | 0.0033882 | 0.0 | 0.24 Comm | 0.021341 | 0.021341 | 0.021341 | 0.0 | 1.49 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.05 Other | | 0.09479 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37066 ave 37066 max 37066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37066 Ave neighs/atom = 319.534 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894609 -508.12873 -508.12873 -35.970594 258.92678 -523.5049 156.66634 -508.12873 0 894700 -508.12927 -508.12927 2.2482395 3.2533392 0.49266199 2.9987173 -508.12927 0 894800 -508.12928 -508.12928 0.16868718 0.58659908 0.79938749 -0.87992504 -508.12928 0 894900 -508.12928 -508.12928 -0.014977164 0.0069410579 -0.022786603 -0.029085947 -508.12928 0 895000 -508.12928 -508.12928 -0.012770539 -0.011121073 -0.010681368 -0.016509175 -508.12928 0 895100 -508.12928 -508.12928 -6.0014798e-06 -4.8642818e-05 2.7856754e-05 2.7816242e-06 -508.12928 0 895196 -508.12928 -508.12928 -3.6990457e-08 -8.8716452e-08 5.1118984e-08 -7.3373903e-08 -508.12928 0 Loop time of 1.42001 on 1 procs for 587 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 = -508.128729955 -508.129275562 -508.129275562 Force two-norm initial, final = 0.490772 1.06344e-10 Force max component initial, final = 0.413044 6.9987e-11 Final line search alpha, max atom move = 1 6.9987e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2744 | 1.2744 | 1.2744 | 0.0 | 89.74 Neigh | 0.026526 | 0.026526 | 0.026526 | 0.0 | 1.87 Comm | 0.024133 | 0.024133 | 0.024133 | 0.0 | 1.70 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.05 Other | | 0.09418 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37106 ave 37106 max 37106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37106 Ave neighs/atom = 319.879 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895196 -508.02796 -508.02796 -23.093558 44.02186 -480.35531 367.05277 -508.02796 0 895200 -508.02864 -508.02864 603.50421 675.46316 655.3408 479.70867 -508.02864 0 895300 -508.029 -508.029 0.011882183 -0.67414391 0.66038572 0.049404741 -508.029 0 895400 -508.029 -508.029 0.78964261 0.3440294 1.7712799 0.25361855 -508.029 0 895500 -508.029 -508.029 -0.078888138 -0.14806368 0.055852793 -0.14445353 -508.029 0 895600 -508.029 -508.029 -0.0066951837 -0.036479514 0.048357985 -0.031964022 -508.029 0 895700 -508.029 -508.029 -0.00029493605 2.4850725e-05 -0.0012402351 0.00033057619 -508.029 0 895800 -508.029 -508.029 -2.0287384e-06 2.5493256e-06 -1.1839184e-07 -8.5171491e-06 -508.029 0 895900 -508.029 -508.029 -9.8426038e-08 -1.7922474e-06 -5.7670059e-07 2.0736699e-06 -508.029 0 896000 -508.029 -508.029 -4.9837513e-10 -9.7919216e-10 -9.9362026e-10 4.7768702e-10 -508.029 0 896069 -508.029 -508.029 -4.4512384e-09 -4.3556491e-09 -6.0436405e-09 -2.9544256e-09 -508.029 0 Loop time of 1.95314 on 1 procs for 873 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.027960782 -508.028999468 -508.028999468 Force two-norm initial, final = 0.503022 6.59372e-12 Force max component initial, final = 0.379002 4.76952e-12 Final line search alpha, max atom move = 1 4.76952e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7886 | 1.7886 | 1.7886 | 0.0 | 91.58 Neigh | 0.0165 | 0.0165 | 0.0165 | 0.0 | 0.84 Comm | 0.036674 | 0.036674 | 0.036674 | 0.0 | 1.88 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.05 Other | | 0.1102 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37150 ave 37150 max 37150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37150 Ave neighs/atom = 320.259 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 : 896069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896069 -507.90413 -507.90413 32.489955 -136.93668 -396.02454 630.43109 -507.90413 0 896100 -507.90612 -507.90612 9.4774639 56.726491 -134.16788 105.87378 -507.90612 0 896200 -507.90623 -507.90623 -1.3079307 1.5637859 0.43318984 -5.9207679 -507.90623 0 896300 -507.90623 -507.90623 0.13297306 -1.0607311 -1.0346303 2.4942806 -507.90623 0 896400 -507.90623 -507.90623 0.31341706 0.64906878 -0.3101406 0.60132302 -507.90623 0 896500 -507.90623 -507.90623 -0.0069414327 0.060758127 -0.032844026 -0.048738399 -507.90623 0 896600 -507.90623 -507.90623 0.00057700325 0.00071702348 -0.00090832035 0.0019223066 -507.90623 0 896700 -507.90623 -507.90623 1.2196353e-05 1.3351569e-05 6.085255e-06 1.7152236e-05 -507.90623 0 896800 -507.90623 -507.90623 -5.1556969e-07 1.6776165e-06 3.2120076e-06 -6.4363332e-06 -507.90623 0 896900 -507.90623 -507.90623 -1.5496369e-09 -5.1503225e-11 -3.6168749e-09 -9.8053247e-10 -507.90623 0 896946 -507.90623 -507.90623 1.3495485e-09 -1.0968085e-09 2.6910987e-09 2.4543554e-09 -507.90623 0 Loop time of 2.08737 on 1 procs for 877 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 = -507.90413094 -507.906227532 -507.906227532 Force two-norm initial, final = 0.63267 3.74519e-12 Force max component initial, final = 0.49743 2.12385e-12 Final line search alpha, max atom move = 1 2.12385e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8565 | 1.8565 | 1.8565 | 0.0 | 88.94 Neigh | 0.050007 | 0.050007 | 0.050007 | 0.0 | 2.40 Comm | 0.065944 | 0.065944 | 0.065944 | 0.0 | 3.16 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.05 Other | | 0.1137 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37170 ave 37170 max 37170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37170 Ave neighs/atom = 320.431 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 : 896946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896946 -507.76596 -507.76596 165.78653 -201.87741 -267.46357 966.70058 -507.76596 0 897000 -507.77034 -507.77034 15.880975 0.1338754 28.721118 18.787931 -507.77034 0 897100 -507.77046 -507.77046 1.8836801 -0.24494466 3.2195969 2.6763881 -507.77046 0 897200 -507.77046 -507.77046 0.32294784 1.0675783 -0.021458349 -0.077276434 -507.77046 0 897300 -507.77046 -507.77046 -0.079321342 -0.089441276 -0.086970584 -0.061552166 -507.77046 0 897400 -507.77046 -507.77046 -3.9008292e-06 -2.7957335e-06 3.9854769e-07 -9.3053018e-06 -507.77046 0 897500 -507.77046 -507.77046 1.1157645e-08 -1.8554256e-07 2.1110931e-07 7.9061854e-09 -507.77046 0 897531 -507.77046 -507.77046 -3.652916e-08 -3.8692117e-08 -3.1251595e-08 -3.9643769e-08 -507.77046 0 Loop time of 1.49011 on 1 procs for 585 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 = -507.765962044 -507.770459629 -507.770459629 Force two-norm initial, final = 0.856574 5.58032e-11 Force max component initial, final = 0.76284 3.1279e-11 Final line search alpha, max atom move = 1 3.1279e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2835 | 1.2835 | 1.2835 | 0.0 | 86.14 Neigh | 0.089787 | 0.089787 | 0.089787 | 0.0 | 6.03 Comm | 0.028848 | 0.028848 | 0.028848 | 0.0 | 1.94 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.05 Other | | 0.08708 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897531 -507.62863 -507.62863 257.9971 -263.91832 -169.97322 1207.8828 -507.62863 0 897600 -507.63572 -507.63572 33.424628 52.048801 33.493654 14.731429 -507.63572 0 897700 -507.63579 -507.63579 -1.4240485 1.0546314 -0.62398413 -4.702793 -507.63579 0 897800 -507.63579 -507.63579 -1.4438666 -3.9680628 2.7775068 -3.1410438 -507.63579 0 897900 -507.63579 -507.63579 -0.027738895 0.085783519 1.3325759 -1.5015761 -507.63579 0 898000 -507.63579 -507.63579 -0.080699886 -0.11561034 0.0086510157 -0.13514034 -507.63579 0 898100 -507.63579 -507.63579 -0.000302346 7.7153877e-05 0.00087517341 -0.0018593653 -507.63579 0 898200 -507.63579 -507.63579 6.4889418e-07 2.516674e-06 2.2789247e-05 -2.3359238e-05 -507.63579 0 898250 -507.63579 -507.63579 -1.6097038e-08 9.101093e-08 2.9205065e-08 -1.6850711e-07 -507.63579 0 Loop time of 1.79694 on 1 procs for 719 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 = -507.628627862 -507.635789871 -507.635789871 Force two-norm initial, final = 1.04467 1.439e-09 Force max component initial, final = 0.953425 2.96755e-10 Final line search alpha, max atom move = 1 2.96755e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5763 | 1.5763 | 1.5763 | 0.0 | 87.72 Neigh | 0.063574 | 0.063574 | 0.063574 | 0.0 | 3.54 Comm | 0.035 | 0.035 | 0.035 | 0.0 | 1.95 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.05 Other | | 0.1209 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898250 -507.50368 -507.50368 204.90062 -403.31389 -145.52061 1163.5363 -507.50368 0 898300 -507.51034 -507.51034 36.421435 39.850364 17.027323 52.386619 -507.51034 0 898400 -507.51063 -507.51063 0.55976185 -2.036456 -0.19732512 3.9130667 -507.51063 0 898500 -507.51064 -507.51064 0.11113925 0.13820777 -0.26399138 0.45920136 -507.51064 0 898600 -507.51064 -507.51064 0.21926662 0.43503962 0.23584639 -0.013086137 -507.51064 0 898700 -507.51064 -507.51064 5.1556973e-06 4.998829e-05 -2.2834986e-05 -1.1686212e-05 -507.51064 0 898800 -507.51064 -507.51064 1.4818687e-07 1.0103051e-06 1.6474538e-07 -7.3048992e-07 -507.51064 0 898900 -507.51064 -507.51064 3.2241314e-08 6.2919247e-08 3.4179307e-08 -3.746116e-10 -507.51064 0 898943 -507.51064 -507.51064 6.8881166e-09 6.7309469e-09 5.5740929e-09 8.3593098e-09 -507.51064 0 Loop time of 1.77364 on 1 procs for 693 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 = -507.503676458 -507.51063776 -507.51063776 Force two-norm initial, final = 1.03793 9.63379e-12 Force max component initial, final = 0.918822 6.60074e-12 Final line search alpha, max atom move = 1 6.60074e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5019 | 1.5019 | 1.5019 | 0.0 | 84.68 Neigh | 0.10467 | 0.10467 | 0.10467 | 0.0 | 5.90 Comm | 0.033454 | 0.033454 | 0.033454 | 0.0 | 1.89 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.05 Other | | 0.1325 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898943 -507.50478 -507.50478 -19.080065 5.6702885 -84.748754 21.838269 -507.50478 0 899000 -507.50478 -507.50478 1.8079623 2.3098278 -0.023063334 3.1371224 -507.50478 0 899100 -507.50478 -507.50478 -0.013537314 -0.035469164 -0.0020083296 -0.0031344491 -507.50478 0 899200 -507.50478 -507.50478 -9.1271718e-05 1.1621852e-05 0.0002649304 -0.00055036741 -507.50478 0 899300 -507.50478 -507.50478 1.3246456e-07 -1.3431435e-05 1.205673e-05 1.7720994e-06 -507.50478 0 899352 -507.50478 -507.50478 -9.5960225e-09 4.9238482e-08 8.2357054e-08 -1.603836e-07 -507.50478 0 Loop time of 1.17454 on 1 procs for 409 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 = -507.504778698 -507.504783246 -507.504783246 Force two-norm initial, final = 0.0697551 1.54588e-10 Force max component initial, final = 0.0669537 1.26705e-10 Final line search alpha, max atom move = 1 1.26705e-10 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0726 | 1.0726 | 1.0726 | 0.0 | 91.32 Neigh | 0.0040112 | 0.0040112 | 0.0040112 | 0.0 | 0.34 Comm | 0.01843 | 0.01843 | 0.01843 | 0.0 | 1.57 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.04 Other | | 0.07885 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899352 -507.38376 -507.38376 91.928854 -544.65511 -143.65515 964.09682 -507.38376 0 899400 -507.38884 -507.38884 11.631416 22.609847 9.0358928 3.2485095 -507.38884 0 899500 -507.38901 -507.38901 4.7311075 9.1160522 5.1405941 -0.06332368 -507.38901 0 899600 -507.38902 -507.38902 0.82246538 5.6485341 0.82223177 -4.0033697 -507.38902 0 899700 -507.38902 -507.38902 -0.10865352 0.24860292 -0.80989411 0.23533064 -507.38902 0 899800 -507.38902 -507.38902 0.00057930206 0.0032163187 0.001822981 -0.0033013935 -507.38902 0 899840 -507.38902 -507.38902 7.3285797e-05 -0.00060804542 0.0021143789 -0.0012864761 -507.38902 0 Loop time of 1.49774 on 1 procs for 488 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 = -507.383762143 -507.389021568 -507.389021568 Force two-norm initial, final = 0.932951 2.54948e-06 Force max component initial, final = 0.761659 1.67081e-06 Final line search alpha, max atom move = 1 1.67081e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1918 | 1.1918 | 1.1918 | 0.0 | 79.57 Neigh | 0.16673 | 0.16673 | 0.16673 | 0.0 | 11.13 Comm | 0.046273 | 0.046273 | 0.046273 | 0.0 | 3.09 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.04 Other | | 0.09215 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 148 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899840 -507.28058 -507.28058 5.4055872 -628.23912 -122.12771 766.58359 -507.28058 0 899900 -507.2843 -507.2843 -10.61859 -52.383163 -8.9423894 29.469783 -507.2843 0 900000 -507.28431 -507.28431 2.4919776 7.1665858 -2.386839 2.696186 -507.28431 0 900100 -507.28431 -507.28431 0.31290641 -0.17867848 1.2513377 -0.13393999 -507.28431 0 900200 -507.28431 -507.28431 -0.14511105 -0.28148839 -0.063430782 -0.090413991 -507.28431 0 900300 -507.28431 -507.28431 -0.015073293 -0.024042343 -0.013370313 -0.0078072224 -507.28431 0 900400 -507.28431 -507.28431 -0.00047869885 -0.0023922251 0.00081251512 0.00014361343 -507.28431 0 900500 -507.28431 -507.28431 -2.422209e-06 -1.5339725e-05 6.6910504e-06 1.3820471e-06 -507.28431 0 900536 -507.28431 -507.28431 -4.5207767e-06 7.3724063e-06 -2.3984849e-05 3.0501131e-06 -507.28431 0 Loop time of 1.9554 on 1 procs for 696 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 = -507.280582202 -507.284314743 -507.284314743 Force two-norm initial, final = 0.830768 2.00957e-08 Force max component initial, final = 0.605841 1.89585e-08 Final line search alpha, max atom move = 1 1.89585e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7571 | 1.7571 | 1.7571 | 0.0 | 89.86 Neigh | 0.035106 | 0.035106 | 0.035106 | 0.0 | 1.80 Comm | 0.035186 | 0.035186 | 0.035186 | 0.0 | 1.80 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.05 Other | | 0.1269 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900536 -507.1901 -507.1901 -56.047166 -650.54965 -104.45108 586.85924 -507.1901 0 900600 -507.19255 -507.19255 -39.210171 41.459815 -63.758524 -95.331804 -507.19255 0 900700 -507.1926 -507.1926 -0.69091574 1.0651342 -1.6199804 -1.517901 -507.1926 0 900800 -507.19261 -507.19261 -0.072537529 0.065571875 -0.11473163 -0.16845284 -507.19261 0 900900 -507.19261 -507.19261 0.0042183154 -0.030056494 -0.035223001 0.077934441 -507.19261 0 901000 -507.19261 -507.19261 -2.3016924e-05 -2.6712488e-05 -2.1389485e-05 -2.0948799e-05 -507.19261 0 901100 -507.19261 -507.19261 1.9512952e-06 2.1165879e-06 1.7199679e-06 2.0173296e-06 -507.19261 0 901200 -507.19261 -507.19261 1.9366611e-08 1.1378782e-07 -4.5239412e-08 -1.0448573e-08 -507.19261 0 901222 -507.19261 -507.19261 1.6502664e-09 1.6351522e-10 -4.8493016e-10 5.2722142e-09 -507.19261 0 Loop time of 2.26593 on 1 procs for 686 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 = -507.190104523 -507.192605581 -507.192605581 Force two-norm initial, final = 0.729906 6.85043e-12 Force max component initial, final = 0.514291 4.16773e-12 Final line search alpha, max atom move = 1 4.16773e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9284 | 1.9284 | 1.9284 | 0.0 | 85.10 Neigh | 0.15612 | 0.15612 | 0.15612 | 0.0 | 6.89 Comm | 0.066911 | 0.066911 | 0.066911 | 0.0 | 2.95 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.04 Other | | 0.1134 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901222 -507.11461 -507.11461 -80.990174 -590.19992 -90.428555 437.65795 -507.11461 0 901300 -507.11618 -507.11618 -9.7227983 -25.785548 18.918294 -22.301141 -507.11618 0 901400 -507.11619 -507.11619 6.3537534 1.8383866 5.7040893 11.518784 -507.11619 0 901500 -507.1162 -507.1162 -0.0095376108 -0.082083065 0.17318187 -0.11971164 -507.1162 0 901600 -507.1162 -507.1162 -0.0012139722 0.067911462 0.13144579 -0.20299917 -507.1162 0 901700 -507.1162 -507.1162 -0.0013293241 -0.0016845797 -0.0010304299 -0.0012729626 -507.1162 0 901800 -507.1162 -507.1162 7.9496666e-08 -9.1328642e-06 1.4766487e-05 -5.3951325e-06 -507.1162 0 901900 -507.1162 -507.1162 3.9425255e-08 4.026973e-08 4.1438888e-08 3.6567147e-08 -507.1162 0 901916 -507.1162 -507.1162 1.7715858e-09 -5.2719294e-09 9.1831325e-10 9.6683736e-09 -507.1162 0 Loop time of 1.47615 on 1 procs for 694 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 = -507.114614421 -507.116196503 -507.116196503 Force two-norm initial, final = 0.610394 1.97817e-11 Force max component initial, final = 0.46669 7.64475e-12 Final line search alpha, max atom move = 1 7.64475e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.325 | 1.325 | 1.325 | 0.0 | 89.76 Neigh | 0.029181 | 0.029181 | 0.029181 | 0.0 | 1.98 Comm | 0.029606 | 0.029606 | 0.029606 | 0.0 | 2.01 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.05 Other | | 0.09133 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901916 -507.05627 -507.05627 -67.56523 -445.8209 -79.699355 322.82457 -507.05627 0 902000 -507.0572 -507.0572 -8.9467786 -18.744787 1.1144565 -9.2100052 -507.0572 0 902100 -507.0572 -507.0572 0.49512525 -1.008314 -1.5244087 4.0180985 -507.0572 0 902200 -507.0572 -507.0572 -0.12590145 0.13551551 0.87813672 -1.3913566 -507.0572 0 902300 -507.0572 -507.0572 0.088817898 0.0071222488 -0.22733596 0.4866674 -507.0572 0 902400 -507.0572 -507.0572 0.0016623435 -0.0031467273 0.0096933422 -0.0015595844 -507.0572 0 902500 -507.0572 -507.0572 1.1739133e-05 -0.00019732615 0.00010815059 0.00012439296 -507.0572 0 902600 -507.0572 -507.0572 -8.8075175e-06 6.8045109e-07 -1.6074829e-05 -1.1028174e-05 -507.0572 0 902700 -507.0572 -507.0572 7.6775595e-09 -3.4138226e-08 1.1604297e-07 -5.8872067e-08 -507.0572 0 902779 -507.0572 -507.0572 -7.4524078e-09 -4.7723393e-09 -8.1897423e-09 -9.3951419e-09 -507.0572 0 Loop time of 2.11742 on 1 procs for 863 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.056268262 -507.057202013 -507.057202013 Force two-norm initial, final = 0.459841 1.18787e-11 Force max component initial, final = 0.352588 7.43015e-12 Final line search alpha, max atom move = 1 7.43015e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8906 | 1.8906 | 1.8906 | 0.0 | 89.29 Neigh | 0.028112 | 0.028112 | 0.028112 | 0.0 | 1.33 Comm | 0.047477 | 0.047477 | 0.047477 | 0.0 | 2.24 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.05 Other | | 0.1499 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902779 -507.01644 -507.01644 -33.157468 -252.64047 -77.036905 230.20497 -507.01644 0 902800 -507.01687 -507.01687 14.531761 0.19425076 57.267364 -13.866331 -507.01687 0 902900 -507.01691 -507.01691 6.2011986 4.6482666 8.4831117 5.4722176 -507.01691 0 903000 -507.01692 -507.01692 1.5952762 1.2383952 3.3701273 0.17730602 -507.01692 0 903100 -507.01692 -507.01692 -1.3314719 -0.61031469 -1.527511 -1.85659 -507.01692 0 903200 -507.01692 -507.01692 0.03839701 0.042781595 0.027517051 0.044892383 -507.01692 0 903300 -507.01692 -507.01692 1.4944624e-06 -5.0992144e-06 -5.8924407e-05 6.8507009e-05 -507.01692 0 903400 -507.01692 -507.01692 -8.2445265e-06 -5.4469569e-06 -1.2715781e-05 -6.570842e-06 -507.01692 0 903500 -507.01692 -507.01692 2.3216142e-07 2.4452538e-07 2.56741e-07 1.9521788e-07 -507.01692 0 903561 -507.01692 -507.01692 -3.9444043e-08 -2.3472161e-07 3.540311e-08 8.0986372e-08 -507.01692 0 Loop time of 2.54649 on 1 procs for 782 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 = -507.016437974 -507.016916486 -507.016916486 Force two-norm initial, final = 0.293429 2.01591e-10 Force max component initial, final = 0.199835 1.85692e-10 Final line search alpha, max atom move = 1 1.85692e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2456 | 2.2456 | 2.2456 | 0.0 | 88.18 Neigh | 0.063423 | 0.063423 | 0.063423 | 0.0 | 2.49 Comm | 0.0358 | 0.0358 | 0.0358 | 0.0 | 1.41 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.013195 | 0.013195 | 0.013195 | 0.0 | 0.52 Other | | 0.1883 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37298 ave 37298 max 37298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37298 Ave neighs/atom = 321.534 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 : 903561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903561 -506.99497 -506.99497 -10.1711 -89.846399 -75.999879 135.33298 -506.99497 0 903600 -506.99512 -506.99512 -3.3791005 -6.0614781 -2.7402069 -1.3356165 -506.99512 0 903700 -506.99513 -506.99513 0.69211693 2.2679994 -0.6263891 0.4347405 -506.99513 0 903800 -506.99513 -506.99513 0.21336677 0.29968423 -0.56488591 0.90530198 -506.99513 0 903900 -506.99513 -506.99513 0.23351787 -1.1812103 -0.099279988 1.981044 -506.99513 0 904000 -506.99513 -506.99513 -0.0315884 -0.042575703 -0.024558186 -0.02763131 -506.99513 0 904100 -506.99513 -506.99513 1.1431755e-07 4.6376991e-05 -9.8195754e-06 -3.6214463e-05 -506.99513 0 904200 -506.99513 -506.99513 9.010691e-08 -1.0572384e-06 6.2506642e-07 7.0249267e-07 -506.99513 0 904300 -506.99513 -506.99513 -5.7356617e-09 -3.998746e-09 -5.582814e-09 -7.6254252e-09 -506.99513 0 904331 -506.99513 -506.99513 -1.34993e-09 -4.903421e-09 -3.9202781e-09 4.7739091e-09 -506.99513 0 Loop time of 1.94267 on 1 procs for 770 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 = -506.994967801 -506.995130766 -506.995130766 Force two-norm initial, final = 0.152662 8.46084e-12 Force max component initial, final = 0.107059 3.87928e-12 Final line search alpha, max atom move = 1 3.87928e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7546 | 1.7546 | 1.7546 | 0.0 | 90.32 Neigh | 0.041004 | 0.041004 | 0.041004 | 0.0 | 2.11 Comm | 0.035039 | 0.035039 | 0.035039 | 0.0 | 1.80 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.05 Other | | 0.1108 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904331 -506.99016 -506.99016 -5.3293242 12.839842 -58.620824 29.79301 -506.99016 0 904400 -506.99017 -506.99017 0.57054318 1.386959 0.10596613 0.21870438 -506.99017 0 904500 -506.99017 -506.99017 0.24609171 0.67275735 0.46746514 -0.40194738 -506.99017 0 904600 -506.99017 -506.99017 0.018368059 0.13949363 -0.071248745 -0.013140705 -506.99017 0 904700 -506.99017 -506.99017 -0.0040610968 -0.061051139 0.059290988 -0.01042314 -506.99017 0 904800 -506.99017 -506.99017 -6.2473391e-07 -7.759096e-06 7.2798464e-06 -1.3949521e-06 -506.99017 0 904900 -506.99017 -506.99017 1.7049161e-07 1.5075656e-07 2.7104419e-07 8.967407e-08 -506.99017 0 904999 -506.99017 -506.99017 1.0447448e-09 4.2709791e-09 2.8157315e-09 -3.9524763e-09 -506.99017 0 Loop time of 2.28307 on 1 procs for 668 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 = -506.990160919 -506.990173229 -506.990173229 Force two-norm initial, final = 0.0553856 6.52437e-12 Force max component initial, final = 0.0463769 3.37891e-12 Final line search alpha, max atom move = 1 3.37891e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0786 | 2.0786 | 2.0786 | 0.0 | 91.04 Neigh | 0.002063 | 0.002063 | 0.002063 | 0.0 | 0.09 Comm | 0.034848 | 0.034848 | 0.034848 | 0.0 | 1.53 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.0051262 | 0.0051262 | 0.0051262 | 0.0 | 0.22 Other | | 0.1623 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 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 : 904999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904999 -507.00162 -507.00162 3.5060158 120.21475 -30.537194 -79.159506 -507.00162 0 905000 -507.00162 -507.00162 -7.0490919 -12.987901 -19.000867 10.841492 -507.00162 0 905100 -507.00167 -507.00167 0.98287592 -1.5218341 0.23195923 4.2385027 -507.00167 0 905200 -507.00167 -507.00167 0.57277558 -0.035619546 1.1179784 0.63596787 -507.00167 0 905300 -507.00167 -507.00167 0.17341687 -0.51203461 0.53232643 0.4999588 -507.00167 0 905400 -507.00167 -507.00167 -0.0080052978 -0.010648069 -0.017732392 0.0043645678 -507.00167 0 905500 -507.00167 -507.00167 1.1187297e-06 9.5814725e-05 4.3982821e-05 -0.00013644136 -507.00167 0 905600 -507.00167 -507.00167 -1.296682e-06 -2.0013556e-06 -1.2076251e-06 -6.8106543e-07 -507.00167 0 905700 -507.00167 -507.00167 -8.9028041e-09 -9.8374026e-09 -6.3378123e-09 -1.0533197e-08 -507.00167 0 905708 -507.00167 -507.00167 -5.2648903e-10 -3.6602163e-09 1.1460528e-09 9.346964e-10 -507.00167 0 Loop time of 2.00717 on 1 procs for 709 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 = -507.001620271 -507.00167316 -507.00167316 Force two-norm initial, final = 0.120318 5.88138e-12 Force max component initial, final = 0.0951074 2.89553e-12 Final line search alpha, max atom move = 1 2.89553e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8646 | 1.8646 | 1.8646 | 0.0 | 92.90 Neigh | 0.013389 | 0.013389 | 0.013389 | 0.0 | 0.67 Comm | 0.030715 | 0.030715 | 0.030715 | 0.0 | 1.53 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.04 Other | | 0.09735 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37298 ave 37298 max 37298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37298 Ave neighs/atom = 321.534 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905708 -507.03174 -507.03174 -3.8126594 213.35334 -12.84303 -211.94829 -507.03174 0 905800 -507.03205 -507.03205 -15.795316 -12.450828 -14.077708 -20.857412 -507.03205 0 905900 -507.03205 -507.03205 -2.1292763 -2.4082361 0.33590036 -4.3154931 -507.03205 0 906000 -507.03206 -507.03206 0.13647499 0.17935719 0.5678043 -0.33773651 -507.03206 0 906100 -507.03206 -507.03206 0.39698088 0.24979923 0.44685641 0.494287 -507.03206 0 906200 -507.03206 -507.03206 -0.00046273282 0.0027413717 -0.0050434636 0.0009138934 -507.03206 0 906300 -507.03206 -507.03206 -0.00029074014 -0.00025430159 -0.00032803854 -0.00028988028 -507.03206 0 906400 -507.03206 -507.03206 -1.1282498e-05 -2.5891725e-05 7.0263203e-06 -1.4982089e-05 -507.03206 0 906500 -507.03206 -507.03206 1.2444781e-08 1.5609205e-08 1.5393091e-08 6.3320458e-09 -507.03206 0 906600 -507.03206 -507.03206 -1.2608076e-08 -1.0903213e-08 -1.5065632e-08 -1.1855383e-08 -507.03206 0 906700 -507.03206 -507.03206 3.8197838e-09 3.1670141e-09 2.0891899e-09 6.2031476e-09 -507.03206 0 906722 -507.03206 -507.03206 3.0834655e-10 1.5630287e-09 1.2590228e-09 -1.8970119e-09 -507.03206 0 Loop time of 3.24876 on 1 procs for 1014 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 = -507.031743082 -507.032055271 -507.032055271 Force two-norm initial, final = 0.248955 2.73884e-12 Force max component initial, final = 0.168786 1.50073e-12 Final line search alpha, max atom move = 1 1.50073e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8845 | 2.8845 | 2.8845 | 0.0 | 88.79 Neigh | 0.11512 | 0.11512 | 0.11512 | 0.0 | 3.54 Comm | 0.098903 | 0.098903 | 0.098903 | 0.0 | 3.04 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 0.04 Other | | 0.1487 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 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 : 906722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906722 -507.08282 -507.08282 4.3400615 360.58978 -4.0617803 -343.50781 -507.08282 0 906800 -507.08358 -507.08358 -9.5390985 -9.2851946 -17.49176 -1.8403407 -507.08358 0 906900 -507.08359 -507.08359 -2.6732666 -2.5890811 -2.454817 -2.9759015 -507.08359 0 907000 -507.08359 -507.08359 -0.79900088 -0.28191249 1.2862421 -3.4013322 -507.08359 0 907100 -507.08359 -507.08359 -0.0024215653 0.040061319 -0.051082112 0.0037560976 -507.08359 0 907200 -507.08359 -507.08359 0.002442888 0.0029346838 0.0055572884 -0.0011633081 -507.08359 0 907300 -507.08359 -507.08359 -5.1654366e-08 1.0333144e-06 -4.6625929e-07 -7.220182e-07 -507.08359 0 907400 -507.08359 -507.08359 7.6052653e-08 1.0399705e-07 6.5845347e-08 5.8315559e-08 -507.08359 0 907476 -507.08359 -507.08359 -1.1243962e-08 -6.5836148e-09 -8.2856877e-10 -2.6319703e-08 -507.08359 0 Loop time of 1.99751 on 1 procs for 754 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 = -507.08282448 -507.083586555 -507.083586555 Force two-norm initial, final = 0.409702 2.6524e-11 Force max component initial, final = 0.285234 2.08194e-11 Final line search alpha, max atom move = 1 2.08194e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.817 | 1.817 | 1.817 | 0.0 | 90.96 Neigh | 0.032517 | 0.032517 | 0.032517 | 0.0 | 1.63 Comm | 0.041226 | 0.041226 | 0.041226 | 0.0 | 2.06 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.04 Other | | 0.1056 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907476 -507.15514 -507.15514 15.510241 507.81616 10.735388 -472.02083 -507.15514 0 907500 -507.15634 -507.15634 2.2626163 14.970618 -34.927525 26.744757 -507.15634 0 907600 -507.15651 -507.15651 2.3663688 2.8947369 -0.9359823 5.1403517 -507.15651 0 907700 -507.15651 -507.15651 -0.32454799 -0.23131096 -0.33231449 -0.41001851 -507.15651 0 907800 -507.15651 -507.15651 0.016266558 -0.018379881 0.013585898 0.053593656 -507.15651 0 907900 -507.15651 -507.15651 0.00040491341 0.0011275149 0.00088818373 -0.00080095841 -507.15651 0 908000 -507.15651 -507.15651 3.361827e-08 5.635843e-08 6.6060379e-08 -2.1563998e-08 -507.15651 0 908056 -507.15651 -507.15651 1.3863186e-09 2.5741059e-09 2.0025476e-09 -4.1769771e-10 -507.15651 0 Loop time of 1.48559 on 1 procs for 580 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 = -507.155140165 -507.156507756 -507.156507756 Force two-norm initial, final = 0.568728 3.55636e-12 Force max component initial, final = 0.401626 2.03514e-12 Final line search alpha, max atom move = 1 2.03514e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3147 | 1.3147 | 1.3147 | 0.0 | 88.50 Neigh | 0.055393 | 0.055393 | 0.055393 | 0.0 | 3.73 Comm | 0.04213 | 0.04213 | 0.04213 | 0.0 | 2.84 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.05 Other | | 0.07249 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 908056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908056 -507.24734 -507.24734 13.896521 610.43938 31.230276 -599.98009 -507.24734 0 908100 -507.24938 -507.24938 9.629401 -16.611405 15.536394 29.963215 -507.24938 0 908200 -507.24947 -507.24947 -0.31864861 -2.1156393 -0.17674813 1.3364416 -507.24947 0 908300 -507.24948 -507.24948 0.21307835 0.36857957 -0.076860547 0.34751603 -507.24948 0 908400 -507.24948 -507.24948 -0.016474193 -0.011500604 -0.016030575 -0.0218914 -507.24948 0 908500 -507.24948 -507.24948 -1.2489755e-06 -4.2796083e-07 -2.0045112e-06 -1.3144544e-06 -507.24948 0 908600 -507.24948 -507.24948 -3.9694208e-07 -3.6668127e-07 -5.0204496e-07 -3.2210001e-07 -507.24948 0 908700 -507.24948 -507.24948 1.1218663e-08 1.1610101e-08 1.4236105e-09 2.0622277e-08 -507.24948 0 908744 -507.24948 -507.24948 1.7031168e-08 2.3069616e-08 1.834649e-08 9.6773975e-09 -507.24948 0 Loop time of 1.87163 on 1 procs for 688 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 = -507.247340522 -507.249475843 -507.249475843 Force two-norm initial, final = 0.703194 2.51856e-11 Force max component initial, final = 0.482693 1.82345e-11 Final line search alpha, max atom move = 1 1.82345e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.699 | 1.699 | 1.699 | 0.0 | 90.78 Neigh | 0.055786 | 0.055786 | 0.055786 | 0.0 | 2.98 Comm | 0.030273 | 0.030273 | 0.030273 | 0.0 | 1.62 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.04 Other | | 0.0855 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 908744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908744 -507.35724 -507.35724 -17.782517 645.22281 50.510271 -749.08064 -507.35724 0 908800 -507.36025 -507.36025 26.83409 32.263345 20.704223 27.534701 -507.36025 0 908900 -507.36039 -507.36039 -13.85278 -16.950565 -10.650639 -13.957134 -507.36039 0 909000 -507.3604 -507.3604 -0.062691948 0.095135475 -0.14853934 -0.13467198 -507.3604 0 909100 -507.3604 -507.3604 0.0047297125 0.0021049059 0.015532329 -0.0034480976 -507.3604 0 909200 -507.3604 -507.3604 -5.7384581e-06 0.00010536863 -0.00012552689 2.942879e-06 -507.3604 0 909300 -507.3604 -507.3604 -6.1426346e-09 -2.1174976e-07 3.7138119e-08 1.5618373e-07 -507.3604 0 909396 -507.3604 -507.3604 -1.0270718e-09 -5.8856883e-09 -6.8678784e-10 3.4912607e-09 -507.3604 0 Loop time of 1.62051 on 1 procs for 652 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 = -507.357236877 -507.360396058 -507.360396058 Force two-norm initial, final = 0.815638 7.07353e-12 Force max component initial, final = 0.592187 4.65083e-12 Final line search alpha, max atom move = 1 4.65083e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3995 | 1.3995 | 1.3995 | 0.0 | 86.36 Neigh | 0.10484 | 0.10484 | 0.10484 | 0.0 | 6.47 Comm | 0.032283 | 0.032283 | 0.032283 | 0.0 | 1.99 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.05 Other | | 0.08299 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 130 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 : 909396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909396 -507.4827 -507.4827 -96.598296 603.64391 66.212074 -959.65087 -507.4827 0 909400 -507.48516 -507.48516 1230.1134 971.16523 1632.4601 1086.7148 -507.48516 0 909500 -507.48735 -507.48735 6.6450936 -14.541565 13.899945 20.5769 -507.48735 0 909600 -507.48737 -507.48737 -1.8396134 -0.61069589 -1.0497726 -3.8583716 -507.48737 0 909700 -507.48737 -507.48737 -0.22484824 0.24868858 -1.0403633 0.11712999 -507.48737 0 909800 -507.48737 -507.48737 0.063972619 0.062296427 0.046564628 0.083056803 -507.48737 0 909900 -507.48737 -507.48737 0.0013350443 0.017646435 -0.0089160981 -0.0047252034 -507.48737 0 909922 -507.48737 -507.48737 -0.00043144523 -0.00060327071 -0.00010416294 -0.00058690205 -507.48737 0 Loop time of 1.83155 on 1 procs for 526 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 = -507.48270038 -507.487371528 -507.487371528 Force two-norm initial, final = 0.938408 1.28636e-06 Force max component initial, final = 0.758454 4.76545e-07 Final line search alpha, max atom move = 1 4.76545e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6634 | 1.6634 | 1.6634 | 0.0 | 90.82 Neigh | 0.043014 | 0.043014 | 0.043014 | 0.0 | 2.35 Comm | 0.039952 | 0.039952 | 0.039952 | 0.0 | 2.18 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.04 Other | | 0.08434 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909922 -507.6228 -507.6228 -203.73412 515.00703 78.56269 -1204.7721 -507.6228 0 910000 -507.62922 -507.62922 26.402605 41.720872 -9.7920944 47.279038 -507.62922 0 910100 -507.62933 -507.62933 -1.1602666 2.1987635 0.21592175 -5.8954849 -507.62933 0 910200 -507.62933 -507.62933 -0.58815552 0.85361804 -1.738405 -0.87967962 -507.62933 0 910300 -507.62933 -507.62933 1.1418561 1.5150828 0.36866864 1.541817 -507.62933 0 910400 -507.62933 -507.62933 0.16210336 -0.47441365 0.54246895 0.41825478 -507.62933 0 910500 -507.62933 -507.62933 0.047830443 0.20779595 -0.076401491 0.012096873 -507.62933 0 910600 -507.62933 -507.62933 0.016284181 -0.0051602864 0.025249052 0.028763776 -507.62933 0 910700 -507.62933 -507.62933 -0.0039090161 -0.0048985775 -0.0085848678 0.0017563972 -507.62933 0 910800 -507.62933 -507.62933 1.8899369e-06 -3.0643656e-05 -6.0322035e-05 9.6635501e-05 -507.62933 0 910900 -507.62933 -507.62933 -2.634281e-08 -1.04794e-08 -9.0706451e-08 2.2157422e-08 -507.62933 0 910968 -507.62933 -507.62933 3.4255279e-09 1.4992759e-09 4.0893043e-09 4.6880035e-09 -507.62933 0 Loop time of 2.57605 on 1 procs for 1046 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 = -507.622796296 -507.629330777 -507.629330777 Force two-norm initial, final = 1.08474 6.7058e-12 Force max component initial, final = 0.951871 3.70428e-12 Final line search alpha, max atom move = 1 3.70428e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2644 | 2.2644 | 2.2644 | 0.0 | 87.90 Neigh | 0.11519 | 0.11519 | 0.11519 | 0.0 | 4.47 Comm | 0.04752 | 0.04752 | 0.04752 | 0.0 | 1.84 Output | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 0.05 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.05 Other | | 0.1463 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 910968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910968 -507.77734 -507.77734 -311.81227 389.25451 70.469591 -1395.1609 -507.77734 0 911000 -507.78481 -507.78481 -184.21754 -79.876307 -209.20303 -263.57328 -507.78481 0 911100 -507.78545 -507.78545 4.7679385 13.447485 9.7759057 -8.9195749 -507.78545 0 911200 -507.78546 -507.78546 2.6823064 -2.5525585 4.8860912 5.7133865 -507.78546 0 911300 -507.78546 -507.78546 1.0018185 1.6565828 1.1764884 0.17238432 -507.78546 0 911400 -507.78546 -507.78546 -0.027236024 -0.023593247 -0.032756095 -0.025358731 -507.78546 0 911500 -507.78546 -507.78546 2.9846605e-05 0.000294666 -0.00070486027 0.00049973407 -507.78546 0 911554 -507.78546 -507.78546 2.4012536e-06 2.8242189e-06 3.3769427e-06 1.0025992e-06 -507.78546 0 Loop time of 1.49893 on 1 procs for 586 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 = -507.777341807 -507.785457429 -507.785457429 Force two-norm initial, final = 1.19952 5.21936e-09 Force max component initial, final = 1.10186 2.66598e-09 Final line search alpha, max atom move = 1 2.66598e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2941 | 1.2941 | 1.2941 | 0.0 | 86.33 Neigh | 0.091196 | 0.091196 | 0.091196 | 0.0 | 6.08 Comm | 0.030509 | 0.030509 | 0.030509 | 0.0 | 2.04 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.05 Other | | 0.08221 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 911554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911554 -507.94492 -507.94492 -385.79864 224.09251 58.234813 -1439.7232 -507.94492 0 911600 -507.95216 -507.95216 -59.069285 -39.886999 -95.791816 -41.529039 -507.95216 0 911700 -507.95254 -507.95254 -14.665922 -22.038628 -22.316598 0.35746049 -507.95254 0 911800 -507.95255 -507.95255 -5.1408161 -7.1472563 -0.17082116 -8.1043709 -507.95255 0 911900 -507.95255 -507.95255 5.7618079 4.5927108 11.129659 1.563054 -507.95255 0 912000 -507.95255 -507.95255 -0.3443596 -1.4359298 0.31121229 0.091638739 -507.95255 0 912100 -507.95255 -507.95255 1.2144136 1.5370227 1.1618834 0.94433457 -507.95255 0 912200 -507.95255 -507.95255 0.053251416 0.26529753 0.21072518 -0.31626847 -507.95255 0 912300 -507.95255 -507.95255 0.0087048053 0.10511318 -0.16189643 0.082897672 -507.95255 0 912373 -507.95255 -507.95255 -3.0731695e-05 2.7706409e-06 -0.0005468445 0.00045187877 -507.95255 0 Loop time of 2.41028 on 1 procs for 819 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 = -507.944918574 -507.952548835 -507.952548835 Force two-norm initial, final = 1.20787 7.93815e-07 Force max component initial, final = 1.13657 4.3154e-07 Final line search alpha, max atom move = 1 4.3154e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0707 | 2.0707 | 2.0707 | 0.0 | 85.91 Neigh | 0.099614 | 0.099614 | 0.099614 | 0.0 | 4.13 Comm | 0.076906 | 0.076906 | 0.076906 | 0.0 | 3.19 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.04 Other | | 0.1618 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37198 Ave neighs/atom = 320.672 Neighbor list builds = 117 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912373 -508.11212 -508.11212 -265.76385 158.22784 185.09753 -1140.6169 -508.11212 0 912400 -508.11555 -508.11555 143.99065 145.90375 131.60136 154.46683 -508.11555 0 912500 -508.11599 -508.11599 -8.9471606 8.4932177 7.5487943 -42.883494 -508.11599 0 912600 -508.11604 -508.11604 -5.8541422 -0.99387827 -1.2334997 -15.335049 -508.11604 0 912700 -508.11604 -508.11604 -2.0868642 -4.8080565 -4.7694112 3.316875 -508.11604 0 912800 -508.11604 -508.11604 -1.519681 -2.3652287 -0.33275139 -1.8610629 -508.11604 0 912900 -508.11604 -508.11604 0.094151015 -0.2795949 0.17119725 0.39085069 -508.11604 0 913000 -508.11604 -508.11604 -0.14819475 0.0086016902 0.45542912 -0.90861504 -508.11604 0 913100 -508.11604 -508.11604 -0.054847472 -0.13005928 -0.31796829 0.28348516 -508.11604 0 913200 -508.11604 -508.11604 -0.0035494254 -0.005836302 -0.0045150162 -0.00029695799 -508.11604 0 913300 -508.11604 -508.11604 -0.0031978799 -0.0035490422 -0.0035606492 -0.0024839484 -508.11604 0 913400 -508.11604 -508.11604 -0.00014286831 0.00053169373 -0.00047599442 -0.00048430423 -508.11604 0 913500 -508.11604 -508.11604 5.4334769e-07 6.2783701e-07 7.4072264e-07 2.6148343e-07 -508.11604 0 913600 -508.11604 -508.11604 -2.0548333e-09 1.0289919e-08 -8.6167648e-09 -7.8376544e-09 -508.11604 0 913634 -508.11604 -508.11604 -1.7420074e-08 -2.4143585e-08 -8.1174206e-09 -1.9999217e-08 -508.11604 0 Loop time of 4.34256 on 1 procs for 1261 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 = -508.112123975 -508.116041965 -508.116041965 Force two-norm initial, final = 0.962061 2.87994e-11 Force max component initial, final = 0.900121 1.90478e-11 Final line search alpha, max atom move = 1 1.90478e-11 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.473 | 3.473 | 3.473 | 0.0 | 79.98 Neigh | 0.48758 | 0.48758 | 0.48758 | 0.0 | 11.23 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 2.54 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.01 Modify | 0.0016537 | 0.0016537 | 0.0016537 | 0.0 | 0.04 Other | | 0.2696 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 Neighbor list builds = 326 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913634 -508.25806 -508.25806 -216.44268 -23.730174 301.42341 -927.02127 -508.25806 0 913700 -508.26021 -508.26021 -2.8121656 -20.357417 1.6200236 10.300897 -508.26021 0 913800 -508.26023 -508.26023 0.1313916 0.47203764 0.3057102 -0.38357305 -508.26023 0 913900 -508.26023 -508.26023 -0.12066609 -0.023857409 -0.26365187 -0.074488989 -508.26023 0 913948 -508.26023 -508.26023 -0.12031268 -0.18627929 -0.11232514 -0.062333588 -508.26023 0 Loop time of 0.889289 on 1 procs for 314 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 = -508.258057941 -508.260226372 -508.260226372 Force two-norm initial, final = 0.796288 0.000180107 Force max component initial, final = 0.731431 0.000146958 Final line search alpha, max atom move = 1 0.000146958 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74061 | 0.74061 | 0.74061 | 0.0 | 83.28 Neigh | 0.067505 | 0.067505 | 0.067505 | 0.0 | 7.59 Comm | 0.016 | 0.016 | 0.016 | 0.0 | 1.80 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.05 Other | | 0.06467 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913948 -508.37618 -508.37618 -272.41344 -321.09864 352.49032 -848.63201 -508.37618 0 914000 -508.37783 -508.37783 -19.727506 -12.067922 -45.844504 -1.2700913 -508.37783 0 914100 -508.37789 -508.37789 -0.22049388 -3.030341 1.5773609 0.79149852 -508.37789 0 914200 -508.37789 -508.37789 -0.01128388 -0.041331749 0.026567546 -0.019087438 -508.37789 0 914300 -508.37789 -508.37789 -0.0019858241 -0.0001833069 -0.0049968878 -0.00077727756 -508.37789 0 914398 -508.37789 -508.37789 7.784071e-07 2.1358218e-05 -1.7151937e-05 -1.8710589e-06 -508.37789 0 Loop time of 1.23612 on 1 procs for 450 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 = -508.376182433 -508.37788978 -508.37788978 Force two-norm initial, final = 0.787033 2.17476e-08 Force max component initial, final = 0.6695 1.68493e-08 Final line search alpha, max atom move = 1 1.68493e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 85.17 Neigh | 0.079249 | 0.079249 | 0.079249 | 0.0 | 6.41 Comm | 0.039426 | 0.039426 | 0.039426 | 0.0 | 3.19 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.05 Other | | 0.06395 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914398 -508.46457 -508.46457 -302.72417 -551.93705 380.76662 -737.00209 -508.46457 0 914400 -508.46474 -508.46474 -52.509152 -72.230621 -102.15966 16.862823 -508.46474 0 914500 -508.46592 -508.46592 -1.525438 -1.4335728 -1.797066 -1.3456753 -508.46592 0 914600 -508.46593 -508.46593 1.326198 1.6270955 0.72265261 1.628846 -508.46593 0 914700 -508.46593 -508.46593 0.17308097 0.47976944 0.22943385 -0.18996038 -508.46593 0 914800 -508.46593 -508.46593 -6.7280987e-05 0.0014487172 0.0023699507 -0.0040205109 -508.46593 0 914900 -508.46593 -508.46593 -3.6151778e-05 4.0263691e-06 3.6356898e-05 -0.0001488386 -508.46593 0 915000 -508.46593 -508.46593 1.6599112e-07 2.2284306e-07 2.6374112e-07 1.1389188e-08 -508.46593 0 915096 -508.46593 -508.46593 1.1398009e-09 9.2622993e-10 2.3391483e-09 1.5402452e-10 -508.46593 0 Loop time of 1.69358 on 1 procs for 698 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 = -508.464566606 -508.465926263 -508.465926263 Force two-norm initial, final = 0.799242 2.3453e-12 Force max component initial, final = 0.581346 1.84432e-12 Final line search alpha, max atom move = 1 1.84432e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5215 | 1.5215 | 1.5215 | 0.0 | 89.84 Neigh | 0.04372 | 0.04372 | 0.04372 | 0.0 | 2.58 Comm | 0.032278 | 0.032278 | 0.032278 | 0.0 | 1.91 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.05 Other | | 0.09497 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915096 -508.52102 -508.52102 -243.52992 -635.67777 417.80001 -512.712 -508.52102 0 915100 -508.52136 -508.52136 -633.32995 -516.94979 -576.96846 -806.0716 -508.52136 0 915200 -508.52179 -508.52179 2.7996952 3.426014 1.5679138 3.4051577 -508.52179 0 915300 -508.52179 -508.52179 0.34295097 1.9245318 0.10049697 -0.99617583 -508.52179 0 915400 -508.52179 -508.52179 0.67196245 0.38917791 1.1256274 0.50108206 -508.52179 0 915500 -508.52179 -508.52179 0.0012989865 -0.065207259 0.073811741 -0.0047075228 -508.52179 0 915600 -508.52179 -508.52179 0.00034304963 0.00033927628 0.00037858245 0.00031129015 -508.52179 0 915700 -508.52179 -508.52179 1.410446e-06 -3.208899e-07 2.0294526e-06 2.5227752e-06 -508.52179 0 915789 -508.52179 -508.52179 -1.8491516e-08 -2.8533209e-08 -1.4092995e-08 -1.2848343e-08 -508.52179 0 Loop time of 1.8813 on 1 procs for 693 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 = -508.521021809 -508.521791307 -508.521791307 Force two-norm initial, final = 0.730597 2.99592e-11 Force max component initial, final = 0.501336 2.25059e-11 Final line search alpha, max atom move = 1 2.25059e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7112 | 1.7112 | 1.7112 | 0.0 | 90.96 Neigh | 0.038777 | 0.038777 | 0.038777 | 0.0 | 2.06 Comm | 0.032366 | 0.032366 | 0.032366 | 0.0 | 1.72 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.05 Other | | 0.0978 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37138 ave 37138 max 37138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37138 Ave neighs/atom = 320.155 Neighbor list builds = 47 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 : 915789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915789 -508.5435 -508.5435 -103.81861 -580.85786 472.47654 -203.07452 -508.5435 0 915800 -508.54371 -508.54371 -3.8992022 -12.380234 6.3922642 -5.7096372 -508.54371 0 915900 -508.54374 -508.54374 -5.9299038 -10.736326 -8.0039593 0.95057401 -508.54374 0 916000 -508.54374 -508.54374 -2.581095 -1.8896115 -4.9994519 -0.85422165 -508.54374 0 916100 -508.54374 -508.54374 -2.6825629 -4.7511257 -1.5792481 -1.717315 -508.54374 0 916200 -508.54374 -508.54374 -0.066825749 -0.055973525 -0.078731058 -0.065772663 -508.54374 0 916300 -508.54374 -508.54374 -0.0018293456 -0.0030482781 -0.0027454995 0.00030574075 -508.54374 0 916400 -508.54374 -508.54374 -0.00099300617 -0.0011528013 -0.0020373376 0.00021112046 -508.54374 0 916500 -508.54374 -508.54374 -7.3161589e-07 9.7588192e-07 -2.7689749e-06 -4.0175467e-07 -508.54374 0 916600 -508.54374 -508.54374 -3.8029753e-07 -4.134446e-07 -3.6112391e-07 -3.6632408e-07 -508.54374 0 916700 -508.54374 -508.54374 6.4977527e-10 4.4829212e-09 -9.37079e-10 -1.5965164e-09 -508.54374 0 916726 -508.54374 -508.54374 1.9978102e-09 1.1021343e-09 2.7671204e-09 2.1241759e-09 -508.54374 0 Loop time of 2.40652 on 1 procs for 937 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 = -508.543497221 -508.543739905 -508.543739905 Force two-norm initial, final = 0.613355 3.36797e-12 Force max component initial, final = 0.458039 2.18132e-12 Final line search alpha, max atom move = 1 2.18132e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1805 | 2.1805 | 2.1805 | 0.0 | 90.61 Neigh | 0.024818 | 0.024818 | 0.024818 | 0.0 | 1.03 Comm | 0.042495 | 0.042495 | 0.042495 | 0.0 | 1.77 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0071216 | 0.0071216 | 0.0071216 | 0.0 | 0.30 Other | | 0.1514 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916726 -508.53218 -508.53218 46.426036 -483.69262 535.24119 87.729532 -508.53218 0 916800 -508.53232 -508.53232 0.60816754 0.66627121 0.31753295 0.84069847 -508.53232 0 916900 -508.53232 -508.53232 -0.57694428 -1.2095468 -0.27040546 -0.25088057 -508.53232 0 917000 -508.53232 -508.53232 -0.76428537 -0.9384438 -0.24776539 -1.1066469 -508.53232 0 917100 -508.53232 -508.53232 -0.27982136 0.063854843 0.13786526 -1.0411842 -508.53232 0 917145 -508.53232 -508.53232 -0.051035589 -0.11311256 -0.0399949 6.9857642e-07 -508.53232 0 Loop time of 1.12127 on 1 procs for 419 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 = -508.53217948 -508.532318612 -508.532318612 Force two-norm initial, final = 0.573455 9.51913e-05 Force max component initial, final = 0.422043 8.92158e-05 Final line search alpha, max atom move = 1 8.92158e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0368 | 1.0368 | 1.0368 | 0.0 | 92.47 Neigh | 0.0077081 | 0.0077081 | 0.0077081 | 0.0 | 0.69 Comm | 0.018282 | 0.018282 | 0.018282 | 0.0 | 1.63 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.05 Other | | 0.05779 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917145 -508.48986 -508.48986 144.29882 -422.66481 590.65885 264.90243 -508.48986 0 917200 -508.4901 -508.4901 -4.4610496 -0.65921202 -10.556864 -2.1670733 -508.4901 0 917300 -508.49011 -508.49011 1.5091297 2.2655505 1.2109476 1.0508908 -508.49011 0 917400 -508.49011 -508.49011 0.00024585939 0.00018025381 0.0010318455 -0.00047452115 -508.49011 0 917500 -508.49011 -508.49011 -2.9272772e-05 -3.1209779e-05 -2.9508815e-05 -2.7099723e-05 -508.49011 0 917600 -508.49011 -508.49011 -1.6887677e-07 -1.7844771e-07 -1.2121459e-07 -2.0696799e-07 -508.49011 0 917700 -508.49011 -508.49011 3.9697998e-09 5.8041393e-09 9.8551344e-10 5.1197466e-09 -508.49011 0 917749 -508.49011 -508.49011 4.4214502e-09 2.9159379e-09 6.1649416e-09 4.1834711e-09 -508.49011 0 Loop time of 1.6677 on 1 procs for 604 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 = -508.489859844 -508.490105487 -508.490105487 Force two-norm initial, final = 0.611286 6.49901e-12 Force max component initial, final = 0.465753 4.86038e-12 Final line search alpha, max atom move = 1 4.86038e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4694 | 1.4694 | 1.4694 | 0.0 | 88.11 Neigh | 0.025848 | 0.025848 | 0.025848 | 0.0 | 1.55 Comm | 0.055284 | 0.055284 | 0.055284 | 0.0 | 3.31 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.05 Other | | 0.1163 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 917749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917749 -508.42088 -508.42088 188.05179 -397.81145 623.2372 338.72963 -508.42088 0 917800 -508.42118 -508.42118 5.0927659 13.531715 0.73942612 1.0071567 -508.42118 0 917900 -508.42119 -508.42119 0.60390649 0.051160581 3.3211433 -1.5605844 -508.42119 0 918000 -508.42119 -508.42119 0.33722417 1.3258997 -1.3886824 1.0744551 -508.42119 0 918100 -508.42119 -508.42119 -0.67607183 -0.79506301 -0.61800291 -0.61514956 -508.42119 0 918200 -508.42119 -508.42119 -0.0041951174 -0.016367937 0.027783106 -0.024000521 -508.42119 0 918300 -508.42119 -508.42119 -1.4831285e-05 -1.6893909e-05 -1.9735497e-05 -7.8644492e-06 -508.42119 0 918400 -508.42119 -508.42119 -5.4425818e-07 -3.9161781e-07 -1.1064745e-06 -1.3468223e-07 -508.42119 0 918500 -508.42119 -508.42119 1.3804751e-09 3.2060563e-09 1.5565404e-09 -6.2117123e-10 -508.42119 0 918514 -508.42119 -508.42119 2.410838e-08 4.5009974e-08 -4.1402415e-10 2.7729192e-08 -508.42119 0 Loop time of 2.51432 on 1 procs for 765 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 = -508.42088091 -508.421190004 -508.421190004 Force two-norm initial, final = 0.643473 4.18015e-11 Force max component initial, final = 0.491482 3.55072e-11 Final line search alpha, max atom move = 1 3.55072e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.268 | 2.268 | 2.268 | 0.0 | 90.20 Neigh | 0.03882 | 0.03882 | 0.03882 | 0.0 | 1.54 Comm | 0.083017 | 0.083017 | 0.083017 | 0.0 | 3.30 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.04 Other | | 0.1232 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 918514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918514 -508.33263 -508.33263 238.33739 -324.23401 616.04739 423.19879 -508.33263 0 918600 -508.33307 -508.33307 -8.8355071 -13.536157 -6.5064068 -6.4639572 -508.33307 0 918700 -508.33308 -508.33308 0.41552415 0.56689928 -0.2060285 0.88570167 -508.33308 0 918800 -508.33308 -508.33308 0.0026384153 0.0024421528 0.0029505922 0.0025225009 -508.33308 0 918900 -508.33308 -508.33308 6.9200215e-07 4.7718662e-07 5.6032616e-07 1.0384937e-06 -508.33308 0 918975 -508.33308 -508.33308 3.0825245e-08 1.6551543e-08 4.9420675e-08 2.6503516e-08 -508.33308 0 Loop time of 1.11641 on 1 procs for 461 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 = -508.33262755 -508.333076887 -508.333076887 Force two-norm initial, final = 0.646506 4.83654e-11 Force max component initial, final = 0.485864 3.89732e-11 Final line search alpha, max atom move = 1 3.89732e-11 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97123 | 0.97123 | 0.97123 | 0.0 | 87.00 Neigh | 0.045148 | 0.045148 | 0.045148 | 0.0 | 4.04 Comm | 0.024885 | 0.024885 | 0.024885 | 0.0 | 2.23 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.05 Other | | 0.07446 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918975 -508.239 -508.239 353.29585 -103.16375 557.58421 605.4671 -508.239 0 919000 -508.23994 -508.23994 -151.39628 -103.93607 -184.13682 -166.11596 -508.23994 0 919100 -508.24007 -508.24007 -7.3211418 -3.6420958 -10.260762 -8.060567 -508.24007 0 919200 -508.24007 -508.24007 0.0023144197 -0.0049634993 -0.020659584 0.032566343 -508.24007 0 919300 -508.24007 -508.24007 -0.00022915108 -0.00019086543 -0.00033333748 -0.00016325033 -508.24007 0 919320 -508.24007 -508.24007 -0.00033418889 -8.7570042e-05 -0.00030095475 -0.00061404189 -508.24007 0 Loop time of 0.993342 on 1 procs for 345 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 = -508.238996449 -508.240067212 -508.240067212 Force two-norm initial, final = 0.666271 7.65033e-07 Force max component initial, final = 0.477588 4.84382e-07 Final line search alpha, max atom move = 1 4.84382e-07 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88849 | 0.88849 | 0.88849 | 0.0 | 89.44 Neigh | 0.035416 | 0.035416 | 0.035416 | 0.0 | 3.57 Comm | 0.017964 | 0.017964 | 0.017964 | 0.0 | 1.81 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.04 Other | | 0.05091 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919320 -508.15873 -508.15873 409.03033 98.636396 445.6971 682.75748 -508.15873 0 919400 -508.1603 -508.1603 25.281304 26.691494 38.656138 10.496281 -508.1603 0 919500 -508.1603 -508.1603 -1.5863678 3.9103637 -2.7937969 -5.8756701 -508.1603 0 919600 -508.1603 -508.1603 0.013725218 0.2387964 0.079502853 -0.2771236 -508.1603 0 919700 -508.1603 -508.1603 0.00068763752 0.0088851713 0.015255155 -0.022077414 -508.1603 0 919800 -508.1603 -508.1603 4.3712644e-07 -3.4161095e-06 3.3027545e-06 1.4247343e-06 -508.1603 0 919900 -508.1603 -508.1603 -2.1930984e-08 -7.6237582e-08 -4.8180335e-08 5.8624966e-08 -508.1603 0 919996 -508.1603 -508.1603 4.7133038e-09 1.5704239e-08 -1.4301403e-09 -1.3418724e-10 -508.1603 0 Loop time of 1.79333 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 = -508.158730273 -508.160303592 -508.160303592 Force two-norm initial, final = 0.666325 1.33357e-11 Force max component initial, final = 0.538682 1.23939e-11 Final line search alpha, max atom move = 1 1.23939e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6311 | 1.6311 | 1.6311 | 0.0 | 90.96 Neigh | 0.040467 | 0.040467 | 0.040467 | 0.0 | 2.26 Comm | 0.028643 | 0.028643 | 0.028643 | 0.0 | 1.60 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.05 Other | | 0.09211 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919996 -508.10059 -508.10059 242.64264 -18.446938 290.39458 455.98029 -508.10059 0 920000 -508.10073 -508.10073 -149.92502 -437.22656 -356.77923 344.23074 -508.10073 0 920100 -508.10136 -508.10136 -2.9405586 7.5878293 -10.135852 -6.2736534 -508.10136 0 920200 -508.10136 -508.10136 0.27796442 0.28590894 0.14333346 0.40465087 -508.10136 0 920300 -508.10136 -508.10136 1.3169054 1.6478498 0.33466991 1.9681966 -508.10136 0 920400 -508.10136 -508.10136 -0.049976935 0.074495401 -0.31491751 0.09049131 -508.10136 0 920500 -508.10136 -508.10136 0.013249625 0.0099085411 0.037959715 -0.0081193821 -508.10136 0 920600 -508.10136 -508.10136 -0.0010203811 9.1276758e-05 -0.001456973 -0.0016954469 -508.10136 0 920700 -508.10136 -508.10136 -4.2692265e-05 -0.00021209693 3.4653841e-05 4.9366294e-05 -508.10136 0 920800 -508.10136 -508.10136 -1.1841677e-09 -5.124643e-10 -8.4024349e-11 -2.9560143e-09 -508.10136 0 920832 -508.10136 -508.10136 -1.0476158e-08 1.4252034e-09 -1.8850993e-08 -1.4002684e-08 -508.10136 0 Loop time of 2.54123 on 1 procs for 836 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 = -508.100588254 -508.101364999 -508.101364999 Force two-norm initial, final = 0.440226 1.99167e-11 Force max component initial, final = 0.359868 1.48795e-11 Final line search alpha, max atom move = 1 1.48795e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2814 | 2.2814 | 2.2814 | 0.0 | 89.78 Neigh | 0.078873 | 0.078873 | 0.078873 | 0.0 | 3.10 Comm | 0.036742 | 0.036742 | 0.036742 | 0.0 | 1.45 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.04 Other | | 0.1429 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 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 : 920832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920832 -508.06198 -508.06198 60.80657 -147.2811 141.09535 188.60547 -508.06198 0 920900 -508.06214 -508.06214 0.35017852 1.2546872 -0.21374988 0.0095982182 -508.06214 0 921000 -508.06214 -508.06214 -0.071240448 -1.3000643 0.70684236 0.37950055 -508.06214 0 921100 -508.06214 -508.06214 0.00056096294 0.00077039379 0.00089455471 1.7940305e-05 -508.06214 0 921200 -508.06214 -508.06214 -1.3084211e-07 1.5778284e-05 1.5349763e-05 -3.1520573e-05 -508.06214 0 921300 -508.06214 -508.06214 1.3233459e-09 7.0409872e-10 -1.6273517e-09 4.8932906e-09 -508.06214 0 921316 -508.06214 -508.06214 2.5460254e-08 -2.7525904e-08 7.3663557e-08 3.0243109e-08 -508.06214 0 Loop time of 1.0275 on 1 procs for 484 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 = -508.0619847 -508.062142072 -508.062142072 Force two-norm initial, final = 0.224168 6.67789e-11 Force max component initial, final = 0.148879 5.81484e-11 Final line search alpha, max atom move = 1 5.81484e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93212 | 0.93212 | 0.93212 | 0.0 | 90.72 Neigh | 0.012808 | 0.012808 | 0.012808 | 0.0 | 1.25 Comm | 0.019939 | 0.019939 | 0.019939 | 0.0 | 1.94 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.06 Other | | 0.06192 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 921316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921316 -508.04225 -508.04225 -27.517429 -91.088079 20.055593 -11.519802 -508.04225 0 921400 -508.04226 -508.04226 -0.35226493 -0.42691366 0.12683346 -0.75671459 -508.04226 0 921500 -508.04226 -508.04226 -0.18087765 -0.2225776 -0.16223143 -0.15782392 -508.04226 0 921600 -508.04226 -508.04226 6.9998485e-06 0.0001250455 0.0003048581 -0.00040890405 -508.04226 0 921700 -508.04226 -508.04226 -2.4914947e-08 5.9232221e-07 5.4276251e-07 -1.2098296e-06 -508.04226 0 921800 -508.04226 -508.04226 1.0131036e-08 1.1512121e-08 1.7164109e-08 1.7168771e-09 -508.04226 0 921825 -508.04226 -508.04226 4.1813028e-09 3.6805188e-09 2.0088386e-09 6.8545511e-09 -508.04226 0 Loop time of 1.65537 on 1 procs for 509 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 = -508.042246064 -508.042261443 -508.042261443 Force two-norm initial, final = 0.0757315 1.18495e-11 Force max component initial, final = 0.0719066 5.41101e-12 Final line search alpha, max atom move = 1 5.41101e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5306 | 1.5306 | 1.5306 | 0.0 | 92.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020125 | 0.020125 | 0.020125 | 0.0 | 1.22 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.04 Other | | 0.1039 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921825 -508.0426 -508.0426 -105.11429 -39.424002 -100.65674 -175.26213 -508.0426 0 921900 -508.04282 -508.04282 6.4993883 7.4967007 0.91697181 11.084492 -508.04282 0 922000 -508.04282 -508.04282 -0.23834393 -1.2130351 1.0718314 -0.57382809 -508.04282 0 922100 -508.04282 -508.04282 0.0005993486 0.2772842 -0.33441497 0.058928819 -508.04282 0 922200 -508.04282 -508.04282 -0.013283189 0.15898162 -0.24619657 0.047365375 -508.04282 0 922230 -508.04282 -508.04282 0.018041502 0.091307024 -0.14928926 0.11210674 -508.04282 0 Loop time of 0.861222 on 1 procs for 405 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 = -508.042603887 -508.042821681 -508.042821681 Force two-norm initial, final = 0.172989 0.00016478 Force max component initial, final = 0.138352 0.000117838 Final line search alpha, max atom move = 1 0.000117838 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7729 | 0.7729 | 0.7729 | 0.0 | 89.74 Neigh | 0.018697 | 0.018697 | 0.018697 | 0.0 | 2.17 Comm | 0.017456 | 0.017456 | 0.017456 | 0.0 | 2.03 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.05 Other | | 0.05159 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922230 -508.06541 -508.06541 -234.24232 -123.77937 -246.30207 -332.64554 -508.06541 0 922300 -508.0662 -508.0662 38.28773 66.055557 22.179973 26.62766 -508.0662 0 922400 -508.06621 -508.06621 -2.0391043 -2.5696835 -2.2648234 -1.2828061 -508.06621 0 922500 -508.06621 -508.06621 -0.6101208 -1.5161526 0.038725516 -0.35293533 -508.06621 0 922600 -508.06621 -508.06621 -0.54205204 -0.32876126 -0.87152296 -0.42587191 -508.06621 0 922700 -508.06621 -508.06621 0.0037494362 0.018394163 -0.0066201624 -0.00052569228 -508.06621 0 922800 -508.06621 -508.06621 1.8866471e-06 9.4335162e-07 -2.6782678e-05 3.1499268e-05 -508.06621 0 922900 -508.06621 -508.06621 4.6341185e-07 -5.2266347e-07 2.2470231e-06 -3.3412408e-07 -508.06621 0 923000 -508.06621 -508.06621 1.1393293e-08 1.0980218e-08 9.7252578e-09 1.3474405e-08 -508.06621 0 923038 -508.06621 -508.06621 7.9349573e-09 2.1982306e-08 6.9545704e-09 -5.1320047e-09 -508.06621 0 Loop time of 2.00066 on 1 procs for 808 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.065414708 -508.066213958 -508.066213958 Force two-norm initial, final = 0.358924 2.00066e-11 Force max component initial, final = 0.262563 1.7348e-11 Final line search alpha, max atom move = 1 1.7348e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8295 | 1.8295 | 1.8295 | 0.0 | 91.45 Neigh | 0.035413 | 0.035413 | 0.035413 | 0.0 | 1.77 Comm | 0.034013 | 0.034013 | 0.034013 | 0.0 | 1.70 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.05 Other | | 0.1006 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37526 ave 37526 max 37526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37526 Ave neighs/atom = 323.5 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923038 -508.11147 -508.11147 -268.0431 -56.982298 -385.03002 -362.11699 -508.11147 0 923100 -508.11249 -508.11249 22.477464 13.11247 15.560733 38.759189 -508.11249 0 923200 -508.11253 -508.11253 2.52578 2.7147352 0.44365988 4.4189449 -508.11253 0 923300 -508.11253 -508.11253 -0.19328488 0.97278274 -2.0758321 0.52319469 -508.11253 0 923400 -508.11253 -508.11253 0.18329188 0.13223168 0.48625633 -0.068612367 -508.11253 0 923500 -508.11253 -508.11253 0.001134784 -0.00013215356 0.0040377674 -0.00050126173 -508.11253 0 923600 -508.11253 -508.11253 -0.00068535707 -0.0002530371 -7.908108e-05 -0.001723953 -508.11253 0 923700 -508.11253 -508.11253 -2.2986438e-05 -6.4654356e-05 -4.0021696e-05 3.5716738e-05 -508.11253 0 923800 -508.11253 -508.11253 6.7351479e-09 6.7073689e-08 -6.1434187e-08 1.4565942e-08 -508.11253 0 923900 -508.11253 -508.11253 1.1785618e-08 1.7184905e-08 1.6973595e-08 1.1983548e-09 -508.11253 0 923937 -508.11253 -508.11253 1.1176726e-09 3.2241283e-09 1.4234311e-09 -1.2945414e-09 -508.11253 0 Loop time of 2.40072 on 1 procs for 899 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.111474617 -508.112534684 -508.112534684 Force two-norm initial, final = 0.440641 4.28341e-12 Force max component initial, final = 0.303842 2.54365e-12 Final line search alpha, max atom move = 1 2.54365e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1409 | 2.1409 | 2.1409 | 0.0 | 89.18 Neigh | 0.077499 | 0.077499 | 0.077499 | 0.0 | 3.23 Comm | 0.039792 | 0.039792 | 0.039792 | 0.0 | 1.66 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.04 Other | | 0.1412 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37518 ave 37518 max 37518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37518 Ave neighs/atom = 323.431 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923937 -508.17002 -508.17002 -83.161766 307.07211 -485.45804 -71.09937 -508.17002 0 924000 -508.17034 -508.17034 1.4377435 3.4360173 3.8746533 -2.9974402 -508.17034 0 924100 -508.17035 -508.17035 2.3350476 5.6552255 0.95935335 0.39056404 -508.17035 0 924200 -508.17035 -508.17035 1.9621585 -0.16386013 1.7756957 4.2746399 -508.17035 0 924300 -508.17035 -508.17035 0.09503039 0.79756769 -0.026137739 -0.48633878 -508.17035 0 924400 -508.17035 -508.17035 0.23027394 0.69393752 0.11301073 -0.11612645 -508.17035 0 924500 -508.17035 -508.17035 0.093516514 0.27550718 -0.32008017 0.32512253 -508.17035 0 924600 -508.17035 -508.17035 -0.075160342 -0.025876991 0.012606397 -0.21221043 -508.17035 0 924700 -508.17035 -508.17035 -0.0043861944 -0.0026226617 -0.004894121 -0.0056418005 -508.17035 0 924800 -508.17035 -508.17035 5.7019651e-06 0.00012745717 5.7899168e-05 -0.00016825044 -508.17035 0 924900 -508.17035 -508.17035 5.1046451e-06 1.1061343e-05 1.0451018e-05 -6.1984258e-06 -508.17035 0 925000 -508.17035 -508.17035 -4.3098755e-08 -1.690517e-08 2.9075732e-08 -1.4146683e-07 -508.17035 0 925100 -508.17035 -508.17035 -1.7181265e-10 5.0984845e-09 6.9488924e-09 -1.2562815e-08 -508.17035 0 925200 -508.17035 -508.17035 -4.225536e-10 -1.0422922e-09 4.5826859e-10 -6.8363717e-10 -508.17035 0 925210 -508.17035 -508.17035 -2.7290148e-09 -3.4730543e-09 -4.6093483e-10 -4.2530553e-09 -508.17035 0 Loop time of 3.54705 on 1 procs for 1273 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 = -508.170022771 -508.170348282 -508.170348282 Force two-norm initial, final = 0.463299 4.5351e-12 Force max component initial, final = 0.382998 3.35527e-12 Final line search alpha, max atom move = 1 3.35527e-12 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1997 | 3.1997 | 3.1997 | 0.0 | 90.21 Neigh | 0.012845 | 0.012845 | 0.012845 | 0.0 | 0.36 Comm | 0.082198 | 0.082198 | 0.082198 | 0.0 | 2.32 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.01 Modify | 0.0018187 | 0.0018187 | 0.0018187 | 0.0 | 0.05 Other | | 0.2501 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37278 ave 37278 max 37278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37278 Ave neighs/atom = 321.362 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925210 -508.22347 -508.22347 73.644522 567.18336 -538.49174 192.24195 -508.22347 0 925300 -508.22367 -508.22367 -1.8790576 -2.7499251 1.4589174 -4.3461652 -508.22367 0 925400 -508.22368 -508.22368 -2.7996781 -4.8173164 -5.0104869 1.4287689 -508.22368 0 925500 -508.22368 -508.22368 0.80682627 2.3236444 0.65537334 -0.55853889 -508.22368 0 925600 -508.22368 -508.22368 0.61561274 -1.5613249 -0.62029532 4.0284584 -508.22368 0 925700 -508.22368 -508.22368 -0.0013977165 0.0052197382 0.015017402 -0.024430289 -508.22368 0 925800 -508.22368 -508.22368 0.0045437633 0.0072023915 0.0043765958 0.0020523026 -508.22368 0 925900 -508.22368 -508.22368 2.3382796e-07 -6.3012786e-06 -9.1352826e-07 7.9162907e-06 -508.22368 0 926000 -508.22368 -508.22368 -1.2753737e-08 -1.2321163e-08 -2.3604701e-08 -2.3353471e-09 -508.22368 0 926097 -508.22368 -508.22368 4.6627628e-09 7.0343145e-09 6.3440811e-09 6.0989283e-10 -508.22368 0 Loop time of 2.39149 on 1 procs for 887 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 = -508.223471645 -508.223679087 -508.223679087 Force two-norm initial, final = 0.636077 8.36524e-12 Force max component initial, final = 0.447442 5.54809e-12 Final line search alpha, max atom move = 1 5.54809e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1699 | 2.1699 | 2.1699 | 0.0 | 90.73 Neigh | 0.01965 | 0.01965 | 0.01965 | 0.0 | 0.82 Comm | 0.043565 | 0.043565 | 0.043565 | 0.0 | 1.82 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.05 Other | | 0.1569 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926097 -508.26265 -508.26265 114.63756 637.35103 -554.33332 260.89498 -508.26265 0 926100 -508.2628 -508.2628 6.1342644 -17.732356 -8.3727089 44.507858 -508.2628 0 926200 -508.26291 -508.26291 -2.2505667 -3.1316705 -1.9669527 -1.6530769 -508.26291 0 926300 -508.26291 -508.26291 0.24446831 -0.30951055 0.22947389 0.81344161 -508.26291 0 926400 -508.26291 -508.26291 0.02697486 -0.29673062 -0.026407602 0.40406281 -508.26291 0 926500 -508.26291 -508.26291 0.0017101351 -0.0051152481 -0.0068544312 0.017100085 -508.26291 0 926600 -508.26291 -508.26291 -6.2405363e-05 -2.8501986e-05 -5.5283108e-05 -0.00010343099 -508.26291 0 926700 -508.26291 -508.26291 -4.9976546e-09 -6.0572009e-07 -1.5602532e-07 7.4675245e-07 -508.26291 0 926800 -508.26291 -508.26291 -4.590321e-09 -1.7074548e-08 -8.7666636e-10 4.1802516e-09 -508.26291 0 926837 -508.26291 -508.26291 1.4585849e-09 1.3876036e-08 1.8647267e-08 -2.8147548e-08 -508.26291 0 Loop time of 2.27831 on 1 procs for 740 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 = -508.262646557 -508.262912093 -508.262912093 Force two-norm initial, final = 0.697883 2.92751e-11 Force max component initial, final = 0.502827 2.2206e-11 Final line search alpha, max atom move = 1 2.2206e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0113 | 2.0113 | 2.0113 | 0.0 | 88.28 Neigh | 0.038503 | 0.038503 | 0.038503 | 0.0 | 1.69 Comm | 0.052878 | 0.052878 | 0.052878 | 0.0 | 2.32 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.04 Other | | 0.1744 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37222 ave 37222 max 37222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37222 Ave neighs/atom = 320.879 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926837 -508.28317 -508.28317 76.765641 613.37185 -554.90135 171.82643 -508.28317 0 926900 -508.28337 -508.28337 -6.4688511 -6.3160247 1.1375428 -14.228072 -508.28337 0 927000 -508.28338 -508.28338 -0.25117641 1.7500732 5.6572436 -8.1608461 -508.28338 0 927100 -508.28338 -508.28338 -0.0061546919 -0.0019224266 0.18934674 -0.20588839 -508.28338 0 927200 -508.28338 -508.28338 0.0025067375 0.0025929372 0.0018983533 0.003028922 -508.28338 0 927300 -508.28338 -508.28338 7.866508e-07 1.6792534e-06 -2.8995515e-07 9.7065416e-07 -508.28338 0 927400 -508.28338 -508.28338 -5.7940927e-08 -4.5910629e-08 -1.1592276e-07 -1.1989397e-08 -508.28338 0 927500 -508.28338 -508.28338 -2.8693853e-09 -6.2013799e-09 -8.4159575e-09 6.0091816e-09 -508.28338 0 927559 -508.28338 -508.28338 -7.2681377e-09 -9.8964715e-09 -7.9610636e-09 -3.9468782e-09 -508.28338 0 Loop time of 2.08677 on 1 procs for 722 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 = -508.283168199 -508.283376052 -508.283376052 Force two-norm initial, final = 0.666795 1.07352e-11 Force max component initial, final = 0.483958 7.80668e-12 Final line search alpha, max atom move = 1 7.80668e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8806 | 1.8806 | 1.8806 | 0.0 | 90.12 Neigh | 0.03381 | 0.03381 | 0.03381 | 0.0 | 1.62 Comm | 0.044388 | 0.044388 | 0.044388 | 0.0 | 2.13 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.05 Other | | 0.1268 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927559 -508.28236 -508.28236 -2.6549405 552.20034 -557.09624 -3.0689237 -508.28236 0 927600 -508.28251 -508.28251 -2.8583735 -4.2163749 4.1940022 -8.5527478 -508.28251 0 927700 -508.28252 -508.28252 -2.7952122 -6.6651101 -1.8098733 0.089346963 -508.28252 0 927800 -508.28252 -508.28252 0.21989135 -0.27348415 0.54792588 0.38523233 -508.28252 0 927900 -508.28252 -508.28252 0.020289006 0.038326385 0.0079096632 0.014630969 -508.28252 0 928000 -508.28252 -508.28252 -9.0844786e-07 5.0415651e-06 -1.4450983e-05 6.6840748e-06 -508.28252 0 928100 -508.28252 -508.28252 4.0482084e-06 3.4890714e-06 4.7409221e-06 3.9146316e-06 -508.28252 0 928166 -508.28252 -508.28252 3.7803264e-09 2.2280815e-08 -6.4622113e-09 -4.4776249e-09 -508.28252 0 Loop time of 1.45032 on 1 procs for 607 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 = -508.282361501 -508.282522736 -508.282522736 Force two-norm initial, final = 0.619065 3.46277e-11 Force max component initial, final = 0.439586 1.7576e-11 Final line search alpha, max atom move = 1 1.7576e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3088 | 1.3088 | 1.3088 | 0.0 | 90.24 Neigh | 0.015 | 0.015 | 0.015 | 0.0 | 1.03 Comm | 0.029731 | 0.029731 | 0.029731 | 0.0 | 2.05 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.05 Other | | 0.09585 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928166 -508.25816 -508.25816 -53.71819 495.67473 -558.24809 -98.581207 -508.25816 0 928200 -508.25831 -508.25831 -0.12347322 -5.2746638 12.69328 -7.7890363 -508.25831 0 928300 -508.25831 -508.25831 0.10199023 0.16764296 0.041305263 0.097022473 -508.25831 0 928400 -508.25831 -508.25831 0.051248568 0.12447237 -0.019662537 0.048935869 -508.25831 0 928500 -508.25831 -508.25831 0.00058382308 0.0012801953 0.00042744307 4.3830855e-05 -508.25831 0 928600 -508.25831 -508.25831 1.810618e-07 -1.664846e-06 -1.5407491e-06 3.7487805e-06 -508.25831 0 928630 -508.25831 -508.25831 1.0479642e-06 1.0375491e-06 1.0855842e-06 1.0207595e-06 -508.25831 0 Loop time of 1.08632 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.258157146 -508.258312515 -508.258312515 Force two-norm initial, final = 0.595038 1.80364e-09 Force max component initial, final = 0.440494 8.56797e-10 Final line search alpha, max atom move = 1 8.56797e-10 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98335 | 0.98335 | 0.98335 | 0.0 | 90.52 Neigh | 0.0067613 | 0.0067613 | 0.0067613 | 0.0 | 0.62 Comm | 0.022347 | 0.022347 | 0.022347 | 0.0 | 2.06 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.06 Other | | 0.07313 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37062 ave 37062 max 37062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37062 Ave neighs/atom = 319.5 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 : 928630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928630 -508.2086 -508.2086 -53.308133 415.29921 -550.73493 -24.488686 -508.2086 0 928700 -508.20887 -508.20887 1.8413018 -1.1127903 2.8560857 3.78061 -508.20887 0 928800 -508.20887 -508.20887 -0.30165358 -1.4505346 -0.27987987 0.82545377 -508.20887 0 928900 -508.20887 -508.20887 0.28936278 -0.045346985 0.62112228 0.29231304 -508.20887 0 929000 -508.20887 -508.20887 0.024512041 0.016562502 0.033961827 0.023011793 -508.20887 0 929100 -508.20887 -508.20887 0.0050713266 0.01655561 0.002072746 -0.0034143764 -508.20887 0 929200 -508.20887 -508.20887 7.6006131e-05 5.8643226e-05 8.7984289e-05 8.1390878e-05 -508.20887 0 929300 -508.20887 -508.20887 2.9094332e-06 4.0816938e-06 2.2829567e-06 2.3636492e-06 -508.20887 0 929400 -508.20887 -508.20887 1.5293388e-08 -5.8126778e-08 5.8882179e-08 4.5124762e-08 -508.20887 0 929441 -508.20887 -508.20887 -2.3784024e-09 -2.6820094e-09 -1.2557594e-09 -3.1974385e-09 -508.20887 0 Loop time of 2.17866 on 1 procs for 811 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 = -508.208603934 -508.208869383 -508.208869383 Force two-norm initial, final = 0.549442 3.70383e-12 Force max component initial, final = 0.43455 2.52283e-12 Final line search alpha, max atom move = 1 2.52283e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9821 | 1.9821 | 1.9821 | 0.0 | 90.98 Neigh | 0.0047736 | 0.0047736 | 0.0047736 | 0.0 | 0.22 Comm | 0.037897 | 0.037897 | 0.037897 | 0.0 | 1.74 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.05 Other | | 0.1526 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37046 ave 37046 max 37046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37046 Ave neighs/atom = 319.362 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 : 929441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929441 -508.13257 -508.13257 -47.605839 253.90605 -534.39198 137.6684 -508.13257 0 929500 -508.13308 -508.13308 -1.2582947 8.37264 4.2235738 -16.371098 -508.13308 0 929600 -508.13308 -508.13308 -1.0379372 -0.022228421 -1.9114509 -1.1801323 -508.13308 0 929700 -508.13308 -508.13308 0.30121658 -2.1200128 1.3803886 1.6432739 -508.13308 0 929800 -508.13308 -508.13308 0.12824264 1.2090342 2.0908803 -2.9151866 -508.13308 0 929900 -508.13308 -508.13308 0.0011327694 -0.0060432253 -0.016088271 0.025529804 -508.13308 0 930000 -508.13308 -508.13308 3.8196138e-05 8.9062981e-05 -1.2585905e-05 3.8111339e-05 -508.13308 0 930100 -508.13308 -508.13308 1.2048207e-05 1.2090123e-05 1.3914393e-05 1.0140106e-05 -508.13308 0 930200 -508.13308 -508.13308 1.0887111e-07 -5.5218141e-08 2.1590795e-07 1.6592353e-07 -508.13308 0 930300 -508.13308 -508.13308 -3.2000535e-09 -4.6561895e-09 1.4800779e-08 -1.974475e-08 -508.13308 0 930400 -508.13308 -508.13308 1.8996321e-09 3.3668296e-09 2.7300572e-09 -3.9799051e-10 -508.13308 0 930427 -508.13308 -508.13308 -2.5192735e-09 -5.8435077e-09 -2.1150815e-10 -1.5028045e-09 -508.13308 0 Loop time of 2.40108 on 1 procs for 986 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 = -508.132570527 -508.133082432 -508.133082432 Force two-norm initial, final = 0.492337 5.05692e-12 Force max component initial, final = 0.421646 4.60993e-12 Final line search alpha, max atom move = 1 4.60993e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1813 | 2.1813 | 2.1813 | 0.0 | 90.85 Neigh | 0.018272 | 0.018272 | 0.018272 | 0.0 | 0.76 Comm | 0.047243 | 0.047243 | 0.047243 | 0.0 | 1.97 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.05 Other | | 0.1527 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37078 ave 37078 max 37078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37078 Ave neighs/atom = 319.638 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930427 -508.02999 -508.02999 -45.812335 33.232156 -501.06071 330.39155 -508.02999 0 930500 -508.03087 -508.03087 -6.417194 20.506012 -13.584545 -26.173049 -508.03087 0 930600 -508.0309 -508.0309 -5.3166172 -10.266293 -14.848749 9.1651903 -508.0309 0 930700 -508.0309 -508.0309 -1.9754099 -1.0154796 -1.7628661 -3.1478842 -508.0309 0 930800 -508.0309 -508.0309 0.012725631 0.19422904 -0.067598039 -0.088454107 -508.0309 0 930900 -508.0309 -508.0309 -0.00060295927 -0.0038227944 -0.0024137283 0.0044276448 -508.0309 0 931000 -508.0309 -508.0309 -9.0090523e-06 -0.00011047608 3.8959697e-05 4.4489225e-05 -508.0309 0 931100 -508.0309 -508.0309 -6.1442372e-06 -4.919884e-06 -7.164828e-06 -6.3479995e-06 -508.0309 0 931200 -508.0309 -508.0309 2.958831e-09 9.1785352e-09 1.0463118e-08 -1.076516e-08 -508.0309 0 931300 -508.0309 -508.0309 -1.1431785e-09 -3.2090374e-09 -1.6025345e-09 1.3820363e-09 -508.0309 0 931344 -508.0309 -508.0309 -6.9535369e-10 -3.7542638e-11 6.6441388e-11 -2.1149598e-09 -508.0309 0 Loop time of 2.34729 on 1 procs for 917 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 = -508.02999196 -508.030899869 -508.030899869 Force two-norm initial, final = 0.49695 2.06886e-12 Force max component initial, final = 0.395346 1.6685e-12 Final line search alpha, max atom move = 1 1.6685e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0056 | 2.0056 | 2.0056 | 0.0 | 85.44 Neigh | 0.17082 | 0.17082 | 0.17082 | 0.0 | 7.28 Comm | 0.048234 | 0.048234 | 0.048234 | 0.0 | 2.05 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.04 Other | | 0.1214 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37126 ave 37126 max 37126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37126 Ave neighs/atom = 320.052 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 : 931344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931344 -507.90318 -507.90318 4.1771805 -151.21209 -424.71592 588.45955 -507.90318 0 931400 -507.905 -507.905 -9.8799618 -9.2878382 -11.280747 -9.0712997 -507.905 0 931500 -507.90504 -507.90504 -0.075886091 -0.48137093 -7.4547808 7.7084934 -507.90504 0 931600 -507.90504 -507.90504 -0.35290125 -0.82374714 -0.22437891 -0.010577712 -507.90504 0 931700 -507.90504 -507.90504 0.13011179 0.71383115 0.9240013 -1.2474971 -507.90504 0 931800 -507.90504 -507.90504 0.00020212735 -0.0005250456 -0.0014968389 0.0026282666 -507.90504 0 931900 -507.90504 -507.90504 6.0199366e-06 8.5952767e-05 2.6491046e-05 -9.4384004e-05 -507.90504 0 932000 -507.90504 -507.90504 1.5408738e-07 5.1001552e-07 -3.0934925e-07 2.6159587e-07 -507.90504 0 932083 -507.90504 -507.90504 1.5511414e-08 1.6318787e-08 2.1581698e-08 8.6337568e-09 -507.90504 0 Loop time of 1.78575 on 1 procs for 739 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 = -507.903176722 -507.90503832 -507.90503832 Force two-norm initial, final = 0.618049 2.57495e-11 Force max component initial, final = 0.464312 1.70322e-11 Final line search alpha, max atom move = 1 1.70322e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5728 | 1.5728 | 1.5728 | 0.0 | 88.08 Neigh | 0.082018 | 0.082018 | 0.082018 | 0.0 | 4.59 Comm | 0.034494 | 0.034494 | 0.034494 | 0.0 | 1.93 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.05 Other | | 0.09537 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37126 ave 37126 max 37126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37126 Ave neighs/atom = 320.052 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 : 932083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932083 -507.76092 -507.76092 160.65013 -199.48855 -284.95738 966.39632 -507.76092 0 932100 -507.76499 -507.76499 246.25913 447.00774 238.31538 53.454262 -507.76499 0 932200 -507.7655 -507.7655 -4.7066665 -8.6579284 -2.6907152 -2.771356 -507.7655 0 932300 -507.76551 -507.76551 1.8219606 -2.2886825 3.9124785 3.842086 -507.76551 0 932400 -507.76551 -507.76551 0.99292462 2.4813303 -0.87904949 1.376493 -507.76551 0 932500 -507.76551 -507.76551 1.1734008 0.69834872 1.4845238 1.3373298 -507.76551 0 932600 -507.76551 -507.76551 0.017394067 0.07241074 -0.018500873 -0.0017276646 -507.76551 0 932700 -507.76551 -507.76551 0.0021804619 0.0058735773 -0.0037194397 0.004387248 -507.76551 0 932782 -507.76551 -507.76551 0.0022018756 0.003084156 0.00038134798 0.0031401227 -507.76551 0 Loop time of 2.04981 on 1 procs for 699 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 = -507.760918883 -507.765514507 -507.765514507 Force two-norm initial, final = 0.860155 3.66081e-06 Force max component initial, final = 0.762576 2.47748e-06 Final line search alpha, max atom move = 1 2.47748e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8168 | 1.8168 | 1.8168 | 0.0 | 88.63 Neigh | 0.059627 | 0.059627 | 0.059627 | 0.0 | 2.91 Comm | 0.031621 | 0.031621 | 0.031621 | 0.0 | 1.54 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.04 Other | | 0.1408 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932782 -507.62135 -507.62135 288.31095 -240.06213 -161.65427 1266.6493 -507.62135 0 932800 -507.62835 -507.62835 -214.33575 -423.72323 -222.51334 3.2293206 -507.62835 0 932900 -507.62925 -507.62925 -4.4420258 -1.0718511 2.1907169 -14.444943 -507.62925 0 933000 -507.62926 -507.62926 -4.671378 -5.2212628 -0.3696829 -8.4231882 -507.62926 0 933100 -507.62926 -507.62926 -1.7223319 -0.38736548 -4.4569691 -0.32266116 -507.62926 0 933200 -507.62926 -507.62926 0.056536432 0.06965611 0.070533235 0.02941995 -507.62926 0 933300 -507.62926 -507.62926 -0.0025027412 -0.0026198162 -0.0023206336 -0.0025677738 -507.62926 0 933400 -507.62926 -507.62926 -8.4382312e-05 -0.00042166332 -0.00084079305 0.0010093094 -507.62926 0 933500 -507.62926 -507.62926 4.9514226e-08 7.7823398e-07 -8.7110504e-07 2.4141374e-07 -507.62926 0 933600 -507.62926 -507.62926 -3.369726e-08 -2.9645113e-08 -8.1905776e-08 1.045911e-08 -507.62926 0 933700 -507.62926 -507.62926 -9.1071072e-09 -3.8942042e-09 -1.8120575e-08 -5.3065423e-09 -507.62926 0 933722 -507.62926 -507.62926 -7.8230453e-09 -5.1383996e-09 -8.1151114e-09 -1.0215625e-08 -507.62926 0 Loop time of 2.38265 on 1 procs for 940 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 = -507.621345612 -507.629258511 -507.629258511 Force two-norm initial, final = 1.08839 1.25409e-11 Force max component initial, final = 0.999782 8.06268e-12 Final line search alpha, max atom move = 1 8.06268e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1092 | 2.1092 | 2.1092 | 0.0 | 88.53 Neigh | 0.055863 | 0.055863 | 0.055863 | 0.0 | 2.34 Comm | 0.068142 | 0.068142 | 0.068142 | 0.0 | 2.86 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.05 Other | | 0.1481 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933722 -507.49649 -507.49649 194.75007 -416.52371 -157.9592 1158.7331 -507.49649 0 933800 -507.5034 -507.5034 -4.5115883 -0.44129438 -8.4580728 -4.6353976 -507.5034 0 933900 -507.50345 -507.50345 -0.0059216936 -1.7732415 1.1360522 0.61942416 -507.50345 0 934000 -507.50345 -507.50345 0.65653829 0.68077996 1.0701043 0.21873056 -507.50345 0 934100 -507.50345 -507.50345 -0.21241559 -0.17482126 -0.32594687 -0.13647863 -507.50345 0 934200 -507.50345 -507.50345 -0.00031890966 -0.0072032033 0.0033360126 0.0029104617 -507.50345 0 934300 -507.50345 -507.50345 0.037451314 0.059885431 0.039119427 0.013349085 -507.50345 0 934400 -507.50345 -507.50345 -0.00031104887 0.00028024867 -0.0012060858 -7.3094331e-06 -507.50345 0 934500 -507.50345 -507.50345 -5.2910899e-08 4.9653658e-07 -1.9174557e-07 -4.6352371e-07 -507.50345 0 934576 -507.50345 -507.50345 1.1337471e-08 1.0991286e-08 6.4310311e-09 1.6590095e-08 -507.50345 0 Loop time of 2.10514 on 1 procs for 854 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 = -507.49649375 -507.50345009 -507.50345009 Force two-norm initial, final = 1.03913 2.51024e-11 Force max component initial, final = 0.915035 1.31e-11 Final line search alpha, max atom move = 1 1.31e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.866 | 1.866 | 1.866 | 0.0 | 88.64 Neigh | 0.046468 | 0.046468 | 0.046468 | 0.0 | 2.21 Comm | 0.034954 | 0.034954 | 0.034954 | 0.0 | 1.66 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.05 Other | | 0.1565 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934576 -507.5035 -507.5035 0.15372627 -0.040905801 0.6654779 -0.16339329 -507.5035 0 934600 -507.5035 -507.5035 -0.0062989019 -0.0056045205 -0.004541851 -0.0087503342 -507.5035 0 934700 -507.5035 -507.5035 -3.4689017e-06 2.6192678e-06 1.4668415e-06 -1.4492814e-05 -507.5035 0 934800 -507.5035 -507.5035 -7.6633927e-09 -1.2433641e-08 -4.8972286e-09 -5.6593081e-09 -507.5035 0 934900 -507.5035 -507.5035 -1.4833947e-08 -7.3715703e-09 -1.7300226e-08 -1.9830045e-08 -507.5035 0 935000 -507.5035 -507.5035 -1.1759053e-10 -1.5201669e-09 4.1952637e-10 7.4786896e-10 -507.5035 0 935023 -507.5035 -507.5035 -8.6249048e-11 2.8387727e-10 9.2000997e-10 -1.4626344e-09 -507.5035 0 Loop time of 1.07896 on 1 procs for 447 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 = -507.503495452 -507.503495452 -507.503495452 Force two-norm initial, final = 0.000545828 1.71503e-12 Force max component initial, final = 0.000525745 1.15552e-12 Final line search alpha, max atom move = 1 1.15552e-12 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96028 | 0.96028 | 0.96028 | 0.0 | 89.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033921 | 0.033921 | 0.033921 | 0.0 | 3.14 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.05 Other | | 0.08409 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935023 -507.38261 -507.38261 90.907891 -545.79791 -143.3641 961.88567 -507.38261 0 935100 -507.38774 -507.38774 -17.8417 -66.835817 -10.169923 23.48064 -507.38774 0 935200 -507.38785 -507.38785 2.0639377 6.7564613 -9.8251534 9.2605052 -507.38785 0 935300 -507.38785 -507.38785 -1.7204071 -0.53499323 -2.6196407 -2.0065875 -507.38785 0 935400 -507.38785 -507.38785 0.038874494 -0.091102061 0.31589832 -0.10817278 -507.38785 0 935500 -507.38785 -507.38785 -0.11970793 -0.10379995 -0.12477576 -0.13054808 -507.38785 0 935600 -507.38785 -507.38785 0.000232108 -0.0018267325 0.00040389094 0.0021191656 -507.38785 0 935700 -507.38785 -507.38785 0.0024032812 -0.0048424204 0.0017307909 0.010321473 -507.38785 0 935800 -507.38785 -507.38785 1.2839251e-06 -1.0867731e-06 5.7924174e-07 4.3593065e-06 -507.38785 0 935900 -507.38785 -507.38785 8.5328423e-09 1.0784734e-08 -2.3650381e-09 1.7178831e-08 -507.38785 0 935956 -507.38785 -507.38785 6.3132041e-10 1.6572793e-09 -1.1522509e-09 1.3889328e-09 -507.38785 0 Loop time of 3.19865 on 1 procs for 933 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 = -507.382613173 -507.38785426 -507.38785426 Force two-norm initial, final = 0.931761 2.69156e-12 Force max component initial, final = 0.759916 1.31002e-12 Final line search alpha, max atom move = 1 1.31002e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7769 | 2.7769 | 2.7769 | 0.0 | 86.82 Neigh | 0.17421 | 0.17421 | 0.17421 | 0.0 | 5.45 Comm | 0.058641 | 0.058641 | 0.058641 | 0.0 | 1.83 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.04 Other | | 0.1874 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 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 : 935956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935956 -507.27957 -507.27957 4.5675629 -628.85732 -121.8973 764.45731 -507.27957 0 936000 -507.28308 -507.28308 13.677273 29.878789 -8.1049129 19.257944 -507.28308 0 936100 -507.28328 -507.28328 -1.4076752 -5.2883837 0.52660978 0.53874823 -507.28328 0 936200 -507.28328 -507.28328 5.3623737 8.7610516 3.3230309 4.0030385 -507.28328 0 936300 -507.28328 -507.28328 -0.67939495 -3.7432532 4.0374933 -2.3324249 -507.28328 0 936400 -507.28328 -507.28328 0.30653758 -0.88367043 1.1756083 0.62767484 -507.28328 0 936500 -507.28328 -507.28328 -0.022717504 0.01429599 -0.036840842 -0.045607661 -507.28328 0 936600 -507.28328 -507.28328 0.0023916532 0.0028958982 0.0051249835 -0.00084592216 -507.28328 0 936700 -507.28328 -507.28328 -5.112866e-07 2.2888081e-05 2.3491818e-05 -4.7913758e-05 -507.28328 0 936800 -507.28328 -507.28328 -7.9804247e-08 -6.036931e-08 -1.4551978e-07 -3.3523648e-08 -507.28328 0 936879 -507.28328 -507.28328 -3.6778614e-09 -4.1652045e-09 -4.2215528e-09 -2.6468267e-09 -507.28328 0 Loop time of 2.32189 on 1 procs for 923 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 = -507.2795667 -507.283283682 -507.283283682 Force two-norm initial, final = 0.82966 5.64776e-12 Force max component initial, final = 0.604163 3.33687e-12 Final line search alpha, max atom move = 1 3.33687e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1039 | 2.1039 | 2.1039 | 0.0 | 90.61 Neigh | 0.036892 | 0.036892 | 0.036892 | 0.0 | 1.59 Comm | 0.041852 | 0.041852 | 0.041852 | 0.0 | 1.80 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.05 Other | | 0.1378 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936879 -507.18924 -507.18924 -56.548623 -650.3469 -104.30828 585.00931 -507.18924 0 936900 -507.19148 -507.19148 -19.306011 -33.664295 -67.836679 43.582942 -507.19148 0 937000 -507.19173 -507.19173 13.347963 8.1032027 19.205558 12.735127 -507.19173 0 937100 -507.19173 -507.19173 0.55923097 -0.36158793 -0.12676201 2.1660429 -507.19173 0 937200 -507.19173 -507.19173 -0.34502438 -0.98609879 -0.43167117 0.38269683 -507.19173 0 937300 -507.19173 -507.19173 0.071314636 0.037304334 0.062593157 0.11404642 -507.19173 0 937400 -507.19173 -507.19173 0.00090411267 0.0014457695 0.001170241 9.6327557e-05 -507.19173 0 937500 -507.19173 -507.19173 -0.00020336395 -0.00092444307 -0.00097393227 0.0012882835 -507.19173 0 937600 -507.19173 -507.19173 -8.4544306e-06 -8.9805519e-06 -8.0301541e-06 -8.352586e-06 -507.19173 0 937700 -507.19173 -507.19173 -8.4576532e-09 -1.1900021e-09 -7.1847308e-09 -1.6998227e-08 -507.19173 0 937787 -507.19173 -507.19173 6.5269814e-09 7.4253506e-09 6.0438331e-09 6.1117606e-09 -507.19173 0 Loop time of 2.21117 on 1 procs for 908 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 = -507.189243925 -507.191732946 -507.191732946 Force two-norm initial, final = 0.728709 1.08929e-11 Force max component initial, final = 0.514132 5.87262e-12 Final line search alpha, max atom move = 1 5.87262e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9435 | 1.9435 | 1.9435 | 0.0 | 87.89 Neigh | 0.070111 | 0.070111 | 0.070111 | 0.0 | 3.17 Comm | 0.068475 | 0.068475 | 0.068475 | 0.0 | 3.10 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.05 Other | | 0.1278 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937787 -507.11393 -507.11393 -81.06013 -589.02039 -90.362591 436.20259 -507.11393 0 937800 -507.11526 -507.11526 0.055544088 -13.178162 27.277479 -13.932685 -507.11526 0 937900 -507.1155 -507.1155 -0.70599949 -1.96627 0.19942303 -0.35115153 -507.1155 0 938000 -507.1155 -507.1155 1.014608 1.1120152 1.5975945 0.33421427 -507.1155 0 938100 -507.11551 -507.11551 -0.0023461887 -0.051403891 0.073097793 -0.028732468 -507.11551 0 938200 -507.11551 -507.11551 -0.027763624 -0.022609276 -0.026406543 -0.034275054 -507.11551 0 938300 -507.11551 -507.11551 -3.5535261e-05 -0.00010196824 -7.0993064e-05 6.6355519e-05 -507.11551 0 938400 -507.11551 -507.11551 -4.2050541e-05 -3.9569653e-05 -3.0261418e-05 -5.632055e-05 -507.11551 0 938500 -507.11551 -507.11551 -3.6643551e-08 -1.5794626e-07 -1.6999143e-08 6.5014755e-08 -507.11551 0 938600 -507.11551 -507.11551 -5.6249409e-10 -3.9958794e-09 1.9512398e-09 3.5715732e-10 -507.11551 0 Loop time of 2.15756 on 1 procs for 813 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 = -507.113931613 -507.115505012 -507.115505012 Force two-norm initial, final = 0.608896 5.79284e-12 Force max component initial, final = 0.465759 3.16077e-12 Final line search alpha, max atom move = 1 3.16077e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9311 | 1.9311 | 1.9311 | 0.0 | 89.50 Neigh | 0.062833 | 0.062833 | 0.062833 | 0.0 | 2.91 Comm | 0.03419 | 0.03419 | 0.03419 | 0.0 | 1.58 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.04 Other | | 0.1283 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 938600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938600 -507.05578 -507.05578 -67.300302 -443.8491 -79.759074 321.70727 -507.05578 0 938700 -507.05671 -507.05671 1.5914167 1.6091811 1.5231747 1.6418945 -507.05671 0 938800 -507.05671 -507.05671 -0.06872803 -0.042413392 -0.048378626 -0.11539207 -507.05671 0 938900 -507.05671 -507.05671 -0.0011203874 -0.0047585699 -0.001721198 0.0031186057 -507.05671 0 939000 -507.05671 -507.05671 -4.1525063e-07 -4.6893819e-06 -4.6236974e-06 8.0673273e-06 -507.05671 0 939100 -507.05671 -507.05671 3.724528e-08 1.4490887e-07 -1.4575374e-07 1.1258071e-07 -507.05671 0 939200 -507.05671 -507.05671 2.343921e-09 2.7100454e-09 2.9747138e-09 1.3470037e-09 -507.05671 0 939250 -507.05671 -507.05671 -7.3279521e-10 2.774213e-09 1.3622513e-09 -6.33485e-09 -507.05671 0 Loop time of 1.49797 on 1 procs for 650 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 = -507.055781132 -507.056708779 -507.056708779 Force two-norm initial, final = 0.458038 6.00857e-12 Force max component initial, final = 0.351029 5.00993e-12 Final line search alpha, max atom move = 1 5.00993e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3361 | 1.3361 | 1.3361 | 0.0 | 89.19 Neigh | 0.035895 | 0.035895 | 0.035895 | 0.0 | 2.40 Comm | 0.02811 | 0.02811 | 0.02811 | 0.0 | 1.88 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.05 Other | | 0.09694 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 939250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939250 -507.01615 -507.01615 -32.830454 -250.50813 -77.199299 229.21607 -507.01615 0 939300 -507.01661 -507.01661 -4.0661141 -8.982661 1.5515309 -4.7672123 -507.01661 0 939400 -507.01663 -507.01663 -0.077333055 -0.14297566 0.082540406 -0.17156391 -507.01663 0 939500 -507.01663 -507.01663 -0.037271815 -0.0030364082 -0.11293474 0.0041557058 -507.01663 0 939600 -507.01663 -507.01663 -0.063030171 -0.062394012 -0.11578365 -0.010912848 -507.01663 0 939700 -507.01663 -507.01663 -0.00042238975 -0.00044491161 -0.00043540488 -0.00038685275 -507.01663 0 939800 -507.01663 -507.01663 -2.0269669e-07 2.4261553e-09 -5.0136667e-07 -1.0914956e-07 -507.01663 0 939822 -507.01663 -507.01663 8.2947189e-10 3.8064447e-09 -4.2366354e-09 2.9186064e-09 -507.01663 0 Loop time of 1.46804 on 1 procs for 572 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 = -507.016151617 -507.016625838 -507.016625838 Force two-norm initial, final = 0.291681 1.01655e-11 Force max component initial, final = 0.198149 3.35136e-12 Final line search alpha, max atom move = 1 3.35136e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3176 | 1.3176 | 1.3176 | 0.0 | 89.75 Neigh | 0.024402 | 0.024402 | 0.024402 | 0.0 | 1.66 Comm | 0.043972 | 0.043972 | 0.043972 | 0.0 | 3.00 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.04 Other | | 0.08128 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37298 ave 37298 max 37298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37298 Ave neighs/atom = 321.534 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 : 939822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939822 -506.99487 -506.99487 -9.9916636 -88.478439 -75.783299 134.28675 -506.99487 0 939900 -506.99503 -506.99503 0.21136059 4.8583872 0.94785575 -5.1721612 -506.99503 0 940000 -506.99503 -506.99503 -0.2653734 -1.3305736 -0.3710995 0.9055529 -506.99503 0 940100 -506.99503 -506.99503 -0.0063693336 -0.014391272 0.14568123 -0.15039795 -506.99503 0 940200 -506.99503 -506.99503 -1.8845701e-05 -0.00026490423 -0.00018078985 0.00038915698 -506.99503 0 940300 -506.99503 -506.99503 -1.9913918e-06 -3.5451456e-06 -7.1815902e-07 -1.7108708e-06 -506.99503 0 940400 -506.99503 -506.99503 -6.1466692e-09 -2.0400108e-08 -6.8856083e-09 8.8457084e-09 -506.99503 0 940500 -506.99503 -506.99503 -4.1529315e-09 -1.7808761e-08 -1.0204975e-09 6.370464e-09 -506.99503 0 940513 -506.99503 -506.99503 -2.1336619e-09 1.2749612e-09 -2.2870624e-09 -5.3888845e-09 -506.99503 0 Loop time of 1.68249 on 1 procs for 691 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 = -506.994870292 -506.995030695 -506.995030695 Force two-norm initial, final = 0.151346 5.24179e-12 Force max component initial, final = 0.106231 4.26303e-12 Final line search alpha, max atom move = 1 4.26303e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.51 | 1.51 | 1.51 | 0.0 | 89.75 Neigh | 0.034459 | 0.034459 | 0.034459 | 0.0 | 2.05 Comm | 0.030655 | 0.030655 | 0.030655 | 0.0 | 1.82 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.05 Other | | 0.1063 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940513 -506.99024 -506.99024 -5.1553943 14.076636 -58.26275 28.719932 -506.99024 0 940600 -506.99025 -506.99025 -0.22798576 -0.40387367 -0.38717287 0.10708927 -506.99025 0 940700 -506.99025 -506.99025 -0.030920271 0.1067112 -0.14159343 -0.057878579 -506.99025 0 940800 -506.99025 -506.99025 0.00038364049 0.013378824 0.0040610246 -0.016288928 -506.99025 0 940900 -506.99025 -506.99025 0.00081513782 0.00063353636 0.00079229102 0.0010195861 -506.99025 0 941000 -506.99025 -506.99025 -4.1660117e-10 1.3592915e-08 -1.9898619e-08 5.0559004e-09 -506.99025 0 941087 -506.99025 -506.99025 -1.7719477e-09 -4.0015954e-08 -9.6334697e-09 4.433358e-08 -506.99025 0 Loop time of 1.32108 on 1 procs for 574 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 = -506.990236881 -506.990248633 -506.990248633 Force two-norm initial, final = 0.0548788 4.82089e-11 Force max component initial, final = 0.0460937 3.50738e-11 Final line search alpha, max atom move = 1 3.50738e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2085 | 1.2085 | 1.2085 | 0.0 | 91.48 Neigh | 0.0034788 | 0.0034788 | 0.0034788 | 0.0 | 0.26 Comm | 0.023831 | 0.023831 | 0.023831 | 0.0 | 1.80 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.0098536 | 0.0098536 | 0.0098536 | 0.0 | 0.75 Other | | 0.07532 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941087 -507.00189 -507.00189 3.4213038 121.14533 -30.347854 -80.533569 -507.00189 0 941100 -507.00193 -507.00193 7.3637521 5.1224692 11.830093 5.1386941 -507.00193 0 941200 -507.00194 -507.00194 -0.51484491 -0.26156022 -1.9448525 0.661878 -507.00194 0 941300 -507.00194 -507.00194 -0.28362751 0.29551448 -0.18264391 -0.96375312 -507.00194 0 941400 -507.00194 -507.00194 0.42825541 0.057867746 0.65196965 0.57492885 -507.00194 0 941500 -507.00194 -507.00194 0.011866114 0.086886419 -0.13306218 0.081774105 -507.00194 0 941600 -507.00194 -507.00194 0.0001992376 0.00011035416 0.00033861274 0.0001487459 -507.00194 0 941683 -507.00194 -507.00194 -5.8276536e-07 3.3104222e-06 -1.4322305e-06 -3.6264878e-06 -507.00194 0 Loop time of 1.32423 on 1 procs for 596 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 = -507.001886349 -507.00194087 -507.00194087 Force two-norm initial, final = 0.121553 4.26207e-09 Force max component initial, final = 0.0958436 2.86908e-09 Final line search alpha, max atom move = 1 2.86908e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2102 | 1.2102 | 1.2102 | 0.0 | 91.39 Neigh | 0.011895 | 0.011895 | 0.011895 | 0.0 | 0.90 Comm | 0.025076 | 0.025076 | 0.025076 | 0.0 | 1.89 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.05 Other | | 0.0762 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37298 ave 37298 max 37298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37298 Ave neighs/atom = 321.534 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941683 -507.03223 -507.03223 -3.843047 214.66126 -12.755569 -213.43483 -507.03223 0 941700 -507.03248 -507.03248 41.885981 -27.975386 45.067741 108.56559 -507.03248 0 941800 -507.03255 -507.03255 13.18212 14.885874 10.249858 14.410629 -507.03255 0 941900 -507.03255 -507.03255 1.4364277 0.64201514 0.031025164 3.6362428 -507.03255 0 942000 -507.03255 -507.03255 1.7124272 1.9020096 1.5813297 1.6539423 -507.03255 0 942100 -507.03255 -507.03255 -0.010153818 -0.03295491 -0.017990039 0.020483495 -507.03255 0 942200 -507.03255 -507.03255 0.00078941794 0.0035395346 -0.00056428906 -0.00060699173 -507.03255 0 942300 -507.03255 -507.03255 8.1973755e-07 -4.514425e-06 2.2935905e-05 -1.5962268e-05 -507.03255 0 942400 -507.03255 -507.03255 2.8664344e-07 1.2794558e-06 4.7812871e-07 -8.9765421e-07 -507.03255 0 942480 -507.03255 -507.03255 -9.6179746e-09 -6.8571684e-09 -1.3641408e-08 -8.3553471e-09 -507.03255 0 Loop time of 2.18885 on 1 procs for 797 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 = -507.032234478 -507.032550732 -507.032550732 Force two-norm initial, final = 0.250581 1.73199e-11 Force max component initial, final = 0.169821 1.07913e-11 Final line search alpha, max atom move = 1 1.07913e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9022 | 1.9022 | 1.9022 | 0.0 | 86.90 Neigh | 0.11002 | 0.11002 | 0.11002 | 0.0 | 5.03 Comm | 0.043844 | 0.043844 | 0.043844 | 0.0 | 2.00 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.05 Other | | 0.1315 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 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 : 942480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942480 -507.08355 -507.08355 4.5827611 362.35499 -3.7488589 -344.85784 -507.08355 0 942500 -507.08423 -507.08423 67.271531 140.52096 -21.476104 82.769733 -507.08423 0 942600 -507.08432 -507.08432 5.1056107 7.635382 1.7659092 5.9155409 -507.08432 0 942700 -507.08432 -507.08432 0.054357109 0.17659665 0.15468312 -0.16820845 -507.08432 0 942800 -507.08432 -507.08432 -0.1610312 -0.074822715 -0.23466355 -0.17360734 -507.08432 0 942900 -507.08432 -507.08432 0.00088346058 0.00091246784 0.00093424658 0.00080366731 -507.08432 0 943000 -507.08432 -507.08432 -1.3968639e-07 -1.0302703e-07 -1.5633726e-07 -1.5969487e-07 -507.08432 0 943086 -507.08432 -507.08432 1.0174044e-08 1.370898e-08 -2.7895179e-09 1.960267e-08 -507.08432 0 Loop time of 1.56237 on 1 procs for 606 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 = -507.083554946 -507.084322598 -507.084322598 Force two-norm initial, final = 0.411493 1.96118e-11 Force max component initial, final = 0.28663 1.55061e-11 Final line search alpha, max atom move = 1 1.55061e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4064 | 1.4064 | 1.4064 | 0.0 | 90.02 Neigh | 0.028248 | 0.028248 | 0.028248 | 0.0 | 1.81 Comm | 0.030854 | 0.030854 | 0.030854 | 0.0 | 1.97 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.05 Other | | 0.09588 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943086 -507.1561 -507.1561 15.657317 509.24194 11.085856 -473.35585 -507.1561 0 943100 -507.15724 -507.15724 -11.960507 -75.45467 21.352701 18.220448 -507.15724 0 943200 -507.15747 -507.15747 2.1366312 -10.384171 12.183299 4.6107656 -507.15747 0 943300 -507.15747 -507.15747 0.19902388 -0.88901166 0.91862159 0.56746171 -507.15747 0 943400 -507.15747 -507.15747 -1.5681668 -3.5003211 -0.42205931 -0.78212009 -507.15747 0 943500 -507.15747 -507.15747 0.0110704 -0.043844475 0.047655721 0.029399955 -507.15747 0 943600 -507.15747 -507.15747 0.00017607633 0.00013255369 -4.8326413e-05 0.00044400171 -507.15747 0 943700 -507.15747 -507.15747 8.4112924e-06 2.9322956e-06 1.1838796e-05 1.0462786e-05 -507.15747 0 943800 -507.15747 -507.15747 6.600535e-07 1.4053855e-06 -2.8613959e-07 8.6091461e-07 -507.15747 0 943900 -507.15747 -507.15747 -1.6695569e-08 5.8035372e-10 1.0917948e-08 -6.158501e-08 -507.15747 0 943927 -507.15747 -507.15747 3.117234e-09 -2.6938449e-08 -2.0527718e-08 5.6817869e-08 -507.15747 0 Loop time of 2.39083 on 1 procs for 841 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 = -507.156099141 -507.157473979 -507.157473979 Force two-norm initial, final = 0.570329 5.27875e-11 Force max component initial, final = 0.402753 4.49375e-11 Final line search alpha, max atom move = 1 4.49375e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0931 | 2.0931 | 2.0931 | 0.0 | 87.55 Neigh | 0.081272 | 0.081272 | 0.081272 | 0.0 | 3.40 Comm | 0.047839 | 0.047839 | 0.047839 | 0.0 | 2.00 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.01 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.05 Other | | 0.1672 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 943927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943927 -507.2485 -507.2485 13.774327 611.19929 31.530942 -601.40725 -507.2485 0 944000 -507.25056 -507.25056 -3.7607467 -23.847139 -15.811364 28.376262 -507.25056 0 944100 -507.25065 -507.25065 -1.0034709 0.93028157 -1.2107379 -2.7299564 -507.25065 0 944200 -507.25065 -507.25065 -0.53201461 -0.59043485 0.46127456 -1.4668836 -507.25065 0 944300 -507.25065 -507.25065 -0.10377325 1.176897 -1.015158 -0.47305871 -507.25065 0 944400 -507.25065 -507.25065 -0.019329945 -0.16050515 0.04203379 0.060481523 -507.25065 0 944500 -507.25065 -507.25065 -5.5322376e-05 0.00091754874 0.00036419498 -0.0014477108 -507.25065 0 944600 -507.25065 -507.25065 7.2791842e-05 7.2758209e-05 3.6480257e-05 0.00010913706 -507.25065 0 944700 -507.25065 -507.25065 -4.8604858e-07 -4.4753615e-07 -4.5731769e-07 -5.5329189e-07 -507.25065 0 944769 -507.25065 -507.25065 -9.37718e-10 -1.2089527e-07 2.3697292e-08 9.4384823e-08 -507.25065 0 Loop time of 2.36685 on 1 procs for 842 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.248504444 -507.250649161 -507.250649161 Force two-norm initial, final = 0.704489 1.25065e-10 Force max component initial, final = 0.483293 9.5557e-11 Final line search alpha, max atom move = 1 9.5557e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0879 | 2.0879 | 2.0879 | 0.0 | 88.22 Neigh | 0.085587 | 0.085587 | 0.085587 | 0.0 | 3.62 Comm | 0.045436 | 0.045436 | 0.045436 | 0.0 | 1.92 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.05 Other | | 0.1464 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944769 -507.35858 -507.35858 -18.356716 645.1534 50.727848 -750.9514 -507.35858 0 944800 -507.36153 -507.36153 32.582999 68.883242 14.222242 14.643512 -507.36153 0 944900 -507.36175 -507.36175 -2.2468484 -2.2983989 -2.0958816 -2.3462646 -507.36175 0 945000 -507.36175 -507.36175 1.5897463 1.2528965 0.12573983 3.3906026 -507.36175 0 945100 -507.36175 -507.36175 -0.90471716 -0.81182723 -0.71614389 -1.1861803 -507.36175 0 945200 -507.36175 -507.36175 0.2146012 0.21637332 0.51517546 -0.08774517 -507.36175 0 945300 -507.36175 -507.36175 0.0074873978 0.010795987 0.01023025 0.001435957 -507.36175 0 945400 -507.36175 -507.36175 0.00076496173 0.0002677511 0.0011942735 0.0008328606 -507.36175 0 945500 -507.36175 -507.36175 2.5759263e-08 -3.2664033e-07 -2.3706947e-07 6.4098759e-07 -507.36175 0 945600 -507.36175 -507.36175 2.1869026e-08 -2.317519e-08 5.1254412e-08 3.7527858e-08 -507.36175 0 945644 -507.36175 -507.36175 7.0489929e-12 3.4938387e-09 3.0001886e-09 -6.4728803e-09 -507.36175 0 Loop time of 2.21625 on 1 procs for 875 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 = -507.358577617 -507.361750077 -507.361750077 Force two-norm initial, final = 0.816813 6.4083e-12 Force max component initial, final = 0.593664 5.11745e-12 Final line search alpha, max atom move = 1 5.11745e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9236 | 1.9236 | 1.9236 | 0.0 | 86.79 Neigh | 0.15029 | 0.15029 | 0.15029 | 0.0 | 6.78 Comm | 0.036845 | 0.036845 | 0.036845 | 0.0 | 1.66 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.05 Other | | 0.1043 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945644 -507.4842 -507.4842 -97.716204 602.80241 66.364738 -962.31576 -507.4842 0 945700 -507.4887 -507.4887 32.249224 -12.23953 17.21431 91.772893 -507.4887 0 945800 -507.48888 -507.48888 -6.8200267 -5.3636613 -7.6044985 -7.4919203 -507.48888 0 945900 -507.48889 -507.48889 5.4896255 3.7274347 9.5270792 3.2143624 -507.48889 0 946000 -507.48889 -507.48889 0.25035099 2.9750023 -3.1427511 0.91880184 -507.48889 0 946100 -507.48889 -507.48889 -0.0032448727 0.0085006022 -0.0036465268 -0.014588693 -507.48889 0 946138 -507.48889 -507.48889 0.05024007 0.07414362 0.066952309 0.0096242809 -507.48889 0 Loop time of 1.95448 on 1 procs for 494 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 = -507.484197693 -507.488888343 -507.488888343 Force two-norm initial, final = 0.939921 7.96608e-05 Force max component initial, final = 0.760558 5.85685e-05 Final line search alpha, max atom move = 1 5.85685e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6864 | 1.6864 | 1.6864 | 0.0 | 86.28 Neigh | 0.10894 | 0.10894 | 0.10894 | 0.0 | 5.57 Comm | 0.038982 | 0.038982 | 0.038982 | 0.0 | 1.99 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.03 Other | | 0.1194 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946138 -507.62445 -507.62445 -204.86705 513.96181 78.688931 -1207.2519 -507.62445 0 946200 -507.63079 -507.63079 -40.474898 -22.279751 -91.10989 -8.0350541 -507.63079 0 946300 -507.631 -507.631 2.2811839 2.7334285 1.7493173 2.3608059 -507.631 0 946400 -507.631 -507.631 0.44691041 2.1068688 1.8096467 -2.5757843 -507.631 0 946500 -507.631 -507.631 -0.067117639 0.24825974 -0.199277 -0.25033566 -507.631 0 946600 -507.631 -507.631 -0.046022195 0.25089437 -0.073502799 -0.31545816 -507.631 0 946700 -507.631 -507.631 -0.26732434 -0.39255971 -0.30680164 -0.10261166 -507.631 0 946800 -507.631 -507.631 -0.036658946 -0.024325722 -0.033317846 -0.052333268 -507.631 0 946900 -507.631 -507.631 0.011171568 -0.0041124998 0.020047428 0.017579774 -507.631 0 947000 -507.631 -507.631 1.1624931e-05 2.9089426e-06 -3.9129464e-05 7.1095316e-05 -507.631 0 947100 -507.631 -507.631 1.6680968e-07 3.0469503e-07 3.0744427e-08 1.6498959e-07 -507.631 0 947200 -507.631 -507.631 -1.8634622e-09 4.7356137e-09 -4.3636499e-09 -5.9623504e-09 -507.631 0 947241 -507.631 -507.631 5.9239013e-09 4.2636832e-09 4.2161101e-09 9.2919105e-09 -507.631 0 Loop time of 3.18735 on 1 procs for 1103 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 = -507.624446853 -507.631000871 -507.631000871 Force two-norm initial, final = 1.08629 8.97756e-12 Force max component initial, final = 0.953826 7.34209e-12 Final line search alpha, max atom move = 1 7.34209e-12 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7383 | 2.7383 | 2.7383 | 0.0 | 85.91 Neigh | 0.16826 | 0.16826 | 0.16826 | 0.0 | 5.28 Comm | 0.072899 | 0.072899 | 0.072899 | 0.0 | 2.29 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.04 Other | | 0.2063 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 947241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947241 -507.77914 -507.77914 -313.15762 387.28703 70.072695 -1396.8326 -507.77914 0 947300 -507.78702 -507.78702 35.767226 45.01929 35.649027 26.63336 -507.78702 0 947400 -507.78727 -507.78727 0.39926938 4.005806 3.2731018 -6.0810997 -507.78727 0 947500 -507.78727 -507.78727 -1.6472303 3.8717711 0.1762926 -8.9897545 -507.78727 0 947600 -507.78727 -507.78727 0.00081658551 0.098398412 -0.18871439 0.09276573 -507.78727 0 947700 -507.78727 -507.78727 0.15531212 0.15769597 0.20921418 0.099026201 -507.78727 0 947800 -507.78727 -507.78727 0.00027031387 -0.002538883 0.0036690686 -0.00031924398 -507.78727 0 947900 -507.78727 -507.78727 -1.4974045e-05 5.3113909e-05 -6.9246006e-05 -2.8790038e-05 -507.78727 0 948000 -507.78727 -507.78727 1.2503165e-07 -1.1732002e-06 -1.1571047e-06 2.7053999e-06 -507.78727 0 948100 -507.78727 -507.78727 1.8026592e-09 -3.9621112e-09 -2.5050364e-09 1.1875125e-08 -507.78727 0 948131 -507.78727 -507.78727 -1.6337987e-08 -8.2170877e-09 7.5287057e-09 -4.8325579e-08 -507.78727 0 Loop time of 2.67662 on 1 procs for 890 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 = -507.779142132 -507.787270523 -507.787270523 Force two-norm initial, final = 1.20043 3.97402e-11 Force max component initial, final = 1.10317 3.81704e-11 Final line search alpha, max atom move = 1 3.81704e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3024 | 2.3024 | 2.3024 | 0.0 | 86.02 Neigh | 0.19555 | 0.19555 | 0.19555 | 0.0 | 7.31 Comm | 0.057601 | 0.057601 | 0.057601 | 0.0 | 2.15 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.04 Other | | 0.1197 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 948131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948131 -507.94681 -507.94681 -385.12154 223.14881 58.994411 -1437.5079 -507.94681 0 948200 -507.95422 -507.95422 -39.011727 -85.105828 -5.8829817 -26.046371 -507.95422 0 948300 -507.9544 -507.9544 -0.8871698 7.8144367 -5.116156 -5.3597901 -507.9544 0 948400 -507.9544 -507.9544 -2.3463037 2.3555935 -2.2928833 -7.1016212 -507.9544 0 948500 -507.9544 -507.9544 -0.048513689 1.5464801 -0.90303362 -0.78898759 -507.9544 0 948600 -507.9544 -507.9544 -4.9761063e-05 -0.0026696989 -0.0020291005 0.0045495162 -507.9544 0 948700 -507.9544 -507.9544 0.0004635892 0.0006259286 0.00059482939 0.00017000962 -507.9544 0 948800 -507.9544 -507.9544 -3.6789109e-06 -3.5267908e-06 -2.3713667e-06 -5.1385753e-06 -507.9544 0 948900 -507.9544 -507.9544 -9.7126964e-09 -1.0690786e-08 -1.4534753e-08 -3.9125504e-09 -507.9544 0 949000 -507.9544 -507.9544 -5.7776254e-09 -2.095224e-08 -9.5712635e-09 1.3190628e-08 -507.9544 0 949032 -507.9544 -507.9544 1.0847688e-09 -4.5837122e-10 -1.1760987e-08 1.5473665e-08 -507.9544 0 Loop time of 2.3534 on 1 procs for 901 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 = -507.946809315 -507.954400506 -507.954400506 Force two-norm initial, final = 1.20596 1.64001e-11 Force max component initial, final = 1.13482 1.22171e-11 Final line search alpha, max atom move = 1 1.22171e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1179 | 2.1179 | 2.1179 | 0.0 | 89.99 Neigh | 0.056533 | 0.056533 | 0.056533 | 0.0 | 2.40 Comm | 0.039546 | 0.039546 | 0.039546 | 0.0 | 1.68 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.05 Other | | 0.1382 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 Neighbor list builds = 71 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 : 949032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949032 -508.11384 -508.11384 -264.43358 157.21237 186.63336 -1137.1465 -508.11384 0 949100 -508.11754 -508.11754 -43.425461 -20.980406 -18.829352 -90.466624 -508.11754 0 949200 -508.1177 -508.1177 -14.533469 -3.304902 -1.6235978 -38.671907 -508.1177 0 949300 -508.11772 -508.11772 -9.1262578 -8.4663846 -8.9498008 -9.9625878 -508.11772 0 949400 -508.11772 -508.11772 0.48738059 -0.92842642 -3.8988103 6.2893785 -508.11772 0 949500 -508.11772 -508.11772 0.042129473 -0.09222744 0.11419098 0.10442488 -508.11772 0 949600 -508.11772 -508.11772 0.0023663033 0.011294728 0.0040706269 -0.0082664445 -508.11772 0 949700 -508.11772 -508.11772 0.0046044366 0.0073154902 0.011866977 -0.0053691573 -508.11772 0 949800 -508.11772 -508.11772 -9.9786044e-07 1.0276521e-06 -1.9472715e-06 -2.0739619e-06 -508.11772 0 949900 -508.11772 -508.11772 -1.8868934e-08 -4.7365068e-08 -3.645529e-08 2.7213556e-08 -508.11772 0 949910 -508.11772 -508.11772 -1.8771725e-08 1.3636322e-08 -1.4475293e-08 -5.5476203e-08 -508.11772 0 Loop time of 2.8429 on 1 procs for 878 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 = -508.113835203 -508.117721249 -508.117721249 Force two-norm initial, final = 0.959263 4.8264e-11 Force max component initial, final = 0.89738 4.37872e-11 Final line search alpha, max atom move = 1 4.37872e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2078 | 2.2078 | 2.2078 | 0.0 | 77.66 Neigh | 0.3975 | 0.3975 | 0.3975 | 0.0 | 13.98 Comm | 0.059072 | 0.059072 | 0.059072 | 0.0 | 2.08 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.04 Other | | 0.1772 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 Neighbor list builds = 394 Dangerous builds = 355 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949910 -508.25946 -508.25946 -216.87957 -26.789279 302.11888 -925.96831 -508.25946 0 950000 -508.26162 -508.26162 0.2952332 18.129235 -17.523936 0.28040031 -508.26162 0 950100 -508.26162 -508.26162 -0.68798362 -1.7071995 -1.6428836 1.2861323 -508.26162 0 950200 -508.26162 -508.26162 1.5874092 1.6218973 0.76105064 2.3792795 -508.26162 0 950300 -508.26162 -508.26162 0.016526542 -0.012877636 0.12941482 -0.066957557 -508.26162 0 950400 -508.26162 -508.26162 0.010793598 0.038213417 -0.05940589 0.053573266 -508.26162 0 950500 -508.26162 -508.26162 0.00033347217 0.00098518122 0.00044916682 -0.00043393153 -508.26162 0 950600 -508.26162 -508.26162 2.1320422e-06 1.0986697e-05 8.8130852e-06 -1.3403655e-05 -508.26162 0 950685 -508.26162 -508.26162 -6.7504087e-07 -1.3507156e-06 -4.1817957e-07 -2.5622745e-07 -508.26162 0 Loop time of 2.88765 on 1 procs for 775 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 = -508.259460138 -508.261621103 -508.261621103 Force two-norm initial, final = 0.795629 1.14029e-09 Force max component initial, final = 0.7306 1.06559e-09 Final line search alpha, max atom move = 1 1.06559e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6118 | 2.6118 | 2.6118 | 0.0 | 90.45 Neigh | 0.025402 | 0.025402 | 0.025402 | 0.0 | 0.88 Comm | 0.03899 | 0.03899 | 0.03899 | 0.0 | 1.35 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.04 Other | | 0.2103 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950685 -508.37726 -508.37726 -273.01466 -324.0895 352.88944 -847.8439 -508.37726 0 950700 -508.3787 -508.3787 85.121122 -117.26396 141.91188 230.71545 -508.3787 0 950800 -508.37896 -508.37896 -8.3522647 -16.569692 -8.9970967 0.50999443 -508.37896 0 950900 -508.37896 -508.37896 1.652756 0.53067647 3.4119918 1.0155997 -508.37896 0 951000 -508.37896 -508.37896 0.035436557 0.41387714 1.071611 -1.3791784 -508.37896 0 951100 -508.37896 -508.37896 0.018715755 0.033258526 -0.0019368953 0.024825634 -508.37896 0 951200 -508.37896 -508.37896 0.0012905854 0.0059518736 -0.0013633636 -0.00071675375 -508.37896 0 951300 -508.37896 -508.37896 6.9928936e-06 -5.586278e-05 4.3630305e-05 3.3211156e-05 -508.37896 0 951400 -508.37896 -508.37896 1.0079968e-08 -1.215462e-08 3.9392186e-08 3.0023362e-09 -508.37896 0 951500 -508.37896 -508.37896 -3.9839297e-08 -8.9681752e-08 -1.8040554e-08 -1.1795584e-08 -508.37896 0 951600 -508.37896 -508.37896 -3.5057764e-09 -4.4010486e-09 -1.1788091e-08 5.6718099e-09 -508.37896 0 951685 -508.37896 -508.37896 3.1145377e-10 3.8155298e-10 -2.2941869e-10 7.8222702e-10 -508.37896 0 Loop time of 3.21606 on 1 procs for 1000 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 = -508.377256967 -508.378961747 -508.378961747 Force two-norm initial, final = 0.787326 1.65968e-12 Force max component initial, final = 0.668877 6.17177e-13 Final line search alpha, max atom move = 1 6.17177e-13 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9295 | 2.9295 | 2.9295 | 0.0 | 91.09 Neigh | 0.05328 | 0.05328 | 0.05328 | 0.0 | 1.66 Comm | 0.056073 | 0.056073 | 0.056073 | 0.0 | 1.74 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.009357 | 0.009357 | 0.009357 | 0.0 | 0.29 Other | | 0.1676 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951685 -508.4653 -508.4653 -302.53985 -553.66828 381.10141 -735.05268 -508.4653 0 951700 -508.46642 -508.46642 -24.192708 -125.69294 62.249871 -9.1350571 -508.46642 0 951800 -508.46665 -508.46665 -12.435332 -12.394758 -23.726836 -1.1844019 -508.46665 0 951900 -508.46665 -508.46665 -0.095475501 -0.055943877 -0.054783783 -0.17569884 -508.46665 0 952000 -508.46665 -508.46665 -0.0045575664 -0.025915664 0.0096690883 0.0025738763 -508.46665 0 952100 -508.46665 -508.46665 -7.2305883e-05 -6.7244658e-05 -7.714636e-05 -7.252663e-05 -508.46665 0 952200 -508.46665 -508.46665 2.5948367e-08 -9.00553e-09 1.4128884e-08 7.2721747e-08 -508.46665 0 952264 -508.46665 -508.46665 -2.4791416e-10 6.7372061e-10 -6.5841308e-10 -7.5905e-10 -508.46665 0 Loop time of 1.84363 on 1 procs for 579 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 = -508.465296486 -508.466650529 -508.466650529 Force two-norm initial, final = 0.798897 3.10662e-12 Force max component initial, final = 0.579807 7.88876e-13 Final line search alpha, max atom move = 1 7.88876e-13 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5945 | 1.5945 | 1.5945 | 0.0 | 86.49 Neigh | 0.11592 | 0.11592 | 0.11592 | 0.0 | 6.29 Comm | 0.029941 | 0.029941 | 0.029941 | 0.0 | 1.62 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.04 Other | | 0.1023 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 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 : 952264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952264 -508.52138 -508.52138 -242.21766 -635.66559 418.36846 -509.35586 -508.52138 0 952300 -508.5221 -508.5221 -3.348099 -22.256109 -17.139033 29.350845 -508.5221 0 952400 -508.52214 -508.52214 2.4806294 4.3278418 -1.1977571 4.3118035 -508.52214 0 952500 -508.52214 -508.52214 -0.1263881 0.24015065 -0.35157507 -0.26773987 -508.52214 0 952600 -508.52214 -508.52214 -0.0032452019 0.024941707 -0.029127995 -0.0055493174 -508.52214 0 952700 -508.52214 -508.52214 6.7346658e-08 1.6031017e-06 1.7815258e-06 -3.1825875e-06 -508.52214 0 952800 -508.52214 -508.52214 1.4166972e-08 6.4323801e-08 6.6334844e-09 -2.8456368e-08 -508.52214 0 952851 -508.52214 -508.52214 6.6345066e-09 5.9491871e-09 6.7371194e-09 7.2172131e-09 -508.52214 0 Loop time of 2.06012 on 1 procs for 587 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 = -508.521379525 -508.522141137 -508.522141137 Force two-norm initial, final = 0.729241 1.06106e-11 Force max component initial, final = 0.501326 5.69203e-12 Final line search alpha, max atom move = 1 5.69203e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7463 | 1.7463 | 1.7463 | 0.0 | 84.77 Neigh | 0.075004 | 0.075004 | 0.075004 | 0.0 | 3.64 Comm | 0.067486 | 0.067486 | 0.067486 | 0.0 | 3.28 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.04 Other | | 0.1704 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37146 ave 37146 max 37146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37146 Ave neighs/atom = 320.224 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952851 -508.54347 -508.54347 -101.92782 -579.76302 473.20795 -199.2284 -508.54347 0 952900 -508.54369 -508.54369 -10.78734 -28.767425 -19.861542 16.266946 -508.54369 0 953000 -508.54371 -508.54371 1.7008902 4.0923335 2.9260598 -1.9157226 -508.54371 0 953100 -508.54371 -508.54371 1.0126286 -0.2655533 0.95952313 2.3439159 -508.54371 0 953200 -508.54371 -508.54371 0.14760345 -0.2527309 0.15476687 0.54077439 -508.54371 0 953239 -508.54371 -508.54371 -0.0030556116 -0.0086242201 -0.0028719885 0.0023293736 -508.54371 0 Loop time of 0.999713 on 1 procs for 388 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 = -508.543468607 -508.543707331 -508.543707331 Force two-norm initial, final = 0.612226 2.37702e-05 Force max component initial, final = 0.457175 6.80211e-06 Final line search alpha, max atom move = 1 6.80211e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82309 | 0.82309 | 0.82309 | 0.0 | 82.33 Neigh | 0.081913 | 0.081913 | 0.081913 | 0.0 | 8.19 Comm | 0.020171 | 0.020171 | 0.020171 | 0.0 | 2.02 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.05 Other | | 0.07398 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36914 ave 36914 max 36914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36914 Ave neighs/atom = 318.224 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 : 953239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953239 -508.53178 -508.53178 47.951868 -482.74122 535.93942 90.657405 -508.53178 0 953300 -508.53192 -508.53192 1.9342823 2.7199161 4.5952887 -1.5123578 -508.53192 0 953400 -508.53192 -508.53192 1.7190666 4.0533909 2.1061328 -1.0023238 -508.53192 0 953500 -508.53192 -508.53192 0.51029786 0.30466947 -0.1551322 1.3813563 -508.53192 0 953600 -508.53192 -508.53192 0.074319724 0.0736157 0.062434228 0.086909242 -508.53192 0 953700 -508.53192 -508.53192 8.5323593e-05 0.00014315247 6.9772432e-05 4.3045883e-05 -508.53192 0 953800 -508.53192 -508.53192 1.7003499e-07 6.1854025e-07 -2.5790075e-07 1.4946547e-07 -508.53192 0 953807 -508.53192 -508.53192 -1.1931389e-07 -1.2303867e-06 2.499918e-07 6.2245323e-07 -508.53192 0 Loop time of 1.44741 on 1 procs for 568 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 = -508.531784183 -508.531924284 -508.531924284 Force two-norm initial, final = 0.573658 2.67219e-09 Force max component initial, final = 0.422594 9.7045e-10 Final line search alpha, max atom move = 1 9.7045e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3204 | 1.3204 | 1.3204 | 0.0 | 91.23 Neigh | 0.01364 | 0.01364 | 0.01364 | 0.0 | 0.94 Comm | 0.023589 | 0.023589 | 0.023589 | 0.0 | 1.63 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.05 Other | | 0.0889 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953807 -508.48914 -508.48914 145.09749 -422.17906 591.1841 266.28744 -508.48914 0 953900 -508.48939 -508.48939 3.0422 8.7614596 0.78828843 -0.42314797 -508.48939 0 954000 -508.48939 -508.48939 0.23911636 -0.62029489 -0.08655844 1.4242024 -508.48939 0 954100 -508.48939 -508.48939 0.011881384 -2.4843691e-05 0.084643908 -0.048974913 -508.48939 0 954200 -508.48939 -508.48939 0.00024932674 0.00021913088 0.00028758619 0.00024126316 -508.48939 0 954300 -508.48939 -508.48939 -9.3858778e-09 -2.0491886e-08 -4.971525e-09 -2.6942221e-09 -508.48939 0 954370 -508.48939 -508.48939 -9.3385015e-10 -6.3231119e-09 4.6568084e-10 3.0558806e-09 -508.48939 0 Loop time of 1.18492 on 1 procs for 563 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 = -508.489140404 -508.489387254 -508.489387254 Force two-norm initial, final = 0.611781 6.639e-12 Force max component initial, final = 0.466168 4.98764e-12 Final line search alpha, max atom move = 1 4.98764e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0834 | 1.0834 | 1.0834 | 0.0 | 91.43 Neigh | 0.0065701 | 0.0065701 | 0.0065701 | 0.0 | 0.55 Comm | 0.022748 | 0.022748 | 0.022748 | 0.0 | 1.92 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.06 Other | | 0.07143 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 954370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954370 -508.4199 -508.4199 188.38679 -397.52667 623.26596 339.42106 -508.4199 0 954400 -508.42019 -508.42019 -39.309254 -26.189365 -66.308995 -25.429401 -508.42019 0 954500 -508.42021 -508.42021 0.28074859 0.33575726 0.52214116 -0.015652656 -508.42021 0 954600 -508.42021 -508.42021 0.17848647 0.15867942 0.22300682 0.15377319 -508.42021 0 954649 -508.42021 -508.42021 -0.022836436 0.050764739 0.11673177 -0.23600582 -508.42021 0 Loop time of 0.72886 on 1 procs for 279 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 = -508.419897602 -508.420207433 -508.420207433 Force two-norm initial, final = 0.643616 0.000216246 Force max component initial, final = 0.491505 0.000186116 Final line search alpha, max atom move = 1 0.000186116 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66733 | 0.66733 | 0.66733 | 0.0 | 91.56 Neigh | 0.011669 | 0.011669 | 0.011669 | 0.0 | 1.60 Comm | 0.012082 | 0.012082 | 0.012082 | 0.0 | 1.66 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.05 Other | | 0.03736 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954649 -508.33149 -508.33149 239.14952 -322.65368 615.61662 424.4856 -508.33149 0 954700 -508.33193 -508.33193 -18.15203 -28.546324 -23.35208 -2.5576842 -508.33193 0 954800 -508.33195 -508.33195 -5.0348139 -5.5935563 -3.196584 -6.3143014 -508.33195 0 954900 -508.33195 -508.33195 1.5679283 0.75429176 2.4351424 1.5143509 -508.33195 0 955000 -508.33195 -508.33195 -0.2811631 -0.16289448 -0.43643957 -0.24415525 -508.33195 0 955100 -508.33195 -508.33195 -0.018308776 -0.021331015 0.0092988732 -0.042894186 -508.33195 0 955200 -508.33195 -508.33195 -2.7656133e-06 -5.3921657e-05 4.2284797e-06 4.1396338e-05 -508.33195 0 955300 -508.33195 -508.33195 1.297281e-05 1.5664635e-05 1.064438e-05 1.2609414e-05 -508.33195 0 955400 -508.33195 -508.33195 -1.1073656e-06 -1.7172208e-06 -7.0729309e-07 -8.9758304e-07 -508.33195 0 955500 -508.33195 -508.33195 9.2402214e-09 7.8553424e-08 1.679692e-07 -2.1880196e-07 -508.33195 0 955600 -508.33195 -508.33195 -9.3714244e-09 -7.5416503e-09 -1.0298834e-08 -1.0273789e-08 -508.33195 0 955659 -508.33195 -508.33195 -1.1777277e-09 -2.5034374e-09 2.3743133e-09 -3.404059e-09 -508.33195 0 Loop time of 2.4953 on 1 procs for 1010 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 = -508.331494807 -508.331947733 -508.331947733 Force two-norm initial, final = 0.646333 4.18824e-12 Force max component initial, final = 0.485525 2.68479e-12 Final line search alpha, max atom move = 1 2.68479e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2799 | 2.2799 | 2.2799 | 0.0 | 91.37 Neigh | 0.039422 | 0.039422 | 0.039422 | 0.0 | 1.58 Comm | 0.042507 | 0.042507 | 0.042507 | 0.0 | 1.70 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.05 Other | | 0.132 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955659 -508.23791 -508.23791 354.75996 -99.995445 556.48122 607.7941 -508.23791 0 955700 -508.23895 -508.23895 22.761316 42.984079 -2.2939947 27.593865 -508.23895 0 955800 -508.23899 -508.23899 2.621304 2.4100946 1.8350188 3.6187985 -508.23899 0 955900 -508.23899 -508.23899 2.2577477 -0.029442337 2.6383083 4.1643773 -508.23899 0 956000 -508.23899 -508.23899 1.0842626 0.32864984 0.95858818 1.9655498 -508.23899 0 956100 -508.23899 -508.23899 -0.00037981197 0.052639163 -0.065344257 0.011565659 -508.23899 0 956172 -508.23899 -508.23899 0.022396945 0.01716275 0.028829355 0.02119873 -508.23899 0 Loop time of 1.18252 on 1 procs for 513 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 = -508.237913011 -508.238994514 -508.238994514 Force two-norm initial, final = 0.666851 3.13611e-05 Force max component initial, final = 0.479424 2.27422e-05 Final line search alpha, max atom move = 1 2.27422e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0631 | 1.0631 | 1.0631 | 0.0 | 89.90 Neigh | 0.036146 | 0.036146 | 0.036146 | 0.0 | 3.06 Comm | 0.021359 | 0.021359 | 0.021359 | 0.0 | 1.81 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.05 Other | | 0.06122 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 37 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 : 956172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956172 -508.15788 -508.15788 408.25744 99.080042 444.09431 681.59798 -508.15788 0 956200 -508.15932 -508.15932 -45.185418 -31.68597 -56.42444 -47.445843 -508.15932 0 956300 -508.15945 -508.15945 -3.3697161 -3.5055021 -4.8033807 -1.8002654 -508.15945 0 956400 -508.15945 -508.15945 1.954304 2.0335261 -0.47705452 4.3064404 -508.15945 0 956500 -508.15945 -508.15945 0.21059902 0.052108795 0.50080284 0.078885426 -508.15945 0 956600 -508.15945 -508.15945 -0.0057261028 -0.019163889 0.014090134 -0.012104554 -508.15945 0 956700 -508.15945 -508.15945 -1.3911689e-05 -1.0490108e-05 -1.1793302e-05 -1.9451658e-05 -508.15945 0 956800 -508.15945 -508.15945 2.3873916e-07 1.9886682e-07 2.1696905e-07 3.003816e-07 -508.15945 0 956845 -508.15945 -508.15945 2.8730725e-09 5.2448504e-10 8.976028e-09 -8.8129556e-10 -508.15945 0 Loop time of 1.93404 on 1 procs for 673 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 = -508.15788214 -508.159452032 -508.159452032 Force two-norm initial, final = 0.664921 9.43983e-12 Force max component initial, final = 0.53777 7.08353e-12 Final line search alpha, max atom move = 1 7.08353e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7501 | 1.7501 | 1.7501 | 0.0 | 90.49 Neigh | 0.035821 | 0.035821 | 0.035821 | 0.0 | 1.85 Comm | 0.030137 | 0.030137 | 0.030137 | 0.0 | 1.56 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.04 Other | | 0.117 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956845 -508.09998 -508.09998 240.2229 -20.709277 288.54829 452.82968 -508.09998 0 956900 -508.10073 -508.10073 1.5836232 -37.266902 20.179042 21.838729 -508.10073 0 957000 -508.10074 -508.10074 0.19419613 0.02638001 0.73235181 -0.17614343 -508.10074 0 957100 -508.10074 -508.10074 -0.021015342 -0.058265451 -0.031666516 0.026885942 -508.10074 0 957200 -508.10074 -508.10074 -0.1600478 -0.13833037 -0.17045506 -0.17135796 -508.10074 0 957300 -508.10074 -508.10074 -1.5699022e-05 -0.000796499 -0.00066475902 0.001414161 -508.10074 0 957388 -508.10074 -508.10074 -8.9821773e-09 1.3645091e-07 -1.1191468e-07 -5.1482765e-08 -508.10074 0 Loop time of 1.29548 on 1 procs for 543 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 = -508.099976977 -508.100743979 -508.100743979 Force two-norm initial, final = 0.437328 2.6703e-10 Force max component initial, final = 0.357382 1.07713e-10 Final line search alpha, max atom move = 1 1.07713e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1569 | 1.1569 | 1.1569 | 0.0 | 89.30 Neigh | 0.035989 | 0.035989 | 0.035989 | 0.0 | 2.78 Comm | 0.025781 | 0.025781 | 0.025781 | 0.0 | 1.99 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.05 Other | | 0.07602 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 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 : 957388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957388 -508.06158 -508.06158 59.458178 -147.3459 139.63702 186.08342 -508.06158 0 957400 -508.0617 -508.0617 11.274277 10.145938 12.471074 11.205818 -508.0617 0 957500 -508.06173 -508.06173 3.3717517 3.3335485 3.749869 3.0318375 -508.06173 0 957600 -508.06173 -508.06173 1.39931 -0.98777765 3.6799687 1.505739 -508.06173 0 957700 -508.06173 -508.06173 -0.56494822 -0.99941453 0.083069356 -0.77849949 -508.06173 0 957800 -508.06173 -508.06173 0.09329576 0.25685068 0.10160582 -0.078569221 -508.06173 0 957900 -508.06173 -508.06173 0.0022869869 -0.0054647985 0.0022206457 0.010105114 -508.06173 0 957913 -508.06173 -508.06173 -0.00020944961 -0.0016258656 0.00063939991 0.00035811691 -508.06173 0 Loop time of 1.35264 on 1 procs for 525 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 = -508.061581317 -508.061734961 -508.061734961 Force two-norm initial, final = 0.222182 1.65907e-06 Force max component initial, final = 0.146889 1.28357e-06 Final line search alpha, max atom move = 1 1.28357e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2409 | 1.2409 | 1.2409 | 0.0 | 91.74 Neigh | 0.010575 | 0.010575 | 0.010575 | 0.0 | 0.78 Comm | 0.023202 | 0.023202 | 0.023202 | 0.0 | 1.72 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.05 Other | | 0.07719 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 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 : 957913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957913 -508.04206 -508.04206 -28.237958 -90.060298 18.758834 -13.41241 -508.04206 0 958000 -508.04207 -508.04207 0.10603772 -1.9420209 3.3451062 -1.0849721 -508.04207 0 958100 -508.04207 -508.04207 -0.029648667 -0.013829347 -0.09199471 0.016878057 -508.04207 0 958200 -508.04207 -508.04207 -0.0010576062 -0.0016193476 -0.0054560312 0.0039025602 -508.04207 0 958300 -508.04207 -508.04207 -0.00013628046 -0.00010678794 -0.00022573028 -7.6323156e-05 -508.04207 0 958400 -508.04207 -508.04207 -4.4487909e-07 -4.571077e-07 -5.6180724e-07 -3.1572233e-07 -508.04207 0 958495 -508.04207 -508.04207 -4.0416693e-09 -5.1530141e-09 -6.257824e-09 -7.1416986e-10 -508.04207 0 Loop time of 1.43739 on 1 procs for 582 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 = -508.042057849 -508.042073622 -508.042073622 Force two-norm initial, final = 0.075004 7.56418e-12 Force max component initial, final = 0.0710953 4.93983e-12 Final line search alpha, max atom move = 1 4.93983e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3226 | 1.3226 | 1.3226 | 0.0 | 92.02 Neigh | 0.0018909 | 0.0018909 | 0.0018909 | 0.0 | 0.13 Comm | 0.025028 | 0.025028 | 0.025028 | 0.0 | 1.74 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.05 Other | | 0.08697 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 958495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958495 -508.04265 -508.04265 -106.34069 -39.763002 -102.16415 -177.09493 -508.04265 0 958500 -508.0428 -508.0428 -67.729519 1.3299197 -63.208485 -141.30999 -508.0428 0 958600 -508.04287 -508.04287 -1.4371215 -1.7922962 -1.0287382 -1.4903302 -508.04287 0 958700 -508.04287 -508.04287 -0.029938774 0.1329151 0.0023013959 -0.22503282 -508.04287 0 958800 -508.04287 -508.04287 -0.058095203 -0.095804054 -0.068181188 -0.010300366 -508.04287 0 958900 -508.04287 -508.04287 0.00013844595 0.00018338481 0.00021537838 1.6574678e-05 -508.04287 0 959000 -508.04287 -508.04287 4.2369819e-07 2.6380746e-07 3.960098e-06 -2.9528108e-06 -508.04287 0 959100 -508.04287 -508.04287 9.5096721e-08 6.9358633e-08 1.8415511e-07 3.1776425e-08 -508.04287 0 959200 -508.04287 -508.04287 5.6936191e-08 6.6925927e-08 5.1418408e-08 5.2464238e-08 -508.04287 0 959218 -508.04287 -508.04287 1.2183168e-08 4.3485706e-09 1.6399844e-08 1.5801089e-08 -508.04287 0 Loop time of 2.06111 on 1 procs for 723 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 = -508.042648934 -508.042871155 -508.042871155 Force two-norm initial, final = 0.17494 1.86773e-11 Force max component initial, final = 0.139799 1.29448e-11 Final line search alpha, max atom move = 1 1.29448e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.847 | 1.847 | 1.847 | 0.0 | 89.61 Neigh | 0.020504 | 0.020504 | 0.020504 | 0.0 | 0.99 Comm | 0.048052 | 0.048052 | 0.048052 | 0.0 | 2.33 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.04 Other | | 0.1444 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959218 -508.06572 -508.06572 -235.57729 -124.66318 -247.81237 -334.25634 -508.06572 0 959300 -508.06652 -508.06652 -11.914099 -38.180349 -3.9036986 6.3417512 -508.06652 0 959400 -508.06653 -508.06653 -0.78840072 -3.8646766 0.98517951 0.51429495 -508.06653 0 959500 -508.06653 -508.06653 -0.96287465 -0.30663723 -1.6361566 -0.94583014 -508.06653 0 959600 -508.06653 -508.06653 0.0021081711 -0.053575969 0.041462277 0.018438205 -508.06653 0 959700 -508.06653 -508.06653 -0.00040056073 0.00076456161 -0.00038120221 -0.0015850416 -508.06653 0 959800 -508.06653 -508.06653 9.2561333e-07 -3.0542537e-06 -7.7255616e-07 6.6036499e-06 -508.06653 0 959900 -508.06653 -508.06653 8.7265264e-08 9.0008572e-08 9.5584199e-08 7.620302e-08 -508.06653 0 959932 -508.06653 -508.06653 1.4093684e-10 -6.0940621e-09 -5.0698822e-09 1.1586755e-08 -508.06653 0 Loop time of 2.7299 on 1 procs for 714 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 = -508.065722322 -508.066529186 -508.066529186 Force two-norm initial, final = 0.360858 1.51818e-11 Force max component initial, final = 0.263834 9.14491e-12 Final line search alpha, max atom move = 1 9.14491e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4311 | 2.4311 | 2.4311 | 0.0 | 89.05 Neigh | 0.076352 | 0.076352 | 0.076352 | 0.0 | 2.80 Comm | 0.034503 | 0.034503 | 0.034503 | 0.0 | 1.26 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.014127 | 0.014127 | 0.014127 | 0.0 | 0.52 Other | | 0.1737 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37526 ave 37526 max 37526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37526 Ave neighs/atom = 323.5 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 : 959932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959932 -508.11201 -508.11201 -267.05503 -54.165269 -386.30975 -360.69006 -508.11201 0 960000 -508.11304 -508.11304 2.1483232 4.8465495 5.2857473 -3.6873273 -508.11304 0 960100 -508.11306 -508.11306 -0.28811676 1.4262718 3.5539039 -5.8445259 -508.11306 0 960200 -508.11306 -508.11306 2.9991556 2.6744842 4.4311508 1.8918318 -508.11306 0 960300 -508.11306 -508.11306 -1.1105682 -1.1565582 -0.61355502 -1.5615915 -508.11306 0 960400 -508.11306 -508.11306 -0.38208923 -0.32111588 -0.63850657 -0.18664524 -508.11306 0 960500 -508.11306 -508.11306 -0.04447018 -0.080658805 -0.11324744 0.060495707 -508.11306 0 960600 -508.11306 -508.11306 -0.0096584741 -0.04173145 -0.030640478 0.043396506 -508.11306 0 960700 -508.11306 -508.11306 -0.0058272516 4.8272185e-05 -0.0040318046 -0.013498223 -508.11306 0 960800 -508.11306 -508.11306 -9.65089e-08 -9.1246166e-08 -8.541228e-08 -1.1286825e-07 -508.11306 0 960858 -508.11306 -508.11306 7.3912001e-09 4.0919573e-09 1.1259538e-08 6.8221054e-09 -508.11306 0 Loop time of 2.73486 on 1 procs for 926 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 = -508.112008101 -508.113063403 -508.113063403 Force two-norm initial, final = 0.44033 2.01747e-11 Force max component initial, final = 0.304851 8.88389e-12 Final line search alpha, max atom move = 1 8.88389e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.417 | 2.417 | 2.417 | 0.0 | 88.38 Neigh | 0.11393 | 0.11393 | 0.11393 | 0.0 | 4.17 Comm | 0.070461 | 0.070461 | 0.070461 | 0.0 | 2.58 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.04 Other | | 0.132 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37518 ave 37518 max 37518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37518 Ave neighs/atom = 323.431 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 : 960858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960858 -508.17059 -508.17059 -80.839361 311.11378 -486.17075 -67.461122 -508.17059 0 960900 -508.1709 -508.1709 4.4030271 9.6181919 5.361215 -1.7703256 -508.1709 0 961000 -508.1709 -508.1709 4.9045289 0.5448327 8.7783388 5.3904153 -508.1709 0 961100 -508.17091 -508.17091 -4.4098038 -4.5662364 -5.0727028 -3.5904723 -508.17091 0 961200 -508.17091 -508.17091 -1.8932333 -2.0044851 -2.1044581 -1.5707568 -508.17091 0 961300 -508.17091 -508.17091 -0.0029194953 -1.160287 1.7170973 -0.56556873 -508.17091 0 961400 -508.17091 -508.17091 -0.3148956 -0.89783474 -0.23880796 0.19195589 -508.17091 0 961500 -508.17091 -508.17091 0.31675632 0.31979455 0.20783793 0.42263649 -508.17091 0 961600 -508.17091 -508.17091 0.024073147 -0.1128846 0.14764435 0.037459691 -508.17091 0 961700 -508.17091 -508.17091 0.00071963049 0.00061399202 0.0012233679 0.00032153159 -508.17091 0 961800 -508.17091 -508.17091 -1.1822278e-07 -6.8156533e-07 5.6103633e-07 -2.3413935e-07 -508.17091 0 961900 -508.17091 -508.17091 4.2803646e-09 5.8500975e-09 3.2731839e-09 3.7178122e-09 -508.17091 0 961906 -508.17091 -508.17091 5.0357059e-09 6.2844985e-10 -1.0528995e-08 2.5007663e-08 -508.17091 0 Loop time of 2.77342 on 1 procs for 1048 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 = -508.170589003 -508.170909251 -508.170909251 Force two-norm initial, final = 0.464974 2.15448e-11 Force max component initial, final = 0.38356 1.97287e-11 Final line search alpha, max atom move = 1 1.97287e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.534 | 2.534 | 2.534 | 0.0 | 91.37 Neigh | 0.0094762 | 0.0094762 | 0.0094762 | 0.0 | 0.34 Comm | 0.045878 | 0.045878 | 0.045878 | 0.0 | 1.65 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.05 Other | | 0.1825 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37278 ave 37278 max 37278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37278 Ave neighs/atom = 321.362 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961906 -508.22392 -508.22392 74.66598 568.81734 -538.68534 193.86594 -508.22392 0 962000 -508.22413 -508.22413 -0.38638592 -0.37274081 -1.2040169 0.41759996 -508.22413 0 962100 -508.22413 -508.22413 1.6064594 1.624214 2.2191608 0.97600344 -508.22413 0 962200 -508.22413 -508.22413 -0.47071318 -0.6093967 -0.42453391 -0.37820892 -508.22413 0 962300 -508.22413 -508.22413 -0.65091569 -0.7918544 -0.46615963 -0.69473304 -508.22413 0 962400 -508.22413 -508.22413 -0.0040670008 0.0486845 0.0059416179 -0.066827121 -508.22413 0 962500 -508.22413 -508.22413 0.0018204949 0.0016052669 0.0011946463 0.0026615716 -508.22413 0 962600 -508.22413 -508.22413 -0.0022323058 -0.0023925199 -0.0022298976 -0.0020744999 -508.22413 0 962700 -508.22413 -508.22413 6.075497e-07 5.509932e-07 6.3663313e-07 6.3502277e-07 -508.22413 0 962724 -508.22413 -508.22413 -5.8728193e-08 -2.1647497e-07 4.2652877e-07 -3.8623839e-07 -508.22413 0 Loop time of 2.8275 on 1 procs for 818 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 = -508.223921633 -508.224129914 -508.224129914 Force two-norm initial, final = 0.637383 4.87687e-10 Force max component initial, final = 0.448731 3.36603e-10 Final line search alpha, max atom move = 1 3.36603e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5006 | 2.5006 | 2.5006 | 0.0 | 88.44 Neigh | 0.048464 | 0.048464 | 0.048464 | 0.0 | 1.71 Comm | 0.10368 | 0.10368 | 0.10368 | 0.0 | 3.67 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.04 Other | | 0.1734 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962724 -508.26292 -508.26292 114.51601 637.45716 -554.3551 260.44597 -508.26292 0 962800 -508.26317 -508.26317 -4.0659832 15.308793 -3.0444747 -24.462268 -508.26317 0 962900 -508.26318 -508.26318 -1.2571396 -4.8456662 -1.004636 2.0788835 -508.26318 0 963000 -508.26318 -508.26318 0.74718304 0.93425432 0.643203 0.6640918 -508.26318 0 963100 -508.26318 -508.26318 -0.1764265 -0.2290002 -0.17639374 -0.12388557 -508.26318 0 963200 -508.26318 -508.26318 -0.00029967975 -0.0022603548 0.0025241017 -0.0011627861 -508.26318 0 963296 -508.26318 -508.26318 -5.0441846e-06 -2.4460574e-06 -4.0795656e-06 -8.6069309e-06 -508.26318 0 Loop time of 1.54196 on 1 procs for 572 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.262915758 -508.263180931 -508.263180931 Force two-norm initial, final = 0.69785 1.13887e-08 Force max component initial, final = 0.502911 6.79014e-09 Final line search alpha, max atom move = 1 6.79014e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3287 | 1.3287 | 1.3287 | 0.0 | 86.17 Neigh | 0.059623 | 0.059623 | 0.059623 | 0.0 | 3.87 Comm | 0.038151 | 0.038151 | 0.038151 | 0.0 | 2.47 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.05 Other | | 0.1146 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37222 ave 37222 max 37222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37222 Ave neighs/atom = 320.879 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963296 -508.28322 -508.28322 75.861604 612.76782 -554.94848 169.76548 -508.28322 0 963300 -508.28337 -508.28337 107.16407 45.995974 147.47768 128.01857 -508.28337 0 963400 -508.28342 -508.28342 -0.18660843 -0.42262931 1.9797893 -2.1169853 -508.28342 0 963500 -508.28343 -508.28343 1.3374024 1.7887478 1.0592866 1.1641729 -508.28343 0 963600 -508.28343 -508.28343 -0.67057424 -0.89734412 -0.32543145 -0.78894715 -508.28343 0 963700 -508.28343 -508.28343 0.048208662 0.038622069 -0.33342749 0.43943141 -508.28343 0 963800 -508.28343 -508.28343 0.00010910029 -0.0011973462 -0.012897084 0.014421731 -508.28343 0 963900 -508.28343 -508.28343 0.00047337656 0.00070125861 -4.9762995e-06 0.00072384736 -508.28343 0 964000 -508.28343 -508.28343 -4.0055625e-06 -1.0490416e-05 6.4198375e-05 -6.5724647e-05 -508.28343 0 964100 -508.28343 -508.28343 -4.7705958e-09 -1.1958086e-08 -3.5808222e-09 1.227121e-09 -508.28343 0 964193 -508.28343 -508.28343 2.7922544e-10 -5.7891165e-10 -6.2987521e-10 2.0464632e-09 -508.28343 0 Loop time of 2.27155 on 1 procs for 897 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 = -508.283219856 -508.28342663 -508.28342663 Force two-norm initial, final = 0.666143 2.67688e-12 Force max component initial, final = 0.483482 1.61466e-12 Final line search alpha, max atom move = 1 1.61466e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0455 | 2.0455 | 2.0455 | 0.0 | 90.05 Neigh | 0.025364 | 0.025364 | 0.025364 | 0.0 | 1.12 Comm | 0.044086 | 0.044086 | 0.044086 | 0.0 | 1.94 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.05 Other | | 0.1553 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 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 : 964193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964193 -508.28217 -508.28217 -3.554392 551.52127 -557.14179 -5.0426482 -508.28217 0 964200 -508.28231 -508.28231 1.2214833 2.8679313 -1.9228005 2.7193191 -508.28231 0 964300 -508.28233 -508.28233 -8.1922467 -11.265587 -7.8929551 -5.4181986 -508.28233 0 964400 -508.28233 -508.28233 0.045290195 -1.136677 0.89640509 0.37614251 -508.28233 0 964500 -508.28233 -508.28233 0.46502561 -0.20994766 2.4347783 -0.82975378 -508.28233 0 964600 -508.28233 -508.28233 0.09467972 0.3363019 0.25363573 -0.30589847 -508.28233 0 964700 -508.28233 -508.28233 0.035563317 -0.13329439 0.16990359 0.070080753 -508.28233 0 964800 -508.28233 -508.28233 0.075669596 -0.040348099 0.029762681 0.23759421 -508.28233 0 964900 -508.28233 -508.28233 -0.0031808908 0.13444972 -0.13844358 -0.0055488096 -508.28233 0 965000 -508.28233 -508.28233 -9.121454e-05 -7.7353576e-05 -7.4661441e-05 -0.0001216286 -508.28233 0 965100 -508.28233 -508.28233 -8.3407371e-08 -4.0453308e-07 8.1942536e-07 -6.6511439e-07 -508.28233 0 965193 -508.28233 -508.28233 2.6085014e-09 1.0622575e-08 4.6685997e-09 -7.4656701e-09 -508.28233 0 Loop time of 2.75416 on 1 procs for 1000 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 = -508.282170759 -508.282331576 -508.282331576 Force two-norm initial, final = 0.618721 1.35125e-11 Force max component initial, final = 0.439622 8.37951e-12 Final line search alpha, max atom move = 1 8.37951e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.519 | 2.519 | 2.519 | 0.0 | 91.46 Neigh | 0.01414 | 0.01414 | 0.01414 | 0.0 | 0.51 Comm | 0.053569 | 0.053569 | 0.053569 | 0.0 | 1.95 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.05 Other | | 0.1659 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37198 Ave neighs/atom = 320.672 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965193 -508.2577 -508.2577 -53.932375 495.08426 -558.19178 -98.6896 -508.2577 0 965200 -508.25785 -508.25785 -10.789357 -20.939034 32.858768 -44.287804 -508.25785 0 965300 -508.25786 -508.25786 -1.7203235 -3.9838795 -1.9051984 0.72810753 -508.25786 0 965400 -508.25786 -508.25786 -0.054642422 0.30858872 -0.54296769 0.070451706 -508.25786 0 965499 -508.25786 -508.25786 -0.018123465 -0.021559707 -0.021187776 -0.011622911 -508.25786 0 Loop time of 0.83875 on 1 procs for 306 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 = -508.257701618 -508.257857371 -508.257857371 Force two-norm initial, final = 0.594729 2.60046e-05 Force max component initial, final = 0.440449 1.70068e-05 Final line search alpha, max atom move = 1 1.70068e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75415 | 0.75415 | 0.75415 | 0.0 | 89.91 Neigh | 0.0072341 | 0.0072341 | 0.0072341 | 0.0 | 0.86 Comm | 0.021964 | 0.021964 | 0.021964 | 0.0 | 2.62 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.01 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.05 Other | | 0.05493 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37062 ave 37062 max 37062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37062 Ave neighs/atom = 319.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965499 -508.20787 -508.20787 -53.184065 413.97022 -550.58074 -22.941672 -508.20787 0 965500 -508.20796 -508.20796 87.701975 119.13409 68.526182 75.445653 -508.20796 0 965600 -508.20813 -508.20813 0.17452959 -1.0264857 -1.7359826 3.286057 -508.20813 0 965700 -508.20813 -508.20813 2.1117177 3.2988147 1.1117533 1.924585 -508.20813 0 965800 -508.20813 -508.20813 0.6276798 0.79892725 0.87313734 0.21097481 -508.20813 0 965900 -508.20813 -508.20813 0.021966462 0.076178798 -0.02488011 0.014600698 -508.20813 0 966000 -508.20813 -508.20813 2.1581525e-05 4.9375909e-05 1.3634097e-05 1.7345693e-06 -508.20813 0 966100 -508.20813 -508.20813 1.2505376e-08 1.7561629e-06 -1.6948304e-06 -2.3816316e-08 -508.20813 0 966200 -508.20813 -508.20813 -1.0516402e-08 -2.5609641e-08 -1.3568203e-08 7.6286377e-09 -508.20813 0 966251 -508.20813 -508.20813 -2.3014506e-09 2.2789423e-09 8.3771518e-10 -1.0021009e-08 -508.20813 0 Loop time of 1.894 on 1 procs for 752 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 = -508.207865881 -508.208133313 -508.208133313 Force two-norm initial, final = 0.54874 9.00201e-12 Force max component initial, final = 0.434428 7.90673e-12 Final line search alpha, max atom move = 1 7.90673e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7122 | 1.7122 | 1.7122 | 0.0 | 90.40 Neigh | 0.0032346 | 0.0032346 | 0.0032346 | 0.0 | 0.17 Comm | 0.036516 | 0.036516 | 0.036516 | 0.0 | 1.93 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.05 Other | | 0.1409 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37046 ave 37046 max 37046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37046 Ave neighs/atom = 319.362 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966251 -508.13154 -508.13154 -47.505836 251.72579 -534.06469 139.8214 -508.13154 0 966300 -508.13206 -508.13206 11.581305 10.745143 11.62041 12.378362 -508.13206 0 966400 -508.13206 -508.13206 0.45426187 1.5836463 -1.0315475 0.81068673 -508.13206 0 966500 -508.13206 -508.13206 2.4667995 2.8986289 2.6460443 1.8557252 -508.13206 0 966600 -508.13206 -508.13206 0.16635659 0.38583742 0.36959024 -0.25635789 -508.13206 0 966700 -508.13206 -508.13206 0.016296865 0.0062813787 0.014310733 0.028298482 -508.13206 0 966800 -508.13206 -508.13206 0.0032693251 -0.0037777035 0.011544355 0.0020413235 -508.13206 0 966900 -508.13206 -508.13206 -3.6008367e-06 4.9812449e-06 7.6356484e-06 -2.3419403e-05 -508.13206 0 967000 -508.13206 -508.13206 2.2289266e-07 -8.0150739e-06 7.0101769e-06 1.673575e-06 -508.13206 0 967100 -508.13206 -508.13206 -4.6441529e-10 9.2582645e-10 6.6447913e-10 -2.9835514e-09 -508.13206 0 967120 -508.13206 -508.13206 6.0050088e-09 3.8735037e-09 5.8231255e-09 8.3183973e-09 -508.13206 0 Loop time of 2.03721 on 1 procs for 869 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 = -508.131544319 -508.132059887 -508.132059887 Force two-norm initial, final = 0.491894 9.03419e-12 Force max component initial, final = 0.421388 6.56284e-12 Final line search alpha, max atom move = 1 6.56284e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8552 | 1.8552 | 1.8552 | 0.0 | 91.06 Neigh | 0.020889 | 0.020889 | 0.020889 | 0.0 | 1.03 Comm | 0.038629 | 0.038629 | 0.038629 | 0.0 | 1.90 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.05 Other | | 0.1212 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37078 ave 37078 max 37078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37078 Ave neighs/atom = 319.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967120 -508.02869 -508.02869 -45.485691 30.79562 -500.33912 333.08642 -508.02869 0 967200 -508.02959 -508.02959 17.885769 19.591193 12.489721 21.576393 -508.02959 0 967300 -508.0296 -508.0296 -1.5179695 0.53366648 2.0304904 -7.1180653 -508.0296 0 967400 -508.0296 -508.0296 2.2905772 3.0316458 1.8581342 1.9819517 -508.0296 0 967500 -508.02961 -508.02961 0.0016214345 0.0075279207 -0.0057162201 0.0030526029 -508.02961 0 967600 -508.02961 -508.02961 0.0058296048 -0.002526152 0.0061858788 0.013829088 -508.02961 0 967700 -508.02961 -508.02961 6.2505905e-06 -5.5950901e-06 4.8115209e-06 1.9535341e-05 -508.02961 0 967800 -508.02961 -508.02961 3.9777742e-07 -1.4372044e-07 1.4837155e-06 -1.4666282e-07 -508.02961 0 967900 -508.02961 -508.02961 2.635734e-08 6.0787474e-08 3.8911969e-08 -2.0627424e-08 -508.02961 0 967933 -508.02961 -508.02961 6.989738e-09 1.9805712e-08 1.7113591e-08 -1.5950089e-08 -508.02961 0 Loop time of 1.9397 on 1 procs for 813 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 = -508.02869014 -508.029605238 -508.029605238 Force two-norm initial, final = 0.497667 2.4407e-11 Force max component initial, final = 0.394777 1.56266e-11 Final line search alpha, max atom move = 1 1.56266e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6986 | 1.6986 | 1.6986 | 0.0 | 87.57 Neigh | 0.053152 | 0.053152 | 0.053152 | 0.0 | 2.74 Comm | 0.042757 | 0.042757 | 0.042757 | 0.0 | 2.20 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.05 Other | | 0.1439 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37118 ave 37118 max 37118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37118 Ave neighs/atom = 319.983 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967933 -507.90166 -507.90166 5.5551249 -152.39259 -423.27629 592.33425 -507.90166 0 968000 -507.90351 -507.90351 48.052879 15.398001 -8.4646406 137.22528 -507.90351 0 968100 -507.90354 -507.90354 -2.113296 -0.043215393 -1.2187623 -5.0779104 -507.90354 0 968200 -507.90354 -507.90354 -0.17584892 -0.03124174 -0.69336038 0.19705535 -507.90354 0 968300 -507.90354 -507.90354 0.096676833 0.14498337 0.14256985 0.0024772774 -507.90354 0 968400 -507.90354 -507.90354 -0.001088313 -9.7087049e-05 -0.00015706456 -0.0030107874 -507.90354 0 968500 -507.90354 -507.90354 4.4770244e-07 2.1633148e-06 -8.2995016e-07 9.7426857e-09 -507.90354 0 968600 -507.90354 -507.90354 -3.8520622e-08 -2.7989234e-08 9.4623467e-09 -9.7034978e-08 -507.90354 0 968696 -507.90354 -507.90354 -1.1707731e-08 -5.2826431e-09 -1.6010324e-08 -1.3830226e-08 -507.90354 0 Loop time of 2.31261 on 1 procs for 763 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 = -507.901661243 -507.903542307 -507.903542307 Force two-norm initial, final = 0.620187 1.94805e-11 Force max component initial, final = 0.467369 1.26353e-11 Final line search alpha, max atom move = 1 1.26353e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0685 | 2.0685 | 2.0685 | 0.0 | 89.44 Neigh | 0.036791 | 0.036791 | 0.036791 | 0.0 | 1.59 Comm | 0.039459 | 0.039459 | 0.039459 | 0.0 | 1.71 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.05 Other | | 0.1666 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968696 -507.75935 -507.75935 162.85212 -199.50925 -283.00599 971.0716 -507.75935 0 968700 -507.76248 -507.76248 107.88484 -190.29059 -91.037419 604.98253 -507.76248 0 968800 -507.76397 -507.76397 -8.7424006 -26.886466 -12.867493 13.526756 -507.76397 0 968900 -507.76399 -507.76399 -4.4780656 -9.7490405 -4.8346011 1.1494446 -507.76399 0 969000 -507.76399 -507.76399 0.4901084 3.6235078 -2.0463896 -0.10679305 -507.76399 0 969100 -507.76399 -507.76399 0.26872206 0.44864492 0.024592367 0.3329289 -507.76399 0 969200 -507.76399 -507.76399 -0.014124108 -0.002963387 -0.027826276 -0.011582662 -507.76399 0 969217 -507.76399 -507.76399 0.0033315877 0.0028668366 0.0039906643 0.0031372624 -507.76399 0 Loop time of 1.16904 on 1 procs for 521 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.75935129 -507.763990838 -507.763990838 Force two-norm initial, final = 0.863412 4.61311e-06 Force max component initial, final = 0.766266 3.15004e-06 Final line search alpha, max atom move = 1 3.15004e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98402 | 0.98402 | 0.98402 | 0.0 | 84.17 Neigh | 0.092798 | 0.092798 | 0.092798 | 0.0 | 7.94 Comm | 0.026348 | 0.026348 | 0.026348 | 0.0 | 2.25 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.05 Other | | 0.06511 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 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 : 969217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969217 -507.61993 -507.61993 288.0289 -241.70708 -161.19583 1266.9896 -507.61993 0 969300 -507.62781 -507.62781 -17.261818 -26.754625 -18.977396 -6.0534317 -507.62781 0 969400 -507.62785 -507.62785 -2.2484065 -3.4139554 0.26496573 -3.5962299 -507.62785 0 969500 -507.62785 -507.62785 0.31865647 1.9164127 -0.0010514367 -0.9593918 -507.62785 0 969600 -507.62785 -507.62785 0.55170881 1.3709844 -1.086823 1.370965 -507.62785 0 969700 -507.62785 -507.62785 0.012553794 0.020175018 0.0099516266 0.0075347379 -507.62785 0 969800 -507.62785 -507.62785 -0.00083888471 -0.0010745865 -0.00039008349 -0.0010519842 -507.62785 0 969900 -507.62785 -507.62785 2.2586773e-05 2.8463976e-05 -6.8232209e-06 4.6119562e-05 -507.62785 0 970000 -507.62785 -507.62785 -3.1001845e-07 -3.0778438e-07 -2.6340829e-07 -3.5886267e-07 -507.62785 0 970026 -507.62785 -507.62785 -1.0823027e-07 -1.1696898e-07 -8.9774346e-08 -1.1794749e-07 -507.62785 0 Loop time of 2.05012 on 1 procs for 809 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 = -507.619934282 -507.627852613 -507.627852613 Force two-norm initial, final = 1.08886 1.51716e-10 Force max component initial, final = 1.00006 9.30906e-11 Final line search alpha, max atom move = 1 9.30906e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8135 | 1.8135 | 1.8135 | 0.0 | 88.46 Neigh | 0.04727 | 0.04727 | 0.04727 | 0.0 | 2.31 Comm | 0.034891 | 0.034891 | 0.034891 | 0.0 | 1.70 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.05 Other | | 0.1533 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 63 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970026 -507.49523 -507.49523 193.51463 -418.24574 -157.85685 1156.6465 -507.49523 0 970100 -507.50214 -507.50214 11.538638 -18.581111 47.292233 5.9047916 -507.50214 0 970200 -507.50216 -507.50216 -3.2305081 -4.4140513 -2.2180417 -3.0594313 -507.50216 0 970300 -507.50216 -507.50216 -1.2196668 0.18387916 -1.2260915 -2.616788 -507.50216 0 970400 -507.50216 -507.50216 0.1939821 0.5437358 0.36756877 -0.32935828 -507.50216 0 970500 -507.50216 -507.50216 0.061347031 0.16889033 -0.016639892 0.031790652 -507.50216 0 970600 -507.50216 -507.50216 0.012256461 -0.024137854 0.040595219 0.020312017 -507.50216 0 970700 -507.50216 -507.50216 0.0079993513 0.0094277475 0.001000027 0.013570279 -507.50216 0 970800 -507.50216 -507.50216 9.9862183e-06 7.4205951e-06 9.3152027e-06 1.3222857e-05 -507.50216 0 970880 -507.50216 -507.50216 -1.8652465e-07 -1.3451206e-07 6.770711e-08 -4.9276899e-07 -507.50216 0 Loop time of 1.87625 on 1 procs for 854 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 = -507.495226761 -507.50216342 -507.50216342 Force two-norm initial, final = 1.03796 4.08985e-10 Force max component initial, final = 0.913391 3.89106e-10 Final line search alpha, max atom move = 1 3.89106e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6889 | 1.6889 | 1.6889 | 0.0 | 90.02 Neigh | 0.035333 | 0.035333 | 0.035333 | 0.0 | 1.88 Comm | 0.036798 | 0.036798 | 0.036798 | 0.0 | 1.96 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.06 Other | | 0.114 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970880 -507.50812 -507.50812 19.432154 -5.6259721 86.1546 -22.232166 -507.50812 0 970900 -507.50813 -507.50813 -0.46960596 -0.32584348 -0.65380788 -0.4291665 -507.50813 0 971000 -507.50813 -507.50813 0.11032627 0.087458249 0.13419789 0.10932266 -507.50813 0 971100 -507.50813 -507.50813 -0.0010284689 -0.00089965878 -0.0010817939 -0.0011039542 -507.50813 0 971200 -507.50813 -507.50813 6.1153804e-05 6.3425385e-05 3.0710713e-05 8.9325314e-05 -507.50813 0 971300 -507.50813 -507.50813 4.6064035e-09 1.3679745e-08 -2.2379904e-08 2.2519369e-08 -507.50813 0 971400 -507.50813 -507.50813 -1.7982175e-08 -3.8220139e-08 3.982711e-09 -1.9709098e-08 -507.50813 0 971431 -507.50813 -507.50813 3.280539e-09 -3.1734531e-10 3.4106353e-09 6.7483271e-09 -507.50813 0 Loop time of 1.33139 on 1 procs for 551 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.508122342 -507.508127049 -507.508127049 Force two-norm initial, final = 0.0709117 6.31797e-12 Force max component initial, final = 0.0680648 5.33148e-12 Final line search alpha, max atom move = 1 5.33148e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2445 | 1.2445 | 1.2445 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021096 | 0.021096 | 0.021096 | 0.0 | 1.58 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.04 Other | | 0.06507 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 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 : 971431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971431 -507.38819 -507.38819 92.485399 -544.93051 -136.88095 959.26766 -507.38819 0 971500 -507.39334 -507.39334 -6.3225929 -17.156453 2.0281809 -3.8395066 -507.39334 0 971600 -507.39338 -507.39338 -5.4262026 -4.0823305 -6.8477762 -5.3485011 -507.39338 0 971700 -507.39338 -507.39338 -0.0078118092 -0.076404774 0.032333496 0.020635851 -507.39338 0 971800 -507.39338 -507.39338 -0.00088968135 -0.050142115 0.041267579 0.0062054916 -507.39338 0 971900 -507.39338 -507.39338 8.8506117e-06 3.0043174e-05 -8.8542452e-06 5.3629061e-06 -507.39338 0 971933 -507.39338 -507.39338 -5.8818589e-05 -8.8098532e-05 -3.377499e-05 -5.4582246e-05 -507.39338 0 Loop time of 1.58851 on 1 procs for 502 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 = -507.388188063 -507.393379448 -507.393379448 Force two-norm initial, final = 0.928647 8.71712e-08 Force max component initial, final = 0.757853 6.96391e-08 Final line search alpha, max atom move = 1 6.96391e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4247 | 1.4247 | 1.4247 | 0.0 | 89.69 Neigh | 0.064145 | 0.064145 | 0.064145 | 0.0 | 4.04 Comm | 0.035429 | 0.035429 | 0.035429 | 0.0 | 2.23 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.04 Other | | 0.06346 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 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 : 971933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971933 -507.28586 -507.28586 4.0350057 -627.87469 -120.31829 760.298 -507.28586 0 972000 -507.28946 -507.28946 -41.296115 -18.900163 -73.286713 -31.701469 -507.28946 0 972100 -507.28953 -507.28953 4.3489342 1.3919136 2.0072007 9.6476884 -507.28953 0 972200 -507.28953 -507.28953 0.4857149 0.15290568 0.71481818 0.58942082 -507.28953 0 972300 -507.28953 -507.28953 -0.25959193 0.028891162 -0.49192555 -0.31574141 -507.28953 0 972400 -507.28953 -507.28953 -0.00066439666 0.00017634499 -0.00041206499 -0.00175747 -507.28953 0 972500 -507.28953 -507.28953 -4.2119106e-05 -0.00046106395 7.7514826e-05 0.00025719181 -507.28953 0 972600 -507.28953 -507.28953 -1.2374679e-05 -1.6636705e-05 -5.7809495e-06 -1.4706384e-05 -507.28953 0 972700 -507.28953 -507.28953 -7.8463984e-09 -4.2385109e-10 -1.1265478e-08 -1.1849866e-08 -507.28953 0 972714 -507.28953 -507.28953 7.4409646e-10 -3.0214035e-08 8.1475294e-09 2.4298795e-08 -507.28953 0 Loop time of 2.46555 on 1 procs for 781 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 = -507.285859749 -507.28952813 -507.28952813 Force two-norm initial, final = 0.826196 3.35433e-11 Force max component initial, final = 0.600879 2.38904e-11 Final line search alpha, max atom move = 1 2.38904e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.237 | 2.237 | 2.237 | 0.0 | 90.73 Neigh | 0.054233 | 0.054233 | 0.054233 | 0.0 | 2.20 Comm | 0.052212 | 0.052212 | 0.052212 | 0.0 | 2.12 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.04 Other | | 0.121 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972714 -507.19597 -507.19597 -58.372307 -648.05795 -108.03614 580.97717 -507.19597 0 972800 -507.19841 -507.19841 7.0004361 -33.216183 0.89839621 53.319095 -507.19841 0 972900 -507.19842 -507.19842 0.91663751 0.88786527 1.3482399 0.51380732 -507.19842 0 973000 -507.19842 -507.19842 -0.13703629 0.20647607 -0.4822855 -0.13529945 -507.19842 0 973100 -507.19842 -507.19842 -0.0015910292 -0.003916263 0.0022824178 -0.0031392425 -507.19842 0 973200 -507.19842 -507.19842 -0.00091557924 -0.0013347498 -0.0015123068 0.00010031892 -507.19842 0 973300 -507.19842 -507.19842 -0.00025708899 -0.00017167905 -0.00025931584 -0.00034027208 -507.19842 0 973400 -507.19842 -507.19842 -3.2831622e-07 9.0851612e-07 1.2518496e-06 -3.1453143e-06 -507.19842 0 973470 -507.19842 -507.19842 -2.9214819e-08 -3.7418997e-08 -6.1417362e-09 -4.4083723e-08 -507.19842 0 Loop time of 1.8337 on 1 procs for 756 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 = -507.19597214 -507.198419883 -507.198419883 Force two-norm initial, final = 0.725348 1.1846e-10 Force max component initial, final = 0.512323 3.48485e-11 Final line search alpha, max atom move = 1 3.48485e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5786 | 1.5786 | 1.5786 | 0.0 | 86.09 Neigh | 0.059281 | 0.059281 | 0.059281 | 0.0 | 3.23 Comm | 0.085391 | 0.085391 | 0.085391 | 0.0 | 4.66 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.05 Other | | 0.1094 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973470 -507.12077 -507.12077 -84.147688 -585.62254 -100.54718 433.72666 -507.12077 0 973500 -507.12221 -507.12221 41.937074 0.2108921 31.723653 93.876675 -507.12221 0 973600 -507.12231 -507.12231 -0.84242354 -1.4691449 -0.34618931 -0.71193637 -507.12231 0 973700 -507.12231 -507.12231 0.010565501 0.020380787 -0.027737029 0.039052744 -507.12231 0 973800 -507.12231 -507.12231 0.0034773714 0.049249555 0.0011777544 -0.039995196 -507.12231 0 973900 -507.12231 -507.12231 3.3926102e-06 -3.7151287e-05 -4.4703532e-05 9.203265e-05 -507.12231 0 974000 -507.12231 -507.12231 2.8250331e-08 3.578791e-08 5.0365191e-08 -1.4021078e-09 -507.12231 0 974100 -507.12231 -507.12231 -1.8501885e-09 -2.6093585e-09 -4.7978487e-09 1.8566417e-09 -507.12231 0 974101 -507.12231 -507.12231 -2.6499401e-09 -4.2313294e-09 1.262061e-10 -3.8446971e-09 -507.12231 0 Loop time of 1.81857 on 1 procs for 631 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 = -507.120767316 -507.122309105 -507.122309105 Force two-norm initial, final = 0.606344 4.97427e-12 Force max component initial, final = 0.463068 3.34695e-12 Final line search alpha, max atom move = 1 3.34695e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6257 | 1.6257 | 1.6257 | 0.0 | 89.39 Neigh | 0.085269 | 0.085269 | 0.085269 | 0.0 | 4.69 Comm | 0.026802 | 0.026802 | 0.026802 | 0.0 | 1.47 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.04 Other | | 0.07985 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 52 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974101 -507.06237 -507.06237 -73.512576 -441.79913 -97.927204 319.18861 -507.06237 0 974200 -507.06326 -507.06326 6.9658792 21.450662 -4.5531508 4.0001262 -507.06326 0 974300 -507.06327 -507.06327 0.52888193 -2.3448841 1.9589177 1.9726122 -507.06327 0 974400 -507.06327 -507.06327 0.94569001 0.38148123 1.7497354 0.70585336 -507.06327 0 974500 -507.06327 -507.06327 0.32574505 -0.012387571 -0.29777669 1.2873994 -507.06327 0 974600 -507.06327 -507.06327 -0.00069523841 0.0030363447 -0.0072515051 0.0021294452 -507.06327 0 974700 -507.06327 -507.06327 -2.3617275e-05 -1.3518011e-05 -3.2429552e-05 -2.4904262e-05 -507.06327 0 974800 -507.06327 -507.06327 -1.1386756e-06 -1.6578447e-06 3.9281911e-06 -5.6863731e-06 -507.06327 0 974900 -507.06327 -507.06327 -8.4218322e-09 -8.9344776e-09 -1.1433639e-08 -4.8973801e-09 -507.06327 0 975000 -507.06327 -507.06327 -1.1484789e-09 -6.1059466e-10 3.2101201e-10 -3.1558539e-09 -507.06327 0 Loop time of 1.9082 on 1 procs for 899 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 = -507.062370995 -507.063271734 -507.063271734 Force two-norm initial, final = 0.45741 3.49282e-12 Force max component initial, final = 0.349402 2.49575e-12 Final line search alpha, max atom move = 1 2.49575e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7076 | 1.7076 | 1.7076 | 0.0 | 89.48 Neigh | 0.050174 | 0.050174 | 0.050174 | 0.0 | 2.63 Comm | 0.037953 | 0.037953 | 0.037953 | 0.0 | 1.99 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.05 Other | | 0.1113 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 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 : 975000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975000 -507.02221 -507.02221 -35.329963 -248.10022 -88.246657 230.35699 -507.02221 0 975100 -507.02267 -507.02267 6.9374328 5.8674932 5.2304866 9.7143187 -507.02267 0 975200 -507.02267 -507.02267 0.79853244 -0.26161165 1.3914059 1.2658031 -507.02267 0 975300 -507.02268 -507.02268 -0.47783186 0.048979517 -0.80370461 -0.6787705 -507.02268 0 975400 -507.02268 -507.02268 0.00045735654 0.0034893438 0.0059184005 -0.0080356747 -507.02268 0 975500 -507.02268 -507.02268 1.1604878e-05 -4.6316982e-05 3.1626995e-05 4.950462e-05 -507.02268 0 975600 -507.02268 -507.02268 -7.2911982e-07 4.1367756e-07 -5.365637e-07 -2.0644733e-06 -507.02268 0 975700 -507.02268 -507.02268 5.5373187e-09 7.4300684e-09 9.7355288e-09 -5.5364112e-10 -507.02268 0 975745 -507.02268 -507.02268 -5.5060613e-10 -1.7215905e-09 -1.7020185e-09 1.7717905e-09 -507.02268 0 Loop time of 1.66082 on 1 procs for 745 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 = -507.022208608 -507.022675277 -507.022675277 Force two-norm initial, final = 0.292608 4.64285e-12 Force max component initial, final = 0.196239 1.40141e-12 Final line search alpha, max atom move = 1 1.40141e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.512 | 1.512 | 1.512 | 0.0 | 91.04 Neigh | 0.026271 | 0.026271 | 0.026271 | 0.0 | 1.58 Comm | 0.030676 | 0.030676 | 0.030676 | 0.0 | 1.85 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.05 Other | | 0.09092 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37298 ave 37298 max 37298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37298 Ave neighs/atom = 321.534 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975745 -507.00044 -507.00044 -2.7060122 -83.002954 -67.230135 142.11505 -507.00044 0 975800 -507.0006 -507.0006 0.48571633 5.4572651 -7.4137766 3.4136605 -507.0006 0 975900 -507.00061 -507.00061 1.1723273 1.9475471 -0.028358642 1.5977933 -507.00061 0 976000 -507.00061 -507.00061 0.41709942 0.56136049 0.19653562 0.49340214 -507.00061 0 976100 -507.00061 -507.00061 0.75690143 0.98770093 0.67729485 0.6057085 -507.00061 0 976200 -507.00061 -507.00061 0.0093448345 0.011948206 0.0059712728 0.010115024 -507.00061 0 976300 -507.00061 -507.00061 -0.00014621229 0.00092651866 -0.00045838554 -0.00090676999 -507.00061 0 976400 -507.00061 -507.00061 -6.680832e-07 8.0226679e-07 -8.3334533e-06 5.5269369e-06 -507.00061 0 976500 -507.00061 -507.00061 -1.9005064e-08 -2.7539307e-07 -1.8970152e-07 4.080794e-07 -507.00061 0 976578 -507.00061 -507.00061 -1.5865107e-09 -1.6560794e-09 -9.2728808e-10 -2.1761647e-09 -507.00061 0 Loop time of 1.79367 on 1 procs for 833 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 = -507.000441362 -507.000609453 -507.000609453 Force two-norm initial, final = 0.1516 4.51843e-12 Force max component initial, final = 0.112421 1.72148e-12 Final line search alpha, max atom move = 1 1.72148e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.644 | 1.644 | 1.644 | 0.0 | 91.66 Neigh | 0.011706 | 0.011706 | 0.011706 | 0.0 | 0.65 Comm | 0.034355 | 0.034355 | 0.034355 | 0.0 | 1.92 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.05 Other | | 0.1025 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976578 -506.99567 -506.99567 0.43999914 17.515121 -50.877928 34.682805 -506.99567 0 976600 -506.99568 -506.99568 -1.3524092 -0.6487049 -2.9452238 -0.463299 -506.99568 0 976700 -506.99568 -506.99568 0.023805639 -0.044260715 0.068827753 0.046849879 -506.99568 0 976800 -506.99568 -506.99568 -0.0040432789 -0.021246745 0.041028136 -0.031911228 -506.99568 0 976900 -506.99568 -506.99568 0.0011413319 -0.015377479 0.02204883 -0.003247356 -506.99568 0 977000 -506.99568 -506.99568 -4.018453e-07 6.0724332e-05 5.305335e-05 -0.00011498322 -506.99568 0 977100 -506.99568 -506.99568 3.319239e-09 1.1697958e-08 3.0800195e-09 -4.8202603e-09 -506.99568 0 977192 -506.99568 -506.99568 -1.0682558e-10 7.3071118e-09 -6.330511e-09 -1.2970775e-09 -506.99568 0 Loop time of 2.30038 on 1 procs for 614 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 = -506.99566973 -506.995683051 -506.995683051 Force two-norm initial, final = 0.0531978 8.47398e-12 Force max component initial, final = 0.0402504 5.78079e-12 Final line search alpha, max atom move = 1 5.78079e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0992 | 2.0992 | 2.0992 | 0.0 | 91.25 Neigh | 0.018503 | 0.018503 | 0.018503 | 0.0 | 0.80 Comm | 0.026949 | 0.026949 | 0.026949 | 0.0 | 1.17 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.03 Other | | 0.1548 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977192 -507.00759 -507.00759 -0.18389352 118.46182 -37.145304 -81.868193 -507.00759 0 977200 -507.00763 -507.00763 -53.807274 -48.836686 -2.3658258 -110.21931 -507.00763 0 977300 -507.00765 -507.00765 -0.36977881 -1.3631015 0.6218366 -0.36807148 -507.00765 0 977400 -507.00765 -507.00765 -0.019494044 -0.048974608 0.039498929 -0.049006453 -507.00765 0 977500 -507.00765 -507.00765 -0.0074704777 -0.015037671 -0.0046419092 -0.0027318529 -507.00765 0 977600 -507.00765 -507.00765 -6.4144261e-05 0.00017884451 0.00020738145 -0.00057865875 -507.00765 0 977700 -507.00765 -507.00765 3.5285667e-08 6.2825277e-07 -1.9565196e-06 1.4341238e-06 -507.00765 0 977800 -507.00765 -507.00765 8.9317409e-10 3.7924792e-09 -1.1274224e-09 1.4465438e-11 -507.00765 0 977827 -507.00765 -507.00765 1.351322e-09 -4.2942231e-09 8.6222591e-09 -2.7406994e-10 -507.00765 0 Loop time of 1.86285 on 1 procs for 635 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 = -507.007588226 -507.007646814 -507.007646814 Force two-norm initial, final = 0.121967 9.17598e-12 Force max component initial, final = 0.093719 6.82132e-12 Final line search alpha, max atom move = 1 6.82132e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7133 | 1.7133 | 1.7133 | 0.0 | 91.97 Neigh | 0.017669 | 0.017669 | 0.017669 | 0.0 | 0.95 Comm | 0.031424 | 0.031424 | 0.031424 | 0.0 | 1.69 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.05 Other | | 0.09942 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977827 -507.03851 -507.03851 -3.7616475 213.34698 -11.543428 -213.08849 -507.03851 0 977900 -507.03882 -507.03882 -24.89202 -43.620201 -15.47065 -15.58521 -507.03882 0 978000 -507.03883 -507.03883 1.9060242 1.8061131 1.8499881 2.0619714 -507.03883 0 978100 -507.03883 -507.03883 -1.6506444 -2.4100688 -1.9478844 -0.59398014 -507.03883 0 978200 -507.03883 -507.03883 0.032385328 0.062564528 0.040117153 -0.0055256974 -507.03883 0 978300 -507.03883 -507.03883 -0.00015696526 -0.00024880562 -0.00085854071 0.00063645056 -507.03883 0 978400 -507.03883 -507.03883 -1.1634861e-06 -2.1276413e-06 -2.5593474e-06 1.1965304e-06 -507.03883 0 978500 -507.03883 -507.03883 -2.5539873e-08 -2.0464473e-07 -9.1893652e-09 1.3721447e-07 -507.03883 0 978600 -507.03883 -507.03883 1.5322255e-08 6.4321706e-08 -6.2534862e-08 4.4179922e-08 -507.03883 0 978660 -507.03883 -507.03883 5.1133375e-09 1.444736e-08 -1.4821904e-09 2.3748431e-09 -507.03883 0 Loop time of 2.32131 on 1 procs for 833 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 = -507.038506306 -507.038825416 -507.038825416 Force two-norm initial, final = 0.249839 1.19278e-11 Force max component initial, final = 0.168778 1.14274e-11 Final line search alpha, max atom move = 1 1.14274e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0803 | 2.0803 | 2.0803 | 0.0 | 89.62 Neigh | 0.038247 | 0.038247 | 0.038247 | 0.0 | 1.65 Comm | 0.042065 | 0.042065 | 0.042065 | 0.0 | 1.81 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.05 Other | | 0.1593 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 978660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978660 -507.09035 -507.09035 13.98691 364.88251 15.330294 -338.25207 -507.09035 0 978700 -507.09107 -507.09107 -3.7466774 -5.6497823 0.27827032 -5.8685203 -507.09107 0 978800 -507.0911 -507.0911 2.203737 0.78579881 1.9652657 3.8601465 -507.0911 0 978900 -507.0911 -507.0911 -1.109513 -1.4306558 -0.17035607 -1.7275272 -507.0911 0 979000 -507.0911 -507.0911 1.186992 1.0804371 1.2609185 1.2196205 -507.0911 0 979100 -507.0911 -507.0911 -0.016597802 -0.087371544 0.016656744 0.020921395 -507.0911 0 979121 -507.0911 -507.0911 0.051824602 0.058275028 0.056054827 0.04114395 -507.0911 0 Loop time of 1.1731 on 1 procs for 461 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 = -507.090350802 -507.091097607 -507.091097607 Force two-norm initial, final = 0.409347 9.49532e-05 Force max component initial, final = 0.288624 4.60844e-05 Final line search alpha, max atom move = 1 4.60844e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0301 | 1.0301 | 1.0301 | 0.0 | 87.81 Neigh | 0.044915 | 0.044915 | 0.044915 | 0.0 | 3.83 Comm | 0.024562 | 0.024562 | 0.024562 | 0.0 | 2.09 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.05 Other | | 0.07273 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 979121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979121 -507.16308 -507.16308 24.660141 510.45363 29.778453 -466.25166 -507.16308 0 979200 -507.1644 -507.1644 26.860835 27.108999 41.325289 12.148217 -507.1644 0 979300 -507.16442 -507.16442 -1.2942095 0.94377891 -3.2454998 -1.5809077 -507.16442 0 979400 -507.16442 -507.16442 -0.095165705 -0.3521168 0.15682125 -0.090201566 -507.16442 0 979500 -507.16442 -507.16442 1.4076872 1.8526171 1.0653101 1.3051343 -507.16442 0 979600 -507.16442 -507.16442 0.006208692 -0.030653686 0.094011133 -0.04473137 -507.16442 0 979700 -507.16442 -507.16442 0.0085310628 0.011329706 0.0090556096 0.0052078726 -507.16442 0 979800 -507.16442 -507.16442 0.0012743136 -0.0057079047 0.019619859 -0.010089013 -507.16442 0 979900 -507.16442 -507.16442 -1.0326644e-07 9.3166e-08 -4.1115573e-07 8.1904097e-09 -507.16442 0 980000 -507.16442 -507.16442 -2.8935059e-08 -8.2433927e-08 -2.777698e-08 2.3405729e-08 -507.16442 0 980060 -507.16442 -507.16442 6.350189e-09 6.6897173e-09 5.1348244e-09 7.2260255e-09 -507.16442 0 Loop time of 2.49192 on 1 procs for 939 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 = -507.163076027 -507.164420931 -507.164420931 Force two-norm initial, final = 0.567438 1.09917e-11 Force max component initial, final = 0.403707 5.71508e-12 Final line search alpha, max atom move = 1 5.71508e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2 | 2.2 | 2.2 | 0.0 | 88.28 Neigh | 0.065856 | 0.065856 | 0.065856 | 0.0 | 2.64 Comm | 0.060782 | 0.060782 | 0.060782 | 0.0 | 2.44 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 0.05 Other | | 0.1638 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980060 -507.25529 -507.25529 17.806835 609.06838 41.493487 -597.14136 -507.25529 0 980100 -507.25731 -507.25731 -20.099571 31.739153 -52.780599 -39.257268 -507.25731 0 980200 -507.25741 -507.25741 -3.4542828 7.9604003 -3.9370572 -14.386192 -507.25741 0 980300 -507.25741 -507.25741 -0.076803694 -0.32124704 -0.065447383 0.15628334 -507.25741 0 980400 -507.25741 -507.25741 -0.0019231746 0.0029037989 -0.0029838528 -0.0056894698 -507.25741 0 980500 -507.25741 -507.25741 -9.9562163e-07 2.0239181e-05 -1.3718215e-05 -9.5078309e-06 -507.25741 0 980600 -507.25741 -507.25741 -5.9270818e-08 -1.5621818e-08 -1.1415868e-07 -4.8031955e-08 -507.25741 0 980615 -507.25741 -507.25741 2.7364009e-09 6.414208e-09 2.1359473e-08 -1.9564478e-08 -507.25741 0 Loop time of 1.79866 on 1 procs for 555 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 = -507.255287386 -507.257412257 -507.257412257 Force two-norm initial, final = 0.70117 2.42709e-11 Force max component initial, final = 0.481608 1.68879e-11 Final line search alpha, max atom move = 1 1.68879e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5987 | 1.5987 | 1.5987 | 0.0 | 88.88 Neigh | 0.065484 | 0.065484 | 0.065484 | 0.0 | 3.64 Comm | 0.029542 | 0.029542 | 0.029542 | 0.0 | 1.64 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.04 Other | | 0.104 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 980615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980615 -507.36484 -507.36484 -17.504336 641.49674 54.482641 -748.49238 -507.36484 0 980700 -507.36798 -507.36798 3.5770869 -0.86962141 -17.241868 28.84275 -507.36798 0 980800 -507.368 -507.368 -0.79512497 -4.0788374 6.1046811 -4.4112186 -507.368 0 980900 -507.368 -507.368 -0.011919131 -0.1919453 -0.054501011 0.21068892 -507.368 0 981000 -507.368 -507.368 0.0018651359 -0.00033537362 -0.049460969 0.055391751 -507.368 0 981100 -507.368 -507.368 1.8521992e-05 -1.9825093e-05 2.8855481e-05 4.6535589e-05 -507.368 0 981200 -507.368 -507.368 3.644539e-08 -5.183953e-09 -2.6131566e-07 3.7583579e-07 -507.368 0 981279 -507.368 -507.368 6.8729473e-09 9.5294617e-09 5.2572282e-09 5.832152e-09 -507.368 0 Loop time of 1.79523 on 1 procs for 664 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 = -507.364843728 -507.36800363 -507.36800363 Force two-norm initial, final = 0.813558 1.05594e-11 Force max component initial, final = 0.591723 7.53013e-12 Final line search alpha, max atom move = 1 7.53013e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5772 | 1.5772 | 1.5772 | 0.0 | 87.85 Neigh | 0.077312 | 0.077312 | 0.077312 | 0.0 | 4.31 Comm | 0.036076 | 0.036076 | 0.036076 | 0.0 | 2.01 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.05 Other | | 0.1036 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 981279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981279 -507.48971 -507.48971 -98.081507 599.83902 66.19745 -960.28099 -507.48971 0 981300 -507.49366 -507.49366 75.649899 37.644519 37.615681 151.6895 -507.49366 0 981400 -507.49438 -507.49438 -11.925154 -23.975906 -10.698007 -1.1015486 -507.49438 0 981500 -507.49439 -507.49439 0.51925379 -0.13718102 2.2453956 -0.55045323 -507.49439 0 981568 -507.49439 -507.49439 -0.00093521065 0.00056160046 0.00057335934 -0.0039405917 -507.49439 0 Loop time of 0.865254 on 1 procs for 289 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 = -507.489706283 -507.494386361 -507.494386361 Force two-norm initial, final = 0.937184 2.24803e-05 Force max component initial, final = 0.758954 4.93066e-06 Final line search alpha, max atom move = 1 4.93066e-06 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74632 | 0.74632 | 0.74632 | 0.0 | 86.25 Neigh | 0.048661 | 0.048661 | 0.048661 | 0.0 | 5.62 Comm | 0.016547 | 0.016547 | 0.016547 | 0.0 | 1.91 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.05 Other | | 0.05325 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981568 -507.62912 -507.62912 -206.90748 508.74249 74.776126 -1204.241 -507.62912 0 981600 -507.63526 -507.63526 -4.5630283 -13.437566 -1.4185987 1.1670801 -507.63526 0 981700 -507.63566 -507.63566 -8.8682231 -5.7152833 -10.192126 -10.69726 -507.63566 0 981800 -507.63566 -507.63566 3.9851652 5.5984159 7.0044605 -0.64738079 -507.63566 0 981900 -507.63566 -507.63566 -1.105105 -1.170263 -0.59031436 -1.5547376 -507.63566 0 982000 -507.63566 -507.63566 -0.0098320306 0.016760389 -0.023037758 -0.023218723 -507.63566 0 982100 -507.63566 -507.63566 -8.0335792e-05 -7.3766518e-05 -6.0876434e-05 -0.00010636442 -507.63566 0 982127 -507.63566 -507.63566 2.8816263e-06 -1.4022163e-05 1.7761862e-05 4.9051795e-06 -507.63566 0 Loop time of 1.62854 on 1 procs for 559 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 = -507.629123253 -507.635663418 -507.635663418 Force two-norm initial, final = 1.08221 5.34848e-08 Force max component initial, final = 0.951451 1.40288e-08 Final line search alpha, max atom move = 1 1.40288e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3595 | 1.3595 | 1.3595 | 0.0 | 83.48 Neigh | 0.12275 | 0.12275 | 0.12275 | 0.0 | 7.54 Comm | 0.032212 | 0.032212 | 0.032212 | 0.0 | 1.98 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.05 Other | | 0.1131 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 982127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982127 -507.78307 -507.78307 -316.2649 375.66715 63.996203 -1388.458 -507.78307 0 982200 -507.79094 -507.79094 -9.4025811 -1.3450517 -43.511031 16.64834 -507.79094 0 982300 -507.79103 -507.79103 -0.6846224 6.7782842 -6.2267654 -2.605386 -507.79103 0 982400 -507.79103 -507.79103 2.0526188 1.8320327 1.6436292 2.6821945 -507.79103 0 982500 -507.79103 -507.79103 0.054785795 -0.13253168 0.044032135 0.25285693 -507.79103 0 982600 -507.79103 -507.79103 -0.45813253 -0.66801364 -0.47224489 -0.23413906 -507.79103 0 982700 -507.79103 -507.79103 -0.18134704 -0.33427078 -0.16407642 -0.045693903 -507.79103 0 982800 -507.79103 -507.79103 -0.0044939634 0.045270231 -0.037106027 -0.021646094 -507.79103 0 982900 -507.79103 -507.79103 -0.00093497937 -0.010085041 0.00036041497 0.0069196884 -507.79103 0 983000 -507.79103 -507.79103 -4.6447996e-07 6.7334822e-06 -1.2138551e-05 4.0116286e-06 -507.79103 0 983100 -507.79103 -507.79103 -2.9957707e-08 -3.3405815e-08 1.1906423e-08 -6.8373729e-08 -507.79103 0 983168 -507.79103 -507.79103 4.7084554e-09 6.1268207e-09 6.9025802e-09 1.0959654e-09 -507.79103 0 Loop time of 2.68915 on 1 procs for 1041 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.783066329 -507.791030617 -507.791030617 Force two-norm initial, final = 1.19122 7.76825e-12 Force max component initial, final = 1.09656 5.44937e-12 Final line search alpha, max atom move = 1 5.44937e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3795 | 2.3795 | 2.3795 | 0.0 | 88.48 Neigh | 0.0963 | 0.0963 | 0.0963 | 0.0 | 3.58 Comm | 0.053485 | 0.053485 | 0.053485 | 0.0 | 1.99 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0015182 | 0.0015182 | 0.0015182 | 0.0 | 0.06 Other | | 0.1581 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 105 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983168 -507.94842 -507.94842 -345.43115 252.13627 77.859065 -1366.2888 -507.94842 0 983200 -507.95473 -507.95473 45.156293 311.08558 -257.76745 82.150752 -507.95473 0 983300 -507.95517 -507.95517 43.612559 39.687099 83.239978 7.9106008 -507.95517 0 983400 -507.9552 -507.9552 -16.523172 -20.465386 -17.325101 -11.779029 -507.9552 0 983500 -507.9552 -507.9552 -0.80406193 -3.6899712 -2.9319137 4.2096992 -507.9552 0 983600 -507.9552 -507.9552 0.282759 0.088687462 0.22143424 0.5381553 -507.9552 0 983700 -507.9552 -507.9552 0.66991912 0.83494118 0.20421588 0.97060031 -507.9552 0 983800 -507.9552 -507.9552 0.37253333 0.82128196 0.40004202 -0.103724 -507.9552 0 983900 -507.9552 -507.9552 1.1494731 1.6859535 0.76481405 0.99765174 -507.9552 0 984000 -507.9552 -507.9552 0.030709811 -0.01893593 0.073021121 0.038044242 -507.9552 0 984100 -507.9552 -507.9552 0.0013916066 0.0067105222 -0.0028188924 0.00028319018 -507.9552 0 984200 -507.9552 -507.9552 0.0012993723 0.00097718704 0.0018696177 0.0010513122 -507.9552 0 984300 -507.9552 -507.9552 -2.0647846e-07 -2.184385e-07 -2.0491906e-07 -1.9607783e-07 -507.9552 0 984399 -507.9552 -507.9552 4.7787751e-10 4.1038256e-09 -1.2984812e-09 -1.3717118e-09 -507.9552 0 Loop time of 3.44768 on 1 procs for 1231 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 = -507.948424144 -507.95520478 -507.95520478 Force two-norm initial, final = 1.15197 8.32185e-12 Force max component initial, final = 1.0786 3.23822e-12 Final line search alpha, max atom move = 1 3.23822e-12 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9027 | 2.9027 | 2.9027 | 0.0 | 84.19 Neigh | 0.20312 | 0.20312 | 0.20312 | 0.0 | 5.89 Comm | 0.074677 | 0.074677 | 0.074677 | 0.0 | 2.17 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.01 Modify | 0.0017815 | 0.0017815 | 0.0017815 | 0.0 | 0.05 Other | | 0.2651 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 Neighbor list builds = 220 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 : 984399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984399 -508.11064 -508.11064 -271.83482 152.36608 172.57812 -1140.4487 -508.11064 0 984400 -508.11086 -508.11086 260.92631 297.94458 302.69315 182.14121 -508.11086 0 984500 -508.11456 -508.11456 19.44987 35.593667 35.255061 -12.499116 -508.11456 0 984600 -508.11462 -508.11462 6.819627 11.410898 12.394408 -3.3464249 -508.11462 0 984700 -508.11462 -508.11462 -0.34319808 -1.3981401 -1.8415037 2.2100496 -508.11462 0 984800 -508.11462 -508.11462 -3.2019465 -2.0231614 -2.1552803 -5.4273978 -508.11462 0 984900 -508.11462 -508.11462 0.012073132 0.0065412518 0.075942453 -0.04626431 -508.11462 0 985000 -508.11462 -508.11462 1.8177981e-05 9.7357299e-05 -0.00045857702 0.00041575367 -508.11462 0 985100 -508.11462 -508.11462 6.4178006e-06 6.5996287e-06 2.6476112e-06 1.0006162e-05 -508.11462 0 985200 -508.11462 -508.11462 -5.6604181e-09 5.4500175e-09 -3.2941255e-09 -1.9137146e-08 -508.11462 0 985300 -508.11462 -508.11462 -5.4588379e-08 -7.4076414e-08 -7.1100396e-08 -1.8588327e-08 -508.11462 0 985318 -508.11462 -508.11462 -7.1041345e-09 -5.0572857e-09 -1.0083557e-09 -1.5246762e-08 -508.11462 0 Loop time of 2.87544 on 1 procs for 919 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 = -508.110639087 -508.114622295 -508.114622295 Force two-norm initial, final = 0.959793 1.45583e-11 Force max component initial, final = 0.90002 1.20346e-11 Final line search alpha, max atom move = 1 1.20346e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2994 | 2.2994 | 2.2994 | 0.0 | 79.97 Neigh | 0.35552 | 0.35552 | 0.35552 | 0.0 | 12.36 Comm | 0.060718 | 0.060718 | 0.060718 | 0.0 | 2.11 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.04 Other | | 0.1583 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37254 ave 37254 max 37254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37254 Ave neighs/atom = 321.155 Neighbor list builds = 325 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985318 -508.25347 -508.25347 -236.5468 -39.586409 282.22304 -952.27704 -508.25347 0 985400 -508.25579 -508.25579 -77.389744 -126.02034 -28.533545 -77.615344 -508.25579 0 985500 -508.25582 -508.25582 7.7979998 17.17974 6.829469 -0.61520928 -508.25582 0 985600 -508.25582 -508.25582 -1.3114773 -1.4556207 -4.233943 1.7551318 -508.25582 0 985700 -508.25582 -508.25582 -0.34168671 -0.32742226 -0.45276639 -0.24487149 -508.25582 0 985800 -508.25582 -508.25582 0.062855273 0.029422317 0.06500404 0.094139463 -508.25582 0 985900 -508.25582 -508.25582 0.026843629 0.052669915 0.12052842 -0.092667445 -508.25582 0 986000 -508.25582 -508.25582 -0.0014651378 0.001549334 0.0081115726 -0.01405632 -508.25582 0 986100 -508.25582 -508.25582 -1.5586093e-06 6.1245883e-06 4.9139061e-06 -1.5714322e-05 -508.25582 0 986200 -508.25582 -508.25582 2.9171991e-09 3.1628107e-07 3.8995778e-08 -3.4652525e-07 -508.25582 0 986241 -508.25582 -508.25582 -1.3787484e-07 -9.5840509e-08 -6.4210937e-08 -2.5357307e-07 -508.25582 0 Loop time of 3.16492 on 1 procs for 923 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 = -508.253468717 -508.25582496 -508.25582496 Force two-norm initial, final = 0.812672 2.21298e-10 Force max component initial, final = 0.751376 2.00109e-10 Final line search alpha, max atom move = 1 2.00109e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8074 | 2.8074 | 2.8074 | 0.0 | 88.70 Neigh | 0.10633 | 0.10633 | 0.10633 | 0.0 | 3.36 Comm | 0.047742 | 0.047742 | 0.047742 | 0.0 | 1.51 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.04 Other | | 0.202 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37274 ave 37274 max 37274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37274 Ave neighs/atom = 321.328 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 : 986241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986241 -508.36974 -508.36974 -279.70623 -327.5034 343.69004 -855.30534 -508.36974 0 986300 -508.37148 -508.37148 -59.666512 4.3710618 -95.77625 -87.594347 -508.37148 0 986400 -508.37151 -508.37151 1.9385815 3.1995969 1.2259186 1.3902291 -508.37151 0 986500 -508.37151 -508.37151 -1.0134886 -0.96574103 -0.63311494 -1.4416097 -508.37151 0 986600 -508.37151 -508.37151 -0.27614632 -0.15072617 -0.15511355 -0.52259925 -508.37151 0 986700 -508.37151 -508.37151 -0.037975055 0.020668615 -0.0467735 -0.087820281 -508.37151 0 986800 -508.37151 -508.37151 -0.00070945935 -0.0010223083 -0.00049398298 -0.00061208681 -508.37151 0 986900 -508.37151 -508.37151 3.7923744e-05 6.4132148e-06 -0.00024504297 0.00035240099 -508.37151 0 987000 -508.37151 -508.37151 1.1847499e-07 1.0448909e-07 9.8712851e-07 -7.3619264e-07 -508.37151 0 987100 -508.37151 -508.37151 -9.270837e-09 2.0992829e-08 -5.1829407e-08 3.0240674e-09 -508.37151 0 987121 -508.37151 -508.37151 2.4879741e-09 1.624662e-08 -5.751304e-09 -3.0313937e-09 -508.37151 0 Loop time of 2.39344 on 1 procs for 880 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 = -508.369737734 -508.371512952 -508.371512952 Force two-norm initial, final = 0.791499 1.45099e-11 Force max component initial, final = 0.674769 1.28168e-11 Final line search alpha, max atom move = 1 1.28168e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1506 | 2.1506 | 2.1506 | 0.0 | 89.85 Neigh | 0.034695 | 0.034695 | 0.034695 | 0.0 | 1.45 Comm | 0.058439 | 0.058439 | 0.058439 | 0.0 | 2.44 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.05 Other | | 0.1483 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37266 ave 37266 max 37266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37266 Ave neighs/atom = 321.259 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987121 -508.45667 -508.45667 -294.44752 -549.11227 382.57342 -716.80371 -508.45667 0 987200 -508.45796 -508.45796 6.8613392 4.7896908 22.214175 -6.4198486 -508.45796 0 987300 -508.45797 -508.45797 -2.4203944 -1.7915736 -7.205667 1.7360573 -508.45797 0 987400 -508.45797 -508.45797 -0.0050315465 0.0097164044 -0.010517216 -0.014293828 -508.45797 0 987500 -508.45797 -508.45797 2.7359491e-05 -5.2633841e-05 0.00013468599 2.6318438e-08 -508.45797 0 987600 -508.45797 -508.45797 -3.4559131e-07 1.2169471e-07 -3.9181848e-07 -7.6665017e-07 -508.45797 0 987676 -508.45797 -508.45797 -5.0290292e-09 -1.2712662e-08 -1.4432533e-08 1.2058108e-08 -508.45797 0 Loop time of 1.51325 on 1 procs for 555 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 = -508.456672202 -508.457971983 -508.457971983 Force two-norm initial, final = 0.786453 1.80726e-11 Force max component initial, final = 0.565413 1.13795e-11 Final line search alpha, max atom move = 1 1.13795e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3402 | 1.3402 | 1.3402 | 0.0 | 88.57 Neigh | 0.050472 | 0.050472 | 0.050472 | 0.0 | 3.34 Comm | 0.036696 | 0.036696 | 0.036696 | 0.0 | 2.43 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.04 Other | | 0.08512 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 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 : 987676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987676 -508.51157 -508.51157 -224.7423 -627.97232 425.70118 -471.95577 -508.51157 0 987700 -508.51219 -508.51219 4.1819835 175.7916 -83.096297 -80.149351 -508.51219 0 987800 -508.51224 -508.51224 2.2254308 2.2457601 3.3438484 1.0866837 -508.51224 0 987900 -508.51224 -508.51224 0.91466239 0.37465148 1.3263116 1.0430241 -508.51224 0 988000 -508.51224 -508.51224 0.35670904 -0.4912107 1.0137616 0.54757623 -508.51224 0 988100 -508.51224 -508.51224 -0.13669816 -0.097083772 -0.16843135 -0.14457936 -508.51224 0 988200 -508.51224 -508.51224 0.00013333496 0.00053221815 -0.00031047661 0.00017826334 -508.51224 0 988300 -508.51224 -508.51224 -3.3890587e-06 5.7043048e-06 -1.1939098e-05 -3.9323829e-06 -508.51224 0 988331 -508.51224 -508.51224 2.6288748e-07 3.7385627e-08 4.6434883e-08 7.0484194e-07 -508.51224 0 Loop time of 1.50039 on 1 procs for 655 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 = -508.51157409 -508.512237398 -508.512237398 Force two-norm initial, final = 0.710784 6.51995e-10 Force max component initial, final = 0.495261 5.55893e-10 Final line search alpha, max atom move = 1 5.55893e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.384 | 1.384 | 1.384 | 0.0 | 92.24 Neigh | 0.011602 | 0.011602 | 0.011602 | 0.0 | 0.77 Comm | 0.026126 | 0.026126 | 0.026126 | 0.0 | 1.74 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.05 Other | | 0.0778 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988331 -508.53239 -508.53239 -83.055887 -573.25895 480.56664 -156.47535 -508.53239 0 988400 -508.53259 -508.53259 -2.892929 3.6975107 -6.2315228 -6.1447749 -508.53259 0 988500 -508.53259 -508.53259 -0.70852962 -3.4406679 1.5940387 -0.27895962 -508.53259 0 988600 -508.53259 -508.53259 2.0639752 3.7377975 0.7976946 1.6564335 -508.53259 0 988700 -508.53259 -508.53259 -0.20068693 -0.16507326 -0.20251231 -0.23447522 -508.53259 0 988800 -508.53259 -508.53259 -0.042793165 -0.026128295 -0.065708618 -0.036542583 -508.53259 0 988900 -508.53259 -508.53259 -0.00058614459 -0.0004756562 -0.00062475317 -0.00065802441 -508.53259 0 989000 -508.53259 -508.53259 -1.3744154e-06 -8.0857163e-07 -7.424471e-07 -2.5722274e-06 -508.53259 0 989100 -508.53259 -508.53259 5.325158e-09 4.3839773e-09 3.8512102e-09 7.7402864e-09 -508.53259 0 989125 -508.53259 -508.53259 1.1349489e-08 9.2757529e-09 6.5554798e-09 1.8217233e-08 -508.53259 0 Loop time of 1.82218 on 1 procs for 794 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 = -508.532393998 -508.532589956 -508.532589956 Force two-norm initial, final = 0.603644 1.90161e-11 Force max component initial, final = 0.452054 1.43655e-11 Final line search alpha, max atom move = 1 1.43655e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6543 | 1.6543 | 1.6543 | 0.0 | 90.79 Neigh | 0.034875 | 0.034875 | 0.034875 | 0.0 | 1.91 Comm | 0.032599 | 0.032599 | 0.032599 | 0.0 | 1.79 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.05 Other | | 0.09927 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989125 -508.51964 -508.51964 61.140571 -480.39707 538.98995 124.82884 -508.51964 0 989200 -508.5198 -508.5198 4.5542682 5.3313494 7.8032978 0.52815734 -508.5198 0 989300 -508.5198 -508.5198 -0.38182009 -0.13391934 -0.31213389 -0.69940703 -508.5198 0 989400 -508.5198 -508.5198 -0.061767938 -0.019477972 -0.0974834 -0.068342442 -508.5198 0 989500 -508.5198 -508.5198 -5.3849648e-05 0.0014642561 -0.0021688169 0.00054301183 -508.5198 0 989600 -508.5198 -508.5198 4.9711667e-07 6.2116385e-07 5.4070563e-07 3.2948055e-07 -508.5198 0 989628 -508.5198 -508.5198 3.0326532e-09 1.2735224e-09 1.5800514e-08 -7.9760773e-09 -508.5198 0 Loop time of 1.24399 on 1 procs for 503 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 = -508.519638366 -508.519796669 -508.519796669 Force two-norm initial, final = 0.578486 1.57941e-11 Force max component initial, final = 0.425011 1.24564e-11 Final line search alpha, max atom move = 1 1.24564e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1314 | 1.1314 | 1.1314 | 0.0 | 90.95 Neigh | 0.013941 | 0.013941 | 0.013941 | 0.0 | 1.12 Comm | 0.035884 | 0.035884 | 0.035884 | 0.0 | 2.88 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.05 Other | | 0.06208 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 989628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989628 -508.47624 -508.47624 149.11401 -424.73369 586.03961 286.03611 -508.47624 0 989700 -508.47651 -508.47651 -3.9680665 -4.7329765 -0.43719712 -6.7340257 -508.47651 0 989800 -508.47651 -508.47651 -2.6520329 -3.9584373 -0.61450911 -3.3831524 -508.47651 0 989900 -508.47651 -508.47651 -0.7213436 -1.1756305 0.097010959 -1.0854112 -508.47651 0 990000 -508.47651 -508.47651 0.57309321 0.08549646 0.17097235 1.4628108 -508.47651 0 990100 -508.47651 -508.47651 -0.014835662 0.00068715772 -0.17452368 0.12932954 -508.47651 0 990200 -508.47651 -508.47651 0.0030236291 0.013871292 0.010111974 -0.014912379 -508.47651 0 990300 -508.47651 -508.47651 0.0015988823 -0.023509156 0.013875579 0.014430224 -508.47651 0 990400 -508.47651 -508.47651 -0.00010385322 8.8848413e-05 -0.00031068724 -8.9720839e-05 -508.47651 0 990500 -508.47651 -508.47651 -2.7601933e-09 3.2929927e-09 1.4405527e-09 -1.3014125e-08 -508.47651 0 990600 -508.47651 -508.47651 -2.5600987e-09 -2.7027197e-09 3.7047832e-10 -5.3480548e-09 -508.47651 0 990660 -508.47651 -508.47651 -3.0737687e-09 -2.6494757e-09 -3.8837297e-09 -2.6881007e-09 -508.47651 0 Loop time of 2.95322 on 1 procs for 1032 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 = -508.476237672 -508.47650974 -508.47650974 Force two-norm initial, final = 0.615741 5.1274e-12 Force max component initial, final = 0.462127 3.06201e-12 Final line search alpha, max atom move = 1 3.06201e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7227 | 2.7227 | 2.7227 | 0.0 | 92.20 Neigh | 0.010859 | 0.010859 | 0.010859 | 0.0 | 0.37 Comm | 0.041655 | 0.041655 | 0.041655 | 0.0 | 1.41 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 0.04 Other | | 0.1765 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990660 -508.40651 -508.40651 184.82109 -402.00155 606.85926 349.60557 -508.40651 0 990700 -508.40682 -508.40682 -45.717163 -24.978423 -70.988278 -41.184786 -508.40682 0 990800 -508.40683 -508.40683 0.24718481 0.41443844 0.66651047 -0.33939447 -508.40683 0 990900 -508.40683 -508.40683 -0.0040008952 -0.036071274 0.0031281644 0.020940424 -508.40683 0 991000 -508.40683 -508.40683 2.1133475e-05 0.0003005779 -4.0736012e-06 -0.00023310388 -508.40683 0 991100 -508.40683 -508.40683 -8.4961958e-07 -1.6983046e-06 1.1707244e-07 -9.6762661e-07 -508.40683 0 991155 -508.40683 -508.40683 1.0027446e-08 6.5086196e-08 -6.2901523e-09 -2.8713705e-08 -508.40683 0 Loop time of 1.40418 on 1 procs for 495 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 = -508.406510244 -508.40683485 -508.40683485 Force two-norm initial, final = 0.639245 5.65263e-11 Force max component initial, final = 0.478584 5.13467e-11 Final line search alpha, max atom move = 1 5.13467e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2565 | 1.2565 | 1.2565 | 0.0 | 89.48 Neigh | 0.018547 | 0.018547 | 0.018547 | 0.0 | 1.32 Comm | 0.044304 | 0.044304 | 0.044304 | 0.0 | 3.16 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.04 Other | | 0.0841 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991155 -508.318 -508.318 235.47917 -321.58481 592.3645 435.65783 -508.318 0 991200 -508.31846 -508.31846 -41.332606 -59.634731 -48.518092 -15.844996 -508.31846 0 991300 -508.31848 -508.31848 -1.4290648 0.77588158 -2.1081551 -2.954921 -508.31848 0 991400 -508.31848 -508.31848 -0.38028032 0.46394553 -0.69940057 -0.90538592 -508.31848 0 991500 -508.31848 -508.31848 -0.093143475 0.32603049 -0.24140188 -0.36405904 -508.31848 0 991570 -508.31848 -508.31848 0.0030719841 0.0034449444 0.0034139342 0.0023570737 -508.31848 0 Loop time of 0.947833 on 1 procs for 415 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 = -508.317997887 -508.318476455 -508.318476455 Force two-norm initial, final = 0.637506 5.36887e-06 Force max component initial, final = 0.467202 2.71801e-06 Final line search alpha, max atom move = 1 2.71801e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84179 | 0.84179 | 0.84179 | 0.0 | 88.81 Neigh | 0.026694 | 0.026694 | 0.026694 | 0.0 | 2.82 Comm | 0.020054 | 0.020054 | 0.020054 | 0.0 | 2.12 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.05 Other | | 0.05871 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991570 -508.22493 -508.22493 355.08403 -91.355037 534.68345 621.92367 -508.22493 0 991600 -508.22598 -508.22598 -2.5487147 11.885906 18.128383 -37.660433 -508.22598 0 991700 -508.22608 -508.22608 -0.50283293 -3.7334956 3.7397483 -1.5147515 -508.22608 0 991800 -508.22608 -508.22608 -0.11585719 0.083175672 -0.023537087 -0.40721016 -508.22608 0 991900 -508.22608 -508.22608 -0.00062130481 0.0061912201 0.0041373522 -0.012192487 -508.22608 0 992000 -508.22608 -508.22608 -3.3664823e-06 -2.021215e-06 -2.7174303e-06 -5.3608017e-06 -508.22608 0 992100 -508.22608 -508.22608 1.6048671e-09 -7.2003504e-08 1.5512633e-08 6.1305472e-08 -508.22608 0 992170 -508.22608 -508.22608 -1.5893755e-09 -5.6256724e-11 -2.5229165e-09 -2.1889532e-09 -508.22608 0 Loop time of 1.5844 on 1 procs for 600 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 = -508.22492774 -508.22607697 -508.22607697 Force two-norm initial, final = 0.664058 3.24013e-12 Force max component initial, final = 0.490586 1.99031e-12 Final line search alpha, max atom move = 1 1.99031e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3966 | 1.3966 | 1.3966 | 0.0 | 88.15 Neigh | 0.061659 | 0.061659 | 0.061659 | 0.0 | 3.89 Comm | 0.027654 | 0.027654 | 0.027654 | 0.0 | 1.75 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.04 Other | | 0.09768 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992170 -508.14585 -508.14585 401.27426 95.731251 427.51573 680.57579 -508.14585 0 992200 -508.1473 -508.1473 33.694919 109.36743 -24.245035 15.96236 -508.1473 0 992300 -508.14742 -508.14742 2.2410997 2.6306952 0.33047295 3.7621309 -508.14742 0 992400 -508.14742 -508.14742 1.2933406 1.8723586 0.98891974 1.0187433 -508.14742 0 992500 -508.14742 -508.14742 -0.8952538 -1.9551659 0.16905701 -0.89965253 -508.14742 0 992600 -508.14742 -508.14742 -0.54418227 -0.73474565 -0.56352528 -0.33427588 -508.14742 0 992700 -508.14742 -508.14742 -0.0051569495 0.05383173 -0.065181123 -0.0041214556 -508.14742 0 992800 -508.14742 -508.14742 -0.0002173671 -0.0015940746 0.0006848381 0.0002571352 -508.14742 0 992900 -508.14742 -508.14742 0.0023274295 0.0022489999 0.0025296126 0.0022036761 -508.14742 0 993000 -508.14742 -508.14742 3.023549e-06 2.9586119e-06 3.0931458e-06 3.0188892e-06 -508.14742 0 993100 -508.14742 -508.14742 1.0999559e-08 1.0365116e-08 2.7987051e-08 -5.3534888e-09 -508.14742 0 993106 -508.14742 -508.14742 -1.2339646e-08 -1.3595401e-08 -1.0419938e-08 -1.3003598e-08 -508.14742 0 Loop time of 3.12153 on 1 procs for 936 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 = -508.145846429 -508.147422793 -508.147422793 Force two-norm initial, final = 0.657381 1.72884e-11 Force max component initial, final = 0.536983 1.07299e-11 Final line search alpha, max atom move = 1 1.07299e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8747 | 2.8747 | 2.8747 | 0.0 | 92.09 Neigh | 0.036973 | 0.036973 | 0.036973 | 0.0 | 1.18 Comm | 0.059198 | 0.059198 | 0.059198 | 0.0 | 1.90 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.04 Other | | 0.1492 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993106 -508.08859 -508.08859 237.0474 -20.002571 280.97567 450.1691 -508.08859 0 993200 -508.08934 -508.08934 0.21248388 2.2040916 3.5963331 -5.1629731 -508.08934 0 993300 -508.08934 -508.08934 1.2679094 1.1208121 -0.43074994 3.1136662 -508.08934 0 993400 -508.08934 -508.08934 -1.5302452 -2.8351077 -1.6982257 -0.057402186 -508.08934 0 993500 -508.08934 -508.08934 0.42591269 -0.14670779 0.65119198 0.77325389 -508.08934 0 993600 -508.08934 -508.08934 0.041754757 0.031545031 0.064262025 0.029457216 -508.08934 0 993700 -508.08934 -508.08934 0.0019469775 -0.0040223212 0.0099009816 -3.7727764e-05 -508.08934 0 993735 -508.08934 -508.08934 -0.0061685106 -0.003794932 -0.0098282617 -0.0048823381 -508.08934 0 Loop time of 1.41869 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.08858582 -508.08934423 -508.08934423 Force two-norm initial, final = 0.43243 9.59673e-06 Force max component initial, final = 0.355294 7.75795e-06 Final line search alpha, max atom move = 1 7.75795e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2575 | 1.2575 | 1.2575 | 0.0 | 88.64 Neigh | 0.043511 | 0.043511 | 0.043511 | 0.0 | 3.07 Comm | 0.029603 | 0.029603 | 0.029603 | 0.0 | 2.09 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.05 Other | | 0.08722 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 993735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993735 -508.05071 -508.05071 62.807498 -136.64385 136.2798 188.78654 -508.05071 0 993800 -508.05085 -508.05085 -3.9030559 -0.14068576 0.59282491 -12.161307 -508.05085 0 993900 -508.05086 -508.05086 -2.3357596 0.21258345 -1.4592419 -5.7606202 -508.05086 0 994000 -508.05086 -508.05086 0.81667543 1.1159235 -0.32238602 1.6564888 -508.05086 0 994100 -508.05086 -508.05086 -0.80582468 -0.83534119 -0.86198346 -0.7201494 -508.05086 0 994200 -508.05086 -508.05086 0.087146061 0.056251062 0.013572018 0.1916151 -508.05086 0 994300 -508.05086 -508.05086 0.0034941426 0.0050852463 0.0051678281 0.00022935334 -508.05086 0 994400 -508.05086 -508.05086 -0.00033647006 0.0012980402 0.0007335178 -0.0030409682 -508.05086 0 994500 -508.05086 -508.05086 1.8474069e-06 3.5544147e-06 -1.1263347e-07 2.1004394e-06 -508.05086 0 994578 -508.05086 -508.05086 -3.9532904e-09 -5.2960286e-10 -2.3157714e-09 -9.0144968e-09 -508.05086 0 Loop time of 1.87383 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.050705194 -508.050859725 -508.050859725 Force two-norm initial, final = 0.218056 1.21441e-11 Force max component initial, final = 0.149027 7.11592e-12 Final line search alpha, max atom move = 1 7.11592e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6817 | 1.6817 | 1.6817 | 0.0 | 89.75 Neigh | 0.037257 | 0.037257 | 0.037257 | 0.0 | 1.99 Comm | 0.038246 | 0.038246 | 0.038246 | 0.0 | 2.04 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.06 Other | | 0.1153 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 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 : 994578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994578 -508.0316 -508.0316 -28.044601 -85.970047 14.584119 -12.747874 -508.0316 0 994600 -508.03162 -508.03162 -3.4504238 -2.6767711 -6.6254345 -1.0490659 -508.03162 0 994700 -508.03162 -508.03162 0.48442605 1.1082012 -0.0095296072 0.35460659 -508.03162 0 994800 -508.03162 -508.03162 0.54797485 -0.14461787 0.92074481 0.8677976 -508.03162 0 994900 -508.03162 -508.03162 0.43810658 1.0625432 -0.13296199 0.38473855 -508.03162 0 995000 -508.03162 -508.03162 0.081556594 0.056273788 0.14933833 0.039057662 -508.03162 0 995100 -508.03162 -508.03162 0.00011223195 0.00087327204 -0.00024592756 -0.00029064864 -508.03162 0 995200 -508.03162 -508.03162 0.00010921944 0.00020993001 0.00012296818 -5.2398642e-06 -508.03162 0 995300 -508.03162 -508.03162 3.4855774e-06 3.635468e-06 2.589687e-06 4.2315771e-06 -508.03162 0 995400 -508.03162 -508.03162 6.4602519e-09 5.2764315e-09 7.9373489e-09 6.1669753e-09 -508.03162 0 995462 -508.03162 -508.03162 -6.4103765e-10 -1.9310147e-09 -1.9074004e-10 1.9864179e-10 -508.03162 0 Loop time of 2.10913 on 1 procs for 884 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 = -508.03160223 -508.03161892 -508.03161892 Force two-norm initial, final = 0.0713984 2.40798e-12 Force max component initial, final = 0.0678687 1.52446e-12 Final line search alpha, max atom move = 1 1.52446e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9277 | 1.9277 | 1.9277 | 0.0 | 91.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038457 | 0.038457 | 0.038457 | 0.0 | 1.82 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.05 Other | | 0.1416 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 995462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995462 -508.03254 -508.03254 -112.517 -46.056508 -108.78041 -182.71408 -508.03254 0 995500 -508.03276 -508.03276 29.968137 -23.023868 69.455986 43.472293 -508.03276 0 995600 -508.03277 -508.03277 0.67443911 0.23452164 -0.36441541 2.1532111 -508.03277 0 995700 -508.03277 -508.03277 -1.314152 -0.18667431 -2.3015641 -1.4542176 -508.03277 0 995800 -508.03277 -508.03277 -0.14142803 -0.76310033 0.951929 -0.61311276 -508.03277 0 995900 -508.03277 -508.03277 0.047398086 0.074606645 0.017098089 0.050489524 -508.03277 0 996000 -508.03277 -508.03277 4.9079349e-05 5.2342839e-05 3.3491007e-05 6.14042e-05 -508.03277 0 996100 -508.03277 -508.03277 1.2235418e-07 6.681146e-08 1.7907718e-07 1.2117391e-07 -508.03277 0 996200 -508.03277 -508.03277 1.1059241e-09 -1.0037601e-08 9.47419e-09 3.8811827e-09 -508.03277 0 996243 -508.03277 -508.03277 1.3285408e-09 -1.9454761e-09 8.2787671e-09 -2.3476685e-09 -508.03277 0 Loop time of 1.95045 on 1 procs for 781 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 = -508.032537278 -508.03277136 -508.03277136 Force two-norm initial, final = 0.182385 7.80882e-12 Force max component initial, final = 0.14424 6.53482e-12 Final line search alpha, max atom move = 1 6.53482e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7605 | 1.7605 | 1.7605 | 0.0 | 90.26 Neigh | 0.023198 | 0.023198 | 0.023198 | 0.0 | 1.19 Comm | 0.045177 | 0.045177 | 0.045177 | 0.0 | 2.32 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.05 Other | | 0.1204 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 996243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996243 -508.05587 -508.05587 -236.31469 -119.90872 -248.29109 -340.74425 -508.05587 0 996300 -508.05667 -508.05667 6.9051526 12.247231 -4.6032344 13.071461 -508.05667 0 996400 -508.05669 -508.05669 0.12768615 -1.2609049 3.2365575 -1.5925941 -508.05669 0 996500 -508.0567 -508.0567 -1.4243654 2.867626 -4.5492589 -2.5914635 -508.0567 0 996600 -508.0567 -508.0567 -7.1184473 -9.7344375 -4.3503784 -7.270526 -508.0567 0 996700 -508.0567 -508.0567 -0.072071005 -0.09441292 -0.086014593 -0.035785503 -508.0567 0 996800 -508.0567 -508.0567 0.040327579 0.048289987 0.034540494 0.038152256 -508.0567 0 996900 -508.0567 -508.0567 -0.0030244768 -0.00055158498 -0.0047519042 -0.0037699413 -508.0567 0 997000 -508.0567 -508.0567 5.6092928e-05 -2.1790888e-05 0.0001429813 4.7088372e-05 -508.0567 0 997100 -508.0567 -508.0567 3.3989551e-10 7.312804e-10 -2.4276629e-09 2.716069e-09 -508.0567 0 997153 -508.0567 -508.0567 4.1243214e-09 1.0632719e-08 5.4682207e-09 -3.7279749e-09 -508.0567 0 Loop time of 2.20544 on 1 procs for 910 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 = -508.055872149 -508.056697219 -508.056697219 Force two-norm initial, final = 0.364238 9.95491e-12 Force max component initial, final = 0.268963 8.39132e-12 Final line search alpha, max atom move = 1 8.39132e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9642 | 1.9642 | 1.9642 | 0.0 | 89.06 Neigh | 0.057453 | 0.057453 | 0.057453 | 0.0 | 2.61 Comm | 0.0419 | 0.0419 | 0.0419 | 0.0 | 1.90 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.05 Other | | 0.1405 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37534 ave 37534 max 37534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37534 Ave neighs/atom = 323.569 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997153 -508.10228 -508.10228 -267.94135 -51.637293 -377.65248 -374.53429 -508.10228 0 997200 -508.10335 -508.10335 4.3788751 3.9453263 1.6822205 7.5090786 -508.10335 0 997300 -508.10338 -508.10338 -1.5923523 -1.5766664 -1.0843293 -2.1160612 -508.10338 0 997400 -508.10338 -508.10338 -0.66971019 -0.76755348 -0.77895633 -0.46262077 -508.10338 0 997500 -508.10338 -508.10338 -0.551838 -0.37936659 -0.45677097 -0.81937646 -508.10338 0 997600 -508.10338 -508.10338 0.064878662 -0.043379923 -0.029917453 0.26793336 -508.10338 0 997700 -508.10338 -508.10338 0.017693081 0.026942294 -0.014532486 0.040669435 -508.10338 0 997800 -508.10338 -508.10338 0.0026101528 0.0093474885 -0.0031345835 0.0016175533 -508.10338 0 997809 -508.10338 -508.10338 -0.0041186936 0.0013029302 -0.014728053 0.0010690415 -508.10338 0 Loop time of 1.53721 on 1 procs for 656 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 = -508.102278653 -508.10338301 -508.10338301 Force two-norm initial, final = 0.443582 1.77586e-05 Force max component initial, final = 0.298027 1.16208e-05 Final line search alpha, max atom move = 1 1.16208e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3583 | 1.3583 | 1.3583 | 0.0 | 88.36 Neigh | 0.038982 | 0.038982 | 0.038982 | 0.0 | 2.54 Comm | 0.031053 | 0.031053 | 0.031053 | 0.0 | 2.02 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.05 Other | | 0.1079 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37506 ave 37506 max 37506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37506 Ave neighs/atom = 323.328 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997809 -508.16126 -508.16126 -83.158763 308.77837 -470.31304 -87.94162 -508.16126 0 997900 -508.1616 -508.1616 -1.3620161 -2.1126947 -2.3813981 0.40804445 -508.1616 0 998000 -508.16161 -508.16161 -0.97896736 -0.7293346 -2.5281179 0.32055039 -508.16161 0 998100 -508.16161 -508.16161 0.1256597 0.092040412 -0.028206966 0.31314565 -508.16161 0 998200 -508.16161 -508.16161 0.0039251944 -0.016220524 -0.032262408 0.060258515 -508.16161 0 998300 -508.16161 -508.16161 -0.049733523 -0.061150781 -0.047021367 -0.041028423 -508.16161 0 998400 -508.16161 -508.16161 -0.0019252676 -0.0019968905 -0.0018858598 -0.0018930525 -508.16161 0 998500 -508.16161 -508.16161 -0.0007354835 -0.0002339284 -0.0022998817 0.0003273596 -508.16161 0 998600 -508.16161 -508.16161 -1.4921787e-07 -2.0522228e-07 -2.0845802e-07 -3.3973316e-08 -508.16161 0 998627 -508.16161 -508.16161 3.6275673e-10 -3.244454e-09 -3.0011062e-09 7.3338304e-09 -508.16161 0 Loop time of 1.87557 on 1 procs for 818 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 = -508.161260622 -508.161609996 -508.161609996 Force two-norm initial, final = 0.456699 1.9594e-11 Force max component initial, final = 0.371058 5.78587e-12 Final line search alpha, max atom move = 1 5.78587e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6949 | 1.6949 | 1.6949 | 0.0 | 90.37 Neigh | 0.024218 | 0.024218 | 0.024218 | 0.0 | 1.29 Comm | 0.037513 | 0.037513 | 0.037513 | 0.0 | 2.00 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.06 Other | | 0.1177 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37298 ave 37298 max 37298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37298 Ave neighs/atom = 321.534 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998627 -508.21518 -508.21518 72.611167 570.11361 -523.94651 171.6664 -508.21518 0 998700 -508.21537 -508.21537 -1.7327866 -1.7486547 -2.1538542 -1.2958509 -508.21537 0 998800 -508.21538 -508.21538 0.36245519 0.92372365 0.43595469 -0.27231278 -508.21538 0 998900 -508.21538 -508.21538 -0.0013049857 0.028944293 -0.036302291 0.0034430408 -508.21538 0 999000 -508.21538 -508.21538 0.00020226433 0.00020713381 0.00020507622 0.00019458297 -508.21538 0 999100 -508.21538 -508.21538 -2.5320278e-11 -9.0956428e-10 7.840014e-09 -7.0064106e-09 -508.21538 0 999166 -508.21538 -508.21538 -2.4686957e-08 -3.2261426e-08 -2.1522529e-08 -2.0276917e-08 -508.21538 0 Loop time of 1.1929 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.215182914 -508.215377716 -508.215377716 Force two-norm initial, final = 0.626522 3.48294e-11 Force max component initial, final = 0.449762 2.54455e-11 Final line search alpha, max atom move = 1 2.54455e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0759 | 1.0759 | 1.0759 | 0.0 | 90.19 Neigh | 0.016382 | 0.016382 | 0.016382 | 0.0 | 1.37 Comm | 0.024222 | 0.024222 | 0.024222 | 0.0 | 2.03 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.05 Other | | 0.07566 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37254 ave 37254 max 37254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37254 Ave neighs/atom = 321.155 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 : 999166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999166 -508.25472 -508.25472 104.64487 637.14553 -549.8972 226.68627 -508.25472 0 999200 -508.25494 -508.25494 -11.128756 -16.337149 0.26945422 -17.318573 -508.25494 0 999300 -508.25496 -508.25496 -0.027118495 -0.13134226 0.30228742 -0.25230064 -508.25496 0 999400 -508.25496 -508.25496 -0.0094171006 -0.00065689956 -0.011808078 -0.015786324 -508.25496 0 999500 -508.25496 -508.25496 -1.6691347e-05 0.0001395619 -0.000249015 5.9379061e-05 -508.25496 0 999600 -508.25496 -508.25496 9.6621878e-08 -3.3703691e-07 3.1787961e-07 3.0902293e-07 -508.25496 0 999700 -508.25496 -508.25496 3.4208892e-08 7.4269449e-08 7.5445509e-09 2.0812678e-08 -508.25496 0 999710 -508.25496 -508.25496 3.7519079e-09 6.5930882e-09 1.7823723e-09 2.8802632e-09 -508.25496 0 Loop time of 1.22863 on 1 procs for 544 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.254723556 -508.254956615 -508.254956615 Force two-norm initial, final = 0.688077 7.93005e-12 Force max component initial, final = 0.502672 5.20048e-12 Final line search alpha, max atom move = 1 5.20048e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1065 | 1.1065 | 1.1065 | 0.0 | 90.06 Neigh | 0.018967 | 0.018967 | 0.018967 | 0.0 | 1.54 Comm | 0.024832 | 0.024832 | 0.024832 | 0.0 | 2.02 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.05 Other | | 0.07753 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37230 ave 37230 max 37230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37230 Ave neighs/atom = 320.948 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999710 -508.27546 -508.27546 58.553662 608.83412 -558.55922 125.38609 -508.27546 0 999800 -508.27564 -508.27564 -6.4327589 -10.872105 0.22939345 -8.6555651 -508.27564 0 999900 -508.27565 -508.27565 0.019229574 -1.884469 3.055626 -1.1134683 -508.27565 0 1000000 -508.27565 -508.27565 -0.014393737 0.35230324 0.11454829 -0.51003274 -508.27565 0 1000100 -508.27565 -508.27565 -0.0094059466 -0.045698799 0.13426917 -0.11678821 -508.27565 0 1000200 -508.27565 -508.27565 0.0002833389 -0.0047265598 0.0026634127 0.0029131637 -508.27565 0 1000300 -508.27565 -508.27565 2.9407348e-05 4.3751439e-05 9.5971212e-05 -5.1500608e-05 -508.27565 0 1000400 -508.27565 -508.27565 -2.2054714e-05 -2.6809074e-05 -1.5240666e-05 -2.4114402e-05 -508.27565 0 1000500 -508.27565 -508.27565 -4.8006389e-09 -9.9004268e-10 -5.3156139e-09 -8.0962601e-09 -508.27565 0 1000539 -508.27565 -508.27565 3.4848094e-09 2.7825736e-09 2.1772049e-09 5.4946497e-09 -508.27565 0 Loop time of 1.88024 on 1 procs for 829 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 = -508.275464336 -508.275648983 -508.275648983 Force two-norm initial, final = 0.659662 1.06921e-11 Force max component initial, final = 0.480378 4.33531e-12 Final line search alpha, max atom move = 1 4.33531e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6998 | 1.6998 | 1.6998 | 0.0 | 90.40 Neigh | 0.022975 | 0.022975 | 0.022975 | 0.0 | 1.22 Comm | 0.037919 | 0.037919 | 0.037919 | 0.0 | 2.02 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.05 Other | | 0.1183 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37274 ave 37274 max 37274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37274 Ave neighs/atom = 321.328 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000539 -508.27481 -508.27481 -14.022058 550.08811 -558.5678 -33.586484 -508.27481 0 1000600 -508.27496 -508.27496 0.1421827 -5.2261937 8.6181885 -2.9654467 -508.27496 0 1000700 -508.27497 -508.27497 -0.37802075 -0.2479787 -0.48717406 -0.3989095 -508.27497 0 1000800 -508.27497 -508.27497 -0.41049856 -0.38269302 -0.82159091 -0.027211754 -508.27497 0 1000900 -508.27497 -508.27497 -0.40821284 -0.65263468 -0.11072573 -0.46127812 -508.27497 0 1001000 -508.27497 -508.27497 -0.035998444 0.030393413 -0.020100287 -0.11828846 -508.27497 0 1001100 -508.27497 -508.27497 -0.017470366 -0.029384196 0.0038741686 -0.026901069 -508.27497 0 1001200 -508.27497 -508.27497 -0.01881591 -0.01707507 -0.026118328 -0.013254332 -508.27497 0 1001300 -508.27497 -508.27497 -0.00037424359 -0.0047051561 -0.0010585208 0.0046409461 -508.27497 0 1001400 -508.27497 -508.27497 8.9475106e-07 -2.2115281e-05 1.0349935e-05 1.44496e-05 -508.27497 0 1001500 -508.27497 -508.27497 2.6133529e-08 1.6724887e-07 -4.5493722e-08 -4.3354562e-08 -508.27497 0 1001600 -508.27497 -508.27497 -5.0656758e-10 -1.6695411e-09 1.4835656e-11 1.3500271e-10 -508.27497 0 1001601 -508.27497 -508.27497 7.3091561e-09 8.2295358e-09 6.4676171e-09 7.2303156e-09 -508.27497 0 Loop time of 2.36657 on 1 procs for 1062 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.274812019 -508.274966063 -508.274966063 Force two-norm initial, final = 0.619269 1.04482e-11 Force max component initial, final = 0.440738 6.49156e-12 Final line search alpha, max atom move = 1 6.49156e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1556 | 2.1556 | 2.1556 | 0.0 | 91.09 Neigh | 0.0084085 | 0.0084085 | 0.0084085 | 0.0 | 0.36 Comm | 0.047253 | 0.047253 | 0.047253 | 0.0 | 2.00 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0013127 | 0.0013127 | 0.0013127 | 0.0 | 0.06 Other | | 0.1537 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37222 ave 37222 max 37222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37222 Ave neighs/atom = 320.879 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001601 -508.25076 -508.25076 -53.406476 496.83109 -554.77546 -102.27506 -508.25076 0 1001700 -508.25091 -508.25091 -0.078819132 -0.67185382 1.5651103 -1.1297139 -508.25091 0 1001800 -508.25091 -508.25091 -0.072255154 -0.13055384 -0.13247895 0.046267334 -508.25091 0 1001900 -508.25091 -508.25091 0.011134614 -0.12747943 -0.022392495 0.18327576 -508.25091 0 1002000 -508.25091 -508.25091 -0.04848809 -0.029246796 -0.070965274 -0.0452522 -508.25091 0 1002100 -508.25091 -508.25091 -1.1392046e-05 -2.1923667e-05 -2.2232344e-06 -1.0029238e-05 -508.25091 0 1002200 -508.25091 -508.25091 3.9296664e-09 1.5940351e-07 -1.8272987e-07 3.5115358e-08 -508.25091 0 1002300 -508.25091 -508.25091 -7.7522164e-10 6.5838952e-09 -7.2590696e-09 -1.6504905e-09 -508.25091 0 1002360 -508.25091 -508.25091 -1.2884451e-09 3.4846556e-09 -1.4938672e-10 -7.2006042e-09 -508.25091 0 Loop time of 1.7097 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.250759853 -508.250908559 -508.250908559 Force two-norm initial, final = 0.593795 6.64137e-12 Force max component initial, final = 0.43774 5.68158e-12 Final line search alpha, max atom move = 1 5.68158e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.55 | 1.55 | 1.55 | 0.0 | 90.66 Neigh | 0.01181 | 0.01181 | 0.01181 | 0.0 | 0.69 Comm | 0.034611 | 0.034611 | 0.034611 | 0.0 | 2.02 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.06 Other | | 0.1121 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37082 ave 37082 max 37082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37082 Ave neighs/atom = 319.672 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002360 -508.20137 -508.20137 -48.250359 414.10932 -544.40019 -14.460204 -508.20137 0 1002400 -508.20163 -508.20163 -0.6413918 -0.33400246 0.29527321 -1.8854462 -508.20163 0 1002500 -508.20163 -508.20163 2.2567091 2.5898196 4.2875103 -0.10720269 -508.20163 0 1002600 -508.20163 -508.20163 0.023165887 0.088977364 -0.20909373 0.18961403 -508.20163 0 1002678 -508.20163 -508.20163 -0.0005013436 0.002576927 0.005098573 -0.0091795308 -508.20163 0 Loop time of 0.726099 on 1 procs for 318 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 = -508.201373789 -508.201634639 -508.201634639 Force two-norm initial, final = 0.544569 1.22868e-05 Force max component initial, final = 0.429537 7.24255e-06 Final line search alpha, max atom move = 1 7.24255e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65732 | 0.65732 | 0.65732 | 0.0 | 90.53 Neigh | 0.0063288 | 0.0063288 | 0.0063288 | 0.0 | 0.87 Comm | 0.014772 | 0.014772 | 0.014772 | 0.0 | 2.03 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.07 Other | | 0.04705 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37066 ave 37066 max 37066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37066 Ave neighs/atom = 319.534 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002678 -508.12568 -508.12568 -35.351413 252.47764 -522.22124 163.68936 -508.12568 0 1002700 -508.12622 -508.12622 4.9455935 17.529762 3.6737771 -6.3667585 -508.12622 0 1002800 -508.12624 -508.12624 -0.64938146 0.62428028 -1.5306149 -1.0418098 -508.12624 0 1002900 -508.12624 -508.12624 0.26091793 0.60210041 -0.2292065 0.40985988 -508.12624 0 1003000 -508.12624 -508.12624 -0.066960777 -0.0445659 -0.21695653 0.060640098 -508.12624 0 1003100 -508.12624 -508.12624 -0.00059384005 0.0059808713 0.0012901368 -0.0090525283 -508.12624 0 1003200 -508.12624 -508.12624 -3.1570062e-06 -5.3837224e-05 4.8350377e-05 -3.9841721e-06 -508.12624 0 1003300 -508.12624 -508.12624 -1.6689362e-08 -2.8939242e-07 2.2835348e-07 1.0970857e-08 -508.12624 0 1003400 -508.12624 -508.12624 1.6002195e-09 1.3637222e-09 1.3430606e-09 2.0938758e-09 -508.12624 0 1003407 -508.12624 -508.12624 6.365469e-09 3.0897529e-09 7.385657e-09 8.620997e-09 -508.12624 0 Loop time of 1.62547 on 1 procs for 729 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.125677112 -508.126236286 -508.126236286 Force two-norm initial, final = 0.489597 9.51647e-12 Force max component initial, final = 0.412031 6.80138e-12 Final line search alpha, max atom move = 1 6.80138e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4554 | 1.4554 | 1.4554 | 0.0 | 89.54 Neigh | 0.031995 | 0.031995 | 0.031995 | 0.0 | 1.97 Comm | 0.033427 | 0.033427 | 0.033427 | 0.0 | 2.06 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.05 Other | | 0.1036 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36962 ave 36962 max 36962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36962 Ave neighs/atom = 318.638 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003407 -508.02411 -508.02411 -21.803628 36.892719 -477.84336 375.53975 -508.02411 0 1003500 -508.02517 -508.02517 -38.767197 -66.991169 -23.636426 -25.673996 -508.02517 0 1003600 -508.02517 -508.02517 -0.22157314 1.3528054 -7.904171 5.8866462 -508.02517 0 1003700 -508.02517 -508.02517 1.1636096 0.61211336 0.80343319 2.0752822 -508.02517 0 1003800 -508.02517 -508.02517 0.0031446816 -0.0072547641 -0.036948649 0.053637457 -508.02517 0 1003900 -508.02517 -508.02517 0.089614491 0.062747635 0.10060367 0.10549217 -508.02517 0 1004000 -508.02517 -508.02517 0.0088705002 0.0090659393 0.0069847047 0.010560857 -508.02517 0 1004100 -508.02517 -508.02517 3.3817095e-05 6.5139517e-05 -7.4311695e-06 4.3742938e-05 -508.02517 0 1004200 -508.02517 -508.02517 -2.6759563e-09 -4.3515333e-08 4.4406512e-08 -8.9190479e-09 -508.02517 0 1004236 -508.02517 -508.02517 -1.2146804e-08 -2.4045465e-08 -9.2774952e-09 -3.1174527e-09 -508.02517 0 Loop time of 1.86111 on 1 procs for 829 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 = -508.024110061 -508.025174382 -508.025174382 Force two-norm initial, final = 0.505572 2.5766e-11 Force max component initial, final = 0.37702 1.89719e-11 Final line search alpha, max atom move = 1 1.89719e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6636 | 1.6636 | 1.6636 | 0.0 | 89.39 Neigh | 0.040233 | 0.040233 | 0.040233 | 0.0 | 2.16 Comm | 0.038285 | 0.038285 | 0.038285 | 0.0 | 2.06 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.06 Other | | 0.1177 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37150 ave 37150 max 37150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37150 Ave neighs/atom = 320.259 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 : 1004236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004236 -507.89968 -507.89968 36.473795 -140.58067 -391.63599 641.63804 -507.89968 0 1004300 -507.9018 -507.9018 44.362272 81.509421 -51.470992 103.04839 -507.9018 0 1004400 -507.90184 -507.90184 -0.30404758 0.75939254 2.2502402 -3.9217755 -507.90184 0 1004500 -507.90184 -507.90184 1.6984854 1.0608894 0.91526046 3.1193063 -507.90184 0 1004600 -507.90184 -507.90184 -0.011808733 0.024570093 -0.017646838 -0.042349456 -507.90184 0 1004700 -507.90184 -507.90184 5.0491766e-05 0.00044816221 0.0033988237 -0.0036955106 -507.90184 0 1004800 -507.90184 -507.90184 -1.0249133e-06 -0.00046035932 0.0006338877 -0.00017660312 -507.90184 0 1004900 -507.90184 -507.90184 1.6581942e-05 2.2596765e-05 1.2788534e-05 1.4360529e-05 -507.90184 0 1005000 -507.90184 -507.90184 -4.7042626e-10 -2.8088772e-08 -3.0409684e-08 5.7087177e-08 -507.90184 0 1005059 -507.90184 -507.90184 1.4718597e-08 2.1819112e-08 3.3507192e-09 1.8985958e-08 -507.90184 0 Loop time of 1.87945 on 1 procs for 823 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 = -507.899684867 -507.901841936 -507.901841936 Force two-norm initial, final = 0.639251 2.55602e-11 Force max component initial, final = 0.506274 1.72189e-11 Final line search alpha, max atom move = 1 1.72189e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6688 | 1.6688 | 1.6688 | 0.0 | 88.79 Neigh | 0.052446 | 0.052446 | 0.052446 | 0.0 | 2.79 Comm | 0.039061 | 0.039061 | 0.039061 | 0.0 | 2.08 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.06 Other | | 0.1179 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37170 ave 37170 max 37170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37170 Ave neighs/atom = 320.431 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005059 -507.76137 -507.76137 170.4871 -203.28522 -262.82606 977.57257 -507.76137 0 1005100 -507.76573 -507.76573 -60.454746 -64.904293 59.754831 -176.21478 -507.76573 0 1005200 -507.76596 -507.76596 -9.0794053 -11.188584 -7.7349189 -8.3147133 -507.76596 0 1005300 -507.76597 -507.76597 -0.09901801 -0.021025905 0.33958963 -0.61561776 -507.76597 0 1005400 -507.76597 -507.76597 -0.60406305 -0.54420451 -0.83227243 -0.43571222 -507.76597 0 1005500 -507.76597 -507.76597 -0.32696736 -0.39981496 -0.39965985 -0.18142727 -507.76597 0 1005600 -507.76597 -507.76597 -0.15649645 -0.23361737 -0.10272603 -0.13314597 -507.76597 0 1005700 -507.76597 -507.76597 -0.033390148 -0.16566057 -0.097592131 0.16308225 -507.76597 0 1005800 -507.76597 -507.76597 -0.008006846 -0.020877381 -0.022614964 0.019471807 -507.76597 0 1005900 -507.76597 -507.76597 -2.106054e-06 -1.4534532e-05 2.1339354e-06 6.082434e-06 -507.76597 0 1006000 -507.76597 -507.76597 -1.1777057e-07 -1.510384e-07 -9.5635851e-08 -1.0663744e-07 -507.76597 0 1006100 -507.76597 -507.76597 1.1237238e-08 -6.8751608e-09 2.1865875e-08 1.8721e-08 -507.76597 0 1006200 -507.76597 -507.76597 8.6156675e-11 -1.8763497e-09 7.0713952e-10 1.4276802e-09 -507.76597 0 1006260 -507.76597 -507.76597 -1.0851597e-09 6.2484219e-11 -8.0427884e-10 -2.5136844e-09 -507.76597 0 Loop time of 3.48279 on 1 procs for 1201 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 = -507.76137128 -507.765966336 -507.765966336 Force two-norm initial, final = 0.864407 2.4877e-12 Force max component initial, final = 0.771425 1.98332e-12 Final line search alpha, max atom move = 1 1.98332e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1177 | 3.1177 | 3.1177 | 0.0 | 89.52 Neigh | 0.049547 | 0.049547 | 0.049547 | 0.0 | 1.42 Comm | 0.078556 | 0.078556 | 0.078556 | 0.0 | 2.26 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.01 Modify | 0.016149 | 0.016149 | 0.016149 | 0.0 | 0.46 Other | | 0.2205 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006260 -507.62438 -507.62438 258.22849 -267.64918 -168.12635 1210.461 -507.62438 0 1006300 -507.63131 -507.63131 -4.119618 -81.869008 -59.830502 129.34066 -507.63131 0 1006400 -507.63157 -507.63157 -1.1734626 4.8045758 -3.7084939 -4.6164698 -507.63157 0 1006500 -507.63157 -507.63157 1.9442841 -2.4851913 5.5390613 2.7789823 -507.63157 0 1006600 -507.63158 -507.63158 -0.50125214 1.9017421 -1.5300787 -1.8754199 -507.63158 0 1006700 -507.63158 -507.63158 0.11768032 -0.64534466 0.81651935 0.18186628 -507.63158 0 1006800 -507.63158 -507.63158 -0.013865546 -0.040851994 -0.079532928 0.078788284 -507.63158 0 1006900 -507.63158 -507.63158 0.00061767327 0.0054364046 -0.0023468293 -0.0012365555 -507.63158 0 1007000 -507.63158 -507.63158 5.7318282e-07 3.8354803e-07 8.2333556e-07 5.1266486e-07 -507.63158 0 1007100 -507.63158 -507.63158 1.0621607e-08 1.3845991e-08 -3.7061865e-09 2.1725016e-08 -507.63158 0 1007156 -507.63158 -507.63158 -8.1811967e-09 -1.0882558e-08 -1.2063158e-08 -1.5978747e-09 -507.63158 0 Loop time of 2.11537 on 1 procs for 896 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 = -507.624376258 -507.631575677 -507.631575677 Force two-norm initial, final = 1.0472 1.30178e-11 Force max component initial, final = 0.955472 9.52575e-12 Final line search alpha, max atom move = 1 9.52575e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.871 | 1.871 | 1.871 | 0.0 | 88.45 Neigh | 0.06273 | 0.06273 | 0.06273 | 0.0 | 2.97 Comm | 0.039805 | 0.039805 | 0.039805 | 0.0 | 1.88 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.05 Other | | 0.1406 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007156 -507.49988 -507.49988 201.22462 -408.60286 -145.25078 1157.5275 -507.49988 0 1007200 -507.50655 -507.50655 -187.16694 -174.62435 -169.65808 -217.2184 -507.50655 0 1007300 -507.50678 -507.50678 -0.77216789 -0.37659586 -0.28282151 -1.6570863 -507.50678 0 1007400 -507.50678 -507.50678 -1.8380817 -2.4307365 -1.2596513 -1.8238573 -507.50678 0 1007500 -507.50678 -507.50678 -0.059081335 -0.35472747 -0.41937626 0.59685972 -507.50678 0 1007600 -507.50678 -507.50678 0.0020847672 0.0024879094 0.00071255404 0.0030538382 -507.50678 0 1007700 -507.50678 -507.50678 1.741844e-05 -5.35058e-05 7.4379762e-05 3.1381359e-05 -507.50678 0 1007800 -507.50678 -507.50678 2.7221489e-07 4.3976024e-07 1.7261456e-07 2.0426987e-07 -507.50678 0 1007885 -507.50678 -507.50678 -1.0410067e-09 -5.565429e-09 -2.4458577e-09 4.8882667e-09 -507.50678 0 Loop time of 1.8449 on 1 procs for 729 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 = -507.499879027 -507.506784456 -507.506784456 Force two-norm initial, final = 1.0346 7.52718e-12 Force max component initial, final = 0.914091 4.39762e-12 Final line search alpha, max atom move = 1 4.39762e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6453 | 1.6453 | 1.6453 | 0.0 | 89.18 Neigh | 0.045121 | 0.045121 | 0.045121 | 0.0 | 2.45 Comm | 0.045959 | 0.045959 | 0.045959 | 0.0 | 2.49 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.05 Other | | 0.1074 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 57 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007885 -507.51869 -507.51869 34.141706 -13.009228 164.66032 -49.225969 -507.51869 0 1007900 -507.51871 -507.51871 -7.9399384 -2.6495269 -11.401071 -9.7692169 -507.51871 0 1008000 -507.51871 -507.51871 1.2503469 -0.61166458 0.86723031 3.4954749 -507.51871 0 1008100 -507.51871 -507.51871 -0.074081115 0.65967154 0.15646609 -1.038381 -507.51871 0 1008200 -507.51871 -507.51871 0.34726417 0.30821847 -0.097076 0.83065004 -507.51871 0 1008300 -507.51871 -507.51871 0.010509082 0.028669594 -0.022948406 0.025806057 -507.51871 0 1008400 -507.51871 -507.51871 7.8070894e-05 8.6901674e-05 -0.00068318732 0.00083049833 -507.51871 0 1008500 -507.51871 -507.51871 1.0212046e-06 3.3912075e-06 -2.6232465e-06 2.2956528e-06 -507.51871 0 1008600 -507.51871 -507.51871 -5.7002016e-09 -3.8291548e-09 -4.5607906e-09 -8.7106596e-09 -507.51871 0 1008700 -507.51871 -507.51871 1.7260658e-09 -2.9220733e-09 1.583879e-09 6.5163918e-09 -507.51871 0 1008732 -507.51871 -507.51871 -3.5244264e-09 -3.7741709e-09 -2.4358364e-09 -4.3632719e-09 -507.51871 0 Loop time of 2.76397 on 1 procs for 847 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 = -507.518693126 -507.518713263 -507.518713263 Force two-norm initial, final = 0.137225 5.19845e-12 Force max component initial, final = 0.130088 3.44726e-12 Final line search alpha, max atom move = 1 3.44726e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5642 | 2.5642 | 2.5642 | 0.0 | 92.77 Neigh | 0.0060282 | 0.0060282 | 0.0060282 | 0.0 | 0.22 Comm | 0.040928 | 0.040928 | 0.040928 | 0.0 | 1.48 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.011859 | 0.011859 | 0.011859 | 0.0 | 0.43 Other | | 0.1407 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008732 -507.40043 -507.40043 96.781929 -541.12041 -125.31194 956.77814 -507.40043 0 1008800 -507.40548 -507.40548 -18.010503 -37.531672 7.499572 -23.999411 -507.40548 0 1008900 -507.40554 -507.40554 -3.6553368 -1.0232958 0.68822312 -10.630938 -507.40554 0 1009000 -507.40554 -507.40554 -2.1094142 -1.2168851 -2.572865 -2.5384925 -507.40554 0 1009100 -507.40554 -507.40554 -1.9027645 -1.9237882 -1.6539939 -2.1305113 -507.40554 0 1009200 -507.40554 -507.40554 0.05715892 0.079789476 0.056868093 0.034819193 -507.40554 0 1009300 -507.40554 -507.40554 1.2426491e-06 -1.8076749e-05 4.9028062e-06 1.690189e-05 -507.40554 0 1009400 -507.40554 -507.40554 -9.2719735e-08 -4.1182741e-06 1.4126476e-05 -1.0286361e-05 -507.40554 0 1009500 -507.40554 -507.40554 -1.7588851e-08 6.0829871e-08 -5.5522495e-08 -5.8073927e-08 -507.40554 0 1009600 -507.40554 -507.40554 -1.9539511e-09 -1.958916e-09 -2.8734477e-09 -1.0294895e-09 -507.40554 0 1009635 -507.40554 -507.40554 -1.7344825e-09 -1.8539215e-09 -1.6472344e-09 -1.7022916e-09 -507.40554 0 Loop time of 3.42011 on 1 procs for 903 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 = -507.400426188 -507.405540219 -507.405540219 Force two-norm initial, final = 0.923806 3.37564e-12 Force max component initial, final = 0.755892 1.46547e-12 Final line search alpha, max atom move = 1 1.46547e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9842 | 2.9842 | 2.9842 | 0.0 | 87.25 Neigh | 0.062155 | 0.062155 | 0.062155 | 0.0 | 1.82 Comm | 0.049555 | 0.049555 | 0.049555 | 0.0 | 1.45 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 0.04 Other | | 0.3227 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 41 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009635 -507.29932 -507.29932 3.2966574 -625.57143 -119.05751 754.51891 -507.29932 0 1009700 -507.30282 -507.30282 4.9734877 19.703621 5.1472793 -9.9304372 -507.30282 0 1009800 -507.3029 -507.3029 -0.1029535 0.49567453 -0.52039105 -0.28414399 -507.3029 0 1009900 -507.3029 -507.3029 -0.693511 -1.5226249 0.10778192 -0.66569001 -507.3029 0 1010000 -507.3029 -507.3029 -0.11533765 -0.16192301 -0.11324216 -0.07084777 -507.3029 0 1010100 -507.3029 -507.3029 -0.028567682 -0.0011082156 -0.055340018 -0.029254811 -507.3029 0 1010200 -507.3029 -507.3029 0.0012499951 -0.0011040087 0.0033398407 0.0015141532 -507.3029 0 1010300 -507.3029 -507.3029 -3.9275457e-05 0.00014240314 -0.00017562234 -8.460717e-05 -507.3029 0 1010350 -507.3029 -507.3029 9.1729125e-06 -2.1056778e-06 2.2995987e-05 6.6284284e-06 -507.3029 0 Loop time of 2.05295 on 1 procs for 715 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 = -507.299317771 -507.302904928 -507.302904928 Force two-norm initial, final = 0.820894 1.90351e-08 Force max component initial, final = 0.596313 1.81769e-08 Final line search alpha, max atom move = 1 1.81769e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7843 | 1.7843 | 1.7843 | 0.0 | 86.91 Neigh | 0.11534 | 0.11534 | 0.11534 | 0.0 | 5.62 Comm | 0.050429 | 0.050429 | 0.050429 | 0.0 | 2.46 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.04 Other | | 0.1018 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010350 -507.21006 -507.21006 -61.988611 -643.85092 -117.57056 575.45565 -507.21006 0 1010400 -507.21235 -507.21235 -12.786954 -31.244698 -13.84527 6.7291047 -507.21235 0 1010500 -507.21244 -507.21244 -0.72325026 -0.31570014 -2.6574355 0.80338491 -507.21244 0 1010600 -507.21244 -507.21244 1.5403495 1.2676342 1.8039687 1.5494457 -507.21244 0 1010700 -507.21244 -507.21244 0.21011276 0.38029307 0.17889569 0.071149527 -507.21244 0 1010800 -507.21244 -507.21244 0.0010640202 -0.007105577 0.011978448 -0.00168081 -507.21244 0 1010845 -507.21244 -507.21244 -0.00017909071 0.00058837489 -0.00035208633 -0.00077356069 -507.21244 0 Loop time of 1.16322 on 1 procs for 495 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.210063845 -507.212443116 -507.212443116 Force two-norm initial, final = 0.720491 8.22216e-07 Force max component initial, final = 0.508993 6.11495e-07 Final line search alpha, max atom move = 1 6.11495e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0149 | 1.0149 | 1.0149 | 0.0 | 87.25 Neigh | 0.050895 | 0.050895 | 0.050895 | 0.0 | 4.38 Comm | 0.024924 | 0.024924 | 0.024924 | 0.0 | 2.14 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.06 Other | | 0.07165 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010845 -507.13483 -507.13483 -91.282882 -580.95163 -122.61603 429.71901 -507.13483 0 1010900 -507.13628 -507.13628 -31.478118 -21.570765 -59.74528 -13.118308 -507.13628 0 1011000 -507.13631 -507.13631 0.065456279 0.79708344 0.18013202 -0.78084662 -507.13631 0 1011100 -507.13631 -507.13631 0.2534666 0.26721753 0.238713 0.25446927 -507.13631 0 1011200 -507.13631 -507.13631 0.14569202 0.15274291 0.13304252 0.15129061 -507.13631 0 1011300 -507.13631 -507.13631 0.00069383649 0.00056809446 0.00099154763 0.00052186738 -507.13631 0 1011327 -507.13631 -507.13631 -0.0023927569 -0.0029005231 -0.0017034054 -0.0025743421 -507.13631 0 Loop time of 2.16486 on 1 procs for 482 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 = -507.134826954 -507.136314558 -507.136314558 Force two-norm initial, final = 0.60361 3.36794e-06 Force max component initial, final = 0.459365 2.2942e-06 Final line search alpha, max atom move = 1 2.2942e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8878 | 1.8878 | 1.8878 | 0.0 | 87.20 Neigh | 0.07848 | 0.07848 | 0.07848 | 0.0 | 3.63 Comm | 0.035085 | 0.035085 | 0.035085 | 0.0 | 1.62 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.03 Other | | 0.1627 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011327 -507.07577 -507.07577 -78.744996 -436.69422 -119.56196 320.02119 -507.07577 0 1011400 -507.07664 -507.07664 8.2813784 27.718674 -9.8543262 6.9797873 -507.07664 0 1011500 -507.07665 -507.07665 -2.3590978 -3.0703174 -2.041577 -1.965399 -507.07665 0 1011600 -507.07665 -507.07665 -0.8920574 -1.1881853 -1.5335607 0.045573799 -507.07665 0 1011700 -507.07665 -507.07665 0.0020550813 0.075335531 -0.093496832 0.024326545 -507.07665 0 1011800 -507.07665 -507.07665 -0.0022255918 -0.003075299 -0.0032072836 -0.00039419291 -507.07665 0 1011867 -507.07665 -507.07665 8.6815527e-06 2.2215099e-05 3.9758749e-05 -3.592919e-05 -507.07665 0 Loop time of 1.89152 on 1 procs for 540 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 = -507.075774347 -507.076650294 -507.076650294 Force two-norm initial, final = 0.457423 8.57219e-08 Force max component initial, final = 0.345352 3.14444e-08 Final line search alpha, max atom move = 1 3.14444e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7132 | 1.7132 | 1.7132 | 0.0 | 90.57 Neigh | 0.036547 | 0.036547 | 0.036547 | 0.0 | 1.93 Comm | 0.044679 | 0.044679 | 0.044679 | 0.0 | 2.36 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.04 Other | | 0.09617 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011867 -507.03466 -507.03466 -34.916558 -242.74034 -98.624538 236.61521 -507.03466 0 1011900 -507.03509 -507.03509 -2.279758 -5.6286184 2.594377 -3.8050326 -507.03509 0 1012000 -507.03512 -507.03512 1.2004027 1.2126471 1.818825 0.56973595 -507.03512 0 1012100 -507.03512 -507.03512 -0.01169675 -0.022508657 -0.017326288 0.004744696 -507.03512 0 1012200 -507.03512 -507.03512 -0.012908666 -0.03704307 -0.026394231 0.024711303 -507.03512 0 1012300 -507.03512 -507.03512 4.0150409e-07 1.2997468e-06 -1.2962547e-07 3.4390947e-08 -507.03512 0 1012400 -507.03512 -507.03512 4.4468588e-09 1.0619069e-08 -3.7348671e-09 6.4563742e-09 -507.03512 0 1012447 -507.03512 -507.03512 5.6544289e-09 2.9524081e-10 7.9113537e-09 8.7566922e-09 -507.03512 0 Loop time of 2.21965 on 1 procs for 580 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 = -507.034656265 -507.035122074 -507.035122074 Force two-norm initial, final = 0.294794 1.07862e-11 Force max component initial, final = 0.19199 6.92584e-12 Final line search alpha, max atom move = 1 6.92584e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0466 | 2.0466 | 2.0466 | 0.0 | 92.20 Neigh | 0.033665 | 0.033665 | 0.033665 | 0.0 | 1.52 Comm | 0.029531 | 0.029531 | 0.029531 | 0.0 | 1.33 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.04 Other | | 0.1089 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012447 -507.01203 -507.01203 -0.47375153 -80.106389 -71.044543 149.72968 -507.01203 0 1012500 -507.0122 -507.0122 -0.99286356 -0.28591868 -1.4632139 -1.2294581 -507.0122 0 1012600 -507.0122 -507.0122 -0.28446284 -0.38662575 -1.4083963 0.94163349 -507.0122 0 1012700 -507.0122 -507.0122 -0.022586918 -0.047250344 -0.036956523 0.016446114 -507.0122 0 1012800 -507.0122 -507.0122 -0.020644245 -0.17389094 0.30758952 -0.19563132 -507.0122 0 1012900 -507.0122 -507.0122 -7.47812e-06 3.2904679e-05 -3.2152866e-05 -2.3186173e-05 -507.0122 0 1013000 -507.0122 -507.0122 -9.459397e-07 -1.0729801e-06 -7.8562416e-07 -9.7921489e-07 -507.0122 0 1013034 -507.0122 -507.0122 -9.6794977e-10 -1.5383263e-09 8.8116946e-10 -2.2466925e-09 -507.0122 0 Loop time of 1.84071 on 1 procs for 587 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 = -507.012026756 -507.012198411 -507.012198411 Force two-norm initial, final = 0.156155 8.72969e-12 Force max component initial, final = 0.118439 1.91144e-12 Final line search alpha, max atom move = 1 1.91144e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.676 | 1.676 | 1.676 | 0.0 | 91.05 Neigh | 0.010072 | 0.010072 | 0.010072 | 0.0 | 0.55 Comm | 0.029114 | 0.029114 | 0.029114 | 0.0 | 1.58 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.04 Other | | 0.1245 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013034 -507.00686 -507.00686 4.1918941 19.021821 -48.731284 42.285145 -507.00686 0 1013100 -507.00688 -507.00688 -0.021800922 0.1090347 -0.19426267 0.019825207 -507.00688 0 1013200 -507.00688 -507.00688 -0.0041917633 -0.011843948 -0.01661952 0.015888178 -507.00688 0 1013300 -507.00688 -507.00688 -0.00010122047 0.00047822295 0.0003590936 -0.001140978 -507.00688 0 1013400 -507.00688 -507.00688 1.7647884e-07 2.8247611e-07 -1.8522439e-07 4.321848e-07 -507.00688 0 1013479 -507.00688 -507.00688 1.3158085e-07 1.1927109e-07 7.6379031e-08 1.9909244e-07 -507.00688 0 Loop time of 1.48838 on 1 procs for 445 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 = -507.006860663 -507.006875083 -507.006875083 Force two-norm initial, final = 0.0556226 2.41589e-10 Force max component initial, final = 0.0385504 1.57499e-10 Final line search alpha, max atom move = 1 1.57499e-10 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3576 | 1.3576 | 1.3576 | 0.0 | 91.22 Neigh | 0.0038798 | 0.0038798 | 0.0038798 | 0.0 | 0.26 Comm | 0.038867 | 0.038867 | 0.038867 | 0.0 | 2.61 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.04 Other | | 0.08733 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37282 ave 37282 max 37282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37282 Ave neighs/atom = 321.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013479 -507.01902 -507.01902 5.6991924 119.45366 -27.884543 -74.471541 -507.01902 0 1013500 -507.01907 -507.01907 -3.7116774 -1.5060205 -3.364484 -6.2645277 -507.01907 0 1013600 -507.01908 -507.01908 1.2001275 0.13499767 0.90358254 2.5618022 -507.01908 0 1013700 -507.01908 -507.01908 -1.1197922 -0.30085524 -2.4023381 -0.65618319 -507.01908 0 1013800 -507.01908 -507.01908 -0.18442314 0.19463485 -0.51292404 -0.23498023 -507.01908 0 1013900 -507.01908 -507.01908 0.0035254906 -0.0019015596 0.010286551 0.0021914805 -507.01908 0 1014000 -507.01908 -507.01908 5.3860879e-05 -0.00046892218 0.00046073344 0.00016977137 -507.01908 0 1014100 -507.01908 -507.01908 8.2036898e-07 9.9119086e-07 8.9378519e-07 5.7613089e-07 -507.01908 0 1014200 -507.01908 -507.01908 -8.7668976e-08 -2.0088481e-07 -2.9604898e-08 -3.2517218e-08 -507.01908 0 1014300 -507.01908 -507.01908 4.212816e-09 4.6920337e-09 4.3518045e-09 3.59461e-09 -507.01908 0 1014324 -507.01908 -507.01908 8.5089576e-09 1.9874603e-08 9.180246e-10 4.734245e-09 -507.01908 0 Loop time of 3.49491 on 1 procs for 845 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 = -507.01902096 -507.019076738 -507.019076738 Force two-norm initial, final = 0.117964 1.68538e-11 Force max component initial, final = 0.0944999 1.57216e-11 Final line search alpha, max atom move = 1 1.57216e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2306 | 3.2306 | 3.2306 | 0.0 | 92.44 Neigh | 0.0066993 | 0.0066993 | 0.0066993 | 0.0 | 0.19 Comm | 0.08174 | 0.08174 | 0.08174 | 0.0 | 2.34 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.03 Other | | 0.1746 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014324 -507.05055 -507.05055 2.3405383 212.73787 0.9496083 -206.66586 -507.05055 0 1014400 -507.05085 -507.05085 -11.95266 -27.168918 -6.1045146 -2.5845478 -507.05085 0 1014500 -507.05086 -507.05086 2.543404 5.5026721 3.5119333 -1.3843933 -507.05086 0 1014600 -507.05086 -507.05086 -0.550712 -0.39510971 -1.4269083 0.16988203 -507.05086 0 1014700 -507.05086 -507.05086 -0.0037319756 -0.0019014462 0.058376925 -0.067671406 -507.05086 0 1014800 -507.05086 -507.05086 -8.2162123e-06 -1.3339832e-05 -2.3083428e-05 1.1774623e-05 -507.05086 0 1014900 -507.05086 -507.05086 -4.381994e-09 -6.2090466e-09 -1.1813762e-08 4.8768265e-09 -507.05086 0 1015000 -507.05086 -507.05086 -1.1796088e-08 -2.1375877e-08 -7.4528281e-09 -6.559558e-09 -507.05086 0 1015021 -507.05086 -507.05086 -8.524795e-09 -6.0174697e-10 -1.9749304e-08 -5.223334e-09 -507.05086 0 Loop time of 2.93268 on 1 procs for 697 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 = -507.050546212 -507.050857921 -507.050857921 Force two-norm initial, final = 0.245874 1.62231e-11 Force max component initial, final = 0.16829 1.56222e-11 Final line search alpha, max atom move = 1 1.56222e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5943 | 2.5943 | 2.5943 | 0.0 | 88.46 Neigh | 0.14786 | 0.14786 | 0.14786 | 0.0 | 5.04 Comm | 0.04246 | 0.04246 | 0.04246 | 0.0 | 1.45 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.03 Other | | 0.1471 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015021 -507.10297 -507.10297 22.709403 363.70429 34.638986 -330.21507 -507.10297 0 1015100 -507.10369 -507.10369 10.60883 9.5000725 20.259956 2.0664603 -507.10369 0 1015200 -507.10369 -507.10369 -0.088020088 -0.13538636 -0.01475086 -0.11392305 -507.10369 0 1015300 -507.10369 -507.10369 -0.013952668 0.017609294 0.0069198658 -0.066387165 -507.10369 0 1015400 -507.10369 -507.10369 0.049095813 0.057514855 0.049095291 0.040677292 -507.10369 0 1015500 -507.10369 -507.10369 0.00096085965 0.00082867366 0.0012398052 0.00081410006 -507.10369 0 1015581 -507.10369 -507.10369 -3.9029857e-05 -3.3164369e-05 -4.2407436e-05 -4.1517765e-05 -507.10369 0 Loop time of 2.38993 on 1 procs for 560 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 = -507.102968012 -507.103693922 -507.103693922 Force two-norm initial, final = 0.405051 5.56326e-08 Force max component initial, final = 0.287683 3.3541e-08 Final line search alpha, max atom move = 1 3.3541e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0945 | 2.0945 | 2.0945 | 0.0 | 87.64 Neigh | 0.040011 | 0.040011 | 0.040011 | 0.0 | 1.67 Comm | 0.069013 | 0.069013 | 0.069013 | 0.0 | 2.89 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.03 Other | | 0.1856 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015581 -507.17586 -507.17586 37.733244 509.58473 57.885448 -454.27045 -507.17586 0 1015600 -507.17701 -507.17701 -10.429028 -21.153754 -24.341841 14.208512 -507.17701 0 1015700 -507.17715 -507.17715 1.4649946 3.0357204 -0.023318031 1.3825814 -507.17715 0 1015800 -507.17716 -507.17716 -0.68086262 -0.2902899 -0.88684759 -0.86545037 -507.17716 0 1015900 -507.17716 -507.17716 0.042594908 0.071655645 -0.055952237 0.11208132 -507.17716 0 1016000 -507.17716 -507.17716 0.00055605095 0.00061256521 0.00052979434 0.00052579329 -507.17716 0 1016100 -507.17716 -507.17716 -8.2517673e-07 -2.2851349e-06 -1.9079675e-07 4.0148061e-10 -507.17716 0 1016200 -507.17716 -507.17716 9.2731121e-09 1.0838287e-08 1.2293454e-08 4.6875955e-09 -507.17716 0 1016300 -507.17716 -507.17716 -1.7616352e-09 1.7303373e-09 -3.167535e-09 -3.847708e-09 -507.17716 0 1016317 -507.17716 -507.17716 7.3007181e-10 1.23897e-08 2.5755698e-09 -1.2775055e-08 -507.17716 0 Loop time of 3.18932 on 1 procs for 736 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 = -507.175859872 -507.177157173 -507.177157173 Force two-norm initial, final = 0.561661 1.42803e-11 Force max component initial, final = 0.403013 1.01038e-11 Final line search alpha, max atom move = 1 1.01038e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.854 | 2.854 | 2.854 | 0.0 | 89.49 Neigh | 0.092005 | 0.092005 | 0.092005 | 0.0 | 2.88 Comm | 0.077818 | 0.077818 | 0.077818 | 0.0 | 2.44 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.03 Other | | 0.1644 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016317 -507.26757 -507.26757 27.007727 605.05771 62.841866 -586.87639 -507.26757 0 1016400 -507.26964 -507.26964 -6.3780823 2.2205883 -9.9517821 -11.403053 -507.26964 0 1016500 -507.26965 -507.26965 -0.79819065 0.32153965 -2.6375425 -0.078569059 -507.26965 0 1016600 -507.26965 -507.26965 -0.99920583 -0.67945494 -0.45984049 -1.8583221 -507.26965 0 1016700 -507.26965 -507.26965 0.058304076 -0.065710223 0.17025043 0.070372022 -507.26965 0 1016800 -507.26965 -507.26965 -1.2452996e-05 4.9129498e-05 -0.00010763602 2.1147535e-05 -507.26965 0 1016900 -507.26965 -507.26965 -1.0711391e-06 -6.9331097e-07 -1.3159368e-06 -1.2041696e-06 -507.26965 0 1017000 -507.26965 -507.26965 3.2907512e-08 1.7512155e-08 4.6534331e-08 3.4676051e-08 -507.26965 0 1017100 -507.26965 -507.26965 -9.8675803e-09 -1.8258121e-08 -1.539561e-08 4.0509899e-09 -507.26965 0 1017112 -507.26965 -507.26965 -2.5672969e-09 -4.0499094e-09 -2.6243265e-09 -1.0276548e-09 -507.26965 0 Loop time of 3.28497 on 1 procs for 795 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 = -507.267572867 -507.269646206 -507.269646206 Force two-norm initial, final = 0.693979 6.87068e-12 Force max component initial, final = 0.478435 3.20114e-12 Final line search alpha, max atom move = 1 3.20114e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9643 | 2.9643 | 2.9643 | 0.0 | 90.24 Neigh | 0.064191 | 0.064191 | 0.064191 | 0.0 | 1.95 Comm | 0.089687 | 0.089687 | 0.089687 | 0.0 | 2.73 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.03 Other | | 0.1656 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 31 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017112 -507.376 -507.376 -14.31889 635.11653 63.429864 -741.50307 -507.376 0 1017200 -507.3791 -507.3791 -65.374566 -82.427766 -133.24708 19.551146 -507.3791 0 1017300 -507.37912 -507.37912 -2.1454471 -4.6185638 1.389266 -3.2070433 -507.37912 0 1017400 -507.37912 -507.37912 1.1179176 0.34901507 1.8431437 1.1615941 -507.37912 0 1017500 -507.37912 -507.37912 -0.39438133 -0.71366803 -0.14742673 -0.32204924 -507.37912 0 1017600 -507.37912 -507.37912 -0.16105351 -0.16697964 -0.17242789 -0.14375301 -507.37912 0 1017700 -507.37912 -507.37912 0.0047093645 -0.0019906351 0.010066518 0.0060522112 -507.37912 0 1017800 -507.37912 -507.37912 0.0076447793 0.020599875 -0.0092962575 0.01163072 -507.37912 0 1017900 -507.37912 -507.37912 -9.750225e-06 -6.489368e-06 -1.1140506e-05 -1.1620801e-05 -507.37912 0 1017936 -507.37912 -507.37912 3.1985113e-05 2.2367519e-05 6.5244365e-05 8.3434558e-06 -507.37912 0 Loop time of 3.44207 on 1 procs for 824 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 = -507.375997588 -507.379116084 -507.379116084 Force two-norm initial, final = 0.806279 5.50192e-08 Force max component initial, final = 0.586201 5.15723e-08 Final line search alpha, max atom move = 1 5.15723e-08 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0438 | 3.0438 | 3.0438 | 0.0 | 88.43 Neigh | 0.09673 | 0.09673 | 0.09673 | 0.0 | 2.81 Comm | 0.079326 | 0.079326 | 0.079326 | 0.0 | 2.30 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.03 Other | | 0.221 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017936 -507.49928 -507.49928 -97.174505 595.06559 66.960502 -953.54961 -507.49928 0 1018000 -507.50381 -507.50381 22.851485 38.779062 44.134612 -14.359218 -507.50381 0 1018100 -507.50391 -507.50391 0.00081503258 1.2869807 -0.27209005 -1.0124455 -507.50391 0 1018200 -507.50391 -507.50391 -0.83605571 -0.49206078 -1.7197238 -0.29638253 -507.50391 0 1018300 -507.50391 -507.50391 -0.7174811 -0.56447988 -1.0715447 -0.51641877 -507.50391 0 1018400 -507.50391 -507.50391 -0.0065100077 0.0015878146 -0.011235185 -0.0098826527 -507.50391 0 1018500 -507.50391 -507.50391 -0.00012373223 -0.0002006457 -6.7894003e-05 -0.00010265698 -507.50391 0 1018600 -507.50391 -507.50391 -2.2026369e-06 -2.7514364e-06 -1.5603875e-06 -2.2960869e-06 -507.50391 0 1018700 -507.50391 -507.50391 1.9381873e-09 6.2559492e-09 3.0420119e-09 -3.4833992e-09 -507.50391 0 1018745 -507.50391 -507.50391 1.3618332e-09 3.5179131e-09 -8.9260265e-10 1.4601891e-09 -507.50391 0 Loop time of 3.53568 on 1 procs for 809 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 = -507.499277355 -507.503914491 -507.503914491 Force two-norm initial, final = 0.930371 6.02516e-12 Force max component initial, final = 0.753641 2.77896e-12 Final line search alpha, max atom move = 1 2.77896e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1962 | 3.1962 | 3.1962 | 0.0 | 90.40 Neigh | 0.088421 | 0.088421 | 0.088421 | 0.0 | 2.50 Comm | 0.060526 | 0.060526 | 0.060526 | 0.0 | 1.71 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.03 Other | | 0.1893 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018745 -507.63697 -507.63697 -210.39264 497.69017 67.334033 -1196.2021 -507.63697 0 1018800 -507.64328 -507.64328 -2.3883607 -2.4972284 -9.8444533 5.1765996 -507.64328 0 1018900 -507.64346 -507.64346 0.1527678 -3.2840702 1.7651179 1.9772557 -507.64346 0 1019000 -507.64346 -507.64346 -0.063066208 0.73791604 -0.312566 -0.61454866 -507.64346 0 1019100 -507.64346 -507.64346 0.058218939 0.059463636 0.055385326 0.059807855 -507.64346 0 1019200 -507.64346 -507.64346 0.0022706712 -0.018393456 0.042486897 -0.017281427 -507.64346 0 1019300 -507.64346 -507.64346 0.00033705552 -0.00020104146 -0.003264325 0.004476533 -507.64346 0 1019400 -507.64346 -507.64346 4.7406205e-05 -3.6048041e-05 0.00022314406 -4.4877401e-05 -507.64346 0 1019500 -507.64346 -507.64346 -3.3319832e-06 -3.6442799e-06 -3.6118766e-06 -2.7397932e-06 -507.64346 0 1019600 -507.64346 -507.64346 -4.9504572e-08 4.538916e-08 -7.5404471e-08 -1.1849841e-07 -507.64346 0 1019613 -507.64346 -507.64346 5.3680822e-09 7.4676044e-09 5.4082537e-09 3.2283884e-09 -507.64346 0 Loop time of 3.72211 on 1 procs for 868 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 = -507.636969474 -507.643462249 -507.643462249 Force two-norm initial, final = 1.07243 1.22376e-11 Force max component initial, final = 0.945108 5.8967e-12 Final line search alpha, max atom move = 1 5.8967e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3235 | 3.3235 | 3.3235 | 0.0 | 89.29 Neigh | 0.18263 | 0.18263 | 0.18263 | 0.0 | 4.91 Comm | 0.058069 | 0.058069 | 0.058069 | 0.0 | 1.56 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.03 Other | | 0.1565 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 1019613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019613 -507.78918 -507.78918 -309.5642 366.72319 59.090458 -1354.5062 -507.78918 0 1019700 -507.7966 -507.7966 -11.524129 -16.160385 -0.80009819 -17.611904 -507.7966 0 1019800 -507.79665 -507.79665 0.79164841 0.48029522 2.37186 -0.47721004 -507.79665 0 1019900 -507.79666 -507.79666 -0.49945361 -0.48970551 -0.39808283 -0.6105725 -507.79666 0 1020000 -507.79666 -507.79666 -0.002579186 -0.0049013711 -0.0011271706 -0.0017090162 -507.79666 0 1020100 -507.79666 -507.79666 -2.3872089e-07 -3.4994801e-08 -3.7882916e-08 -6.4328496e-07 -507.79666 0 1020145 -507.79666 -507.79666 -3.758909e-09 1.5295432e-09 2.1463134e-09 -1.4952584e-08 -507.79666 0 Loop time of 2.29906 on 1 procs for 532 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 = -507.789184189 -507.796655707 -507.796655707 Force two-norm initial, final = 1.1621 2.33886e-11 Force max component initial, final = 1.06975 1.18105e-11 Final line search alpha, max atom move = 1 1.18105e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9861 | 1.9861 | 1.9861 | 0.0 | 86.39 Neigh | 0.14977 | 0.14977 | 0.14977 | 0.0 | 6.51 Comm | 0.039901 | 0.039901 | 0.039901 | 0.0 | 1.74 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.03 Other | | 0.1226 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 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 : 1020145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020145 -507.94964 -507.94964 -284.38393 296.08413 103.7198 -1252.9557 -507.94964 0 1020200 -507.95512 -507.95512 29.44574 -14.428993 -36.139522 138.90573 -507.95512 0 1020300 -507.95525 -507.95525 4.6709602 7.8964452 5.7293085 0.38712687 -507.95525 0 1020400 -507.95526 -507.95526 0.94691766 -1.3894047 -2.698036 6.9281937 -507.95526 0 1020500 -507.95527 -507.95527 -1.3693443 -1.1815662 -0.68405843 -2.2424083 -507.95527 0 1020600 -507.95527 -507.95527 0.60793334 0.62761814 -0.44636389 1.6425458 -507.95527 0 1020700 -507.95527 -507.95527 0.058358757 0.042547742 0.034391875 0.098136652 -507.95527 0 1020800 -507.95527 -507.95527 0.039517092 0.078714386 0.013099614 0.026737276 -507.95527 0 1020900 -507.95527 -507.95527 0.00052994706 0.00086826889 -0.00057720861 0.0012987809 -507.95527 0 1021000 -507.95527 -507.95527 2.1368661e-08 2.5369276e-08 1.8950657e-08 1.9786051e-08 -507.95527 0 1021089 -507.95527 -507.95527 9.6339401e-09 4.5070894e-09 1.6248597e-08 8.1461336e-09 -507.95527 0 Loop time of 4.21155 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 = -507.949636267 -507.95526733 -507.95526733 Force two-norm initial, final = 1.068 1.60952e-11 Force max component initial, final = 0.989151 1.28238e-11 Final line search alpha, max atom move = 1 1.28238e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6694 | 3.6694 | 3.6694 | 0.0 | 87.13 Neigh | 0.21634 | 0.21634 | 0.21634 | 0.0 | 5.14 Comm | 0.14777 | 0.14777 | 0.14777 | 0.0 | 3.51 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.03 Other | | 0.1766 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37266 ave 37266 max 37266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37266 Ave neighs/atom = 321.259 Neighbor list builds = 160 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 : 1021089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021089 -508.10342 -508.10342 -271.60104 154.26809 156.30072 -1125.3719 -508.10342 0 1021100 -508.10648 -508.10648 86.433137 60.843552 -75.591037 274.0469 -508.10648 0 1021200 -508.10742 -508.10742 7.5270168 -1.3393708 12.008585 11.911836 -508.10742 0 1021300 -508.10743 -508.10743 -6.7746493 -5.5650609 -9.3619421 -5.3969449 -508.10743 0 1021400 -508.10743 -508.10743 2.1333157 1.9952611 2.8471303 1.5575559 -508.10743 0 1021500 -508.10743 -508.10743 0.10527199 0.04482613 0.18827957 0.082710262 -508.10743 0 1021600 -508.10743 -508.10743 0.0027133248 -0.0010710313 0.0035942999 0.0056167057 -508.10743 0 1021700 -508.10743 -508.10743 -0.0068428183 -0.0030407369 -0.011971001 -0.0055167169 -508.10743 0 1021800 -508.10743 -508.10743 -3.2512197e-07 1.4897004e-07 -4.7856038e-07 -6.4577556e-07 -508.10743 0 1021808 -508.10743 -508.10743 7.2708811e-07 0.00019970284 0.00041279647 -0.00061031805 -508.10743 0 Loop time of 3.05207 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 = -508.103420074 -508.107433071 -508.107433071 Force two-norm initial, final = 0.94595 6.05832e-07 Force max component initial, final = 0.888183 4.81764e-07 Final line search alpha, max atom move = 1 4.81764e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6732 | 2.6732 | 2.6732 | 0.0 | 87.59 Neigh | 0.15098 | 0.15098 | 0.15098 | 0.0 | 4.95 Comm | 0.043974 | 0.043974 | 0.043974 | 0.0 | 1.44 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.03 Other | | 0.1828 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37266 ave 37266 max 37266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37266 Ave neighs/atom = 321.259 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021808 -508.24069 -508.24069 -270.26126 -59.14375 244.70108 -996.34112 -508.24069 0 1021900 -508.24339 -508.24339 6.886987 -11.296812 6.6301615 25.327612 -508.24339 0 1022000 -508.24342 -508.24342 2.2615103 2.2726558 3.0187416 1.4931336 -508.24342 0 1022100 -508.24342 -508.24342 0.73308011 1.1622079 -0.74912306 1.7861555 -508.24342 0 1022200 -508.24342 -508.24342 0.53458653 0.50092065 0.49463858 0.60820037 -508.24342 0 1022300 -508.24342 -508.24342 -0.069372866 0.029301526 -0.32940801 0.091987888 -508.24342 0 1022400 -508.24342 -508.24342 -0.050000967 0.0063954259 -0.045214522 -0.11118381 -508.24342 0 1022500 -508.24342 -508.24342 0.0012915651 0.001629964 0.014699049 -0.012454317 -508.24342 0 1022600 -508.24342 -508.24342 -1.1670137e-07 9.2206294e-07 8.10279e-07 -2.0824461e-06 -508.24342 0 1022700 -508.24342 -508.24342 -1.1983334e-08 -1.3671366e-08 -1.7907142e-08 -4.3714946e-09 -508.24342 0 1022715 -508.24342 -508.24342 -1.6030255e-08 4.2696724e-09 -8.5962853e-09 -4.3764153e-08 -508.24342 0 Loop time of 3.90514 on 1 procs for 907 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 = -508.240689888 -508.243422474 -508.243422474 Force two-norm initial, final = 0.84193 3.65841e-11 Force max component initial, final = 0.786186 3.45381e-11 Final line search alpha, max atom move = 1 3.45381e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.559 | 3.559 | 3.559 | 0.0 | 91.14 Neigh | 0.11379 | 0.11379 | 0.11379 | 0.0 | 2.91 Comm | 0.051957 | 0.051957 | 0.051957 | 0.0 | 1.33 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.03 Other | | 0.179 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 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 : 1022715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022715 -508.35401 -508.35401 -292.11401 -331.1575 323.58031 -868.76486 -508.35401 0 1022800 -508.35592 -508.35592 18.015512 3.9154599 9.3971954 40.733882 -508.35592 0 1022900 -508.35592 -508.35592 -0.54149998 -1.5589786 0.19890399 -0.26442538 -508.35592 0 1023000 -508.35592 -508.35592 -0.39894107 -0.0083671732 0.15764281 -1.3460989 -508.35592 0 1023100 -508.35592 -508.35592 0.068171302 0.1027665 0.054520815 0.047226591 -508.35592 0 1023200 -508.35592 -508.35592 -6.9298022e-06 0.00089328843 -0.0027014392 0.0017873614 -508.35592 0 1023300 -508.35592 -508.35592 5.5027242e-05 2.9493237e-05 5.6953791e-05 7.8634698e-05 -508.35592 0 1023400 -508.35592 -508.35592 1.1034747e-08 -8.8881311e-08 6.3640631e-08 5.8344922e-08 -508.35592 0 1023500 -508.35592 -508.35592 -1.695642e-08 -3.1452909e-08 8.6165961e-09 -2.8032945e-08 -508.35592 0 1023515 -508.35592 -508.35592 3.0967662e-09 6.8644331e-09 1.2210304e-09 1.2048352e-09 -508.35592 0 Loop time of 3.37211 on 1 procs for 800 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 = -508.354008794 -508.355924504 -508.355924504 Force two-norm initial, final = 0.797842 1.02698e-11 Force max component initial, final = 0.685402 5.41531e-12 Final line search alpha, max atom move = 1 5.41531e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9453 | 2.9453 | 2.9453 | 0.0 | 87.34 Neigh | 0.065855 | 0.065855 | 0.065855 | 0.0 | 1.95 Comm | 0.089995 | 0.089995 | 0.089995 | 0.0 | 2.67 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.01317 | 0.01317 | 0.01317 | 0.0 | 0.39 Other | | 0.2576 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023515 -508.43888 -508.43888 -280.25705 -539.30262 382.21441 -683.68293 -508.43888 0 1023600 -508.44007 -508.44007 9.4428981 9.7986058 2.5283687 16.00172 -508.44007 0 1023700 -508.44008 -508.44008 -0.67289687 -1.4013235 -0.78463442 0.16726729 -508.44008 0 1023800 -508.44008 -508.44008 0.35996594 -0.15089735 0.6195897 0.61120548 -508.44008 0 1023900 -508.44008 -508.44008 0.12441398 0.42373626 -0.085165204 0.034670891 -508.44008 0 1024000 -508.44008 -508.44008 0.00010652227 -0.00044733486 0.00076909473 -2.19305e-06 -508.44008 0 1024100 -508.44008 -508.44008 1.0545242e-07 6.2823548e-08 -6.0158828e-09 2.5954958e-07 -508.44008 0 1024200 -508.44008 -508.44008 -7.5997747e-08 -6.0102102e-08 -8.2509027e-08 -8.5382111e-08 -508.44008 0 1024268 -508.44008 -508.44008 -3.1832207e-09 -7.7633264e-10 -4.0025735e-10 -8.373072e-09 -508.44008 0 Loop time of 3.16676 on 1 procs for 753 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 = -508.438876117 -508.440082812 -508.440082812 Force two-norm initial, final = 0.762524 7.09527e-12 Force max component initial, final = 0.539292 6.60501e-12 Final line search alpha, max atom move = 1 6.60501e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7744 | 2.7744 | 2.7744 | 0.0 | 87.61 Neigh | 0.10528 | 0.10528 | 0.10528 | 0.0 | 3.32 Comm | 0.048263 | 0.048263 | 0.048263 | 0.0 | 1.52 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.03 Other | | 0.2377 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37234 ave 37234 max 37234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37234 Ave neighs/atom = 320.983 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024268 -508.49168 -508.49168 -194.29648 -613.95266 436.23541 -405.17221 -508.49168 0 1024300 -508.49216 -508.49216 -1.2139708 1.4898446 -10.797079 5.6653215 -508.49216 0 1024400 -508.49219 -508.49219 -0.33318229 -0.20733113 0.54195425 -1.33417 -508.49219 0 1024500 -508.49219 -508.49219 2.0826547 2.6244583 1.5333989 2.0901069 -508.49219 0 1024600 -508.49219 -508.49219 -0.14745166 -0.16221619 -0.44467769 0.16453889 -508.49219 0 1024626 -508.49219 -508.49219 -0.23360145 -0.24854014 -0.23988288 -0.21238132 -508.49219 0 Loop time of 1.53143 on 1 procs for 358 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 = -508.491683579 -508.492194375 -508.492194375 Force two-norm initial, final = 0.679099 0.000347002 Force max component initial, final = 0.484212 0.000196049 Final line search alpha, max atom move = 1 0.000196049 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3386 | 1.3386 | 1.3386 | 0.0 | 87.41 Neigh | 0.066491 | 0.066491 | 0.066491 | 0.0 | 4.34 Comm | 0.016133 | 0.016133 | 0.016133 | 0.0 | 1.05 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.03 Other | | 0.1096 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024626 -508.51041 -508.51041 -51.14662 -562.88937 491.02215 -81.572633 -508.51041 0 1024700 -508.51056 -508.51056 -2.1541271 -2.1173163 -2.4128541 -1.9322108 -508.51056 0 1024800 -508.51056 -508.51056 0.0076868073 0.036876802 0.019015692 -0.032832072 -508.51056 0 1024900 -508.51056 -508.51056 0.00039400661 5.5048344e-05 0.00024097335 0.00088599814 -508.51056 0 1025000 -508.51056 -508.51056 1.4264519e-06 2.5855813e-05 8.6914521e-06 -3.0267909e-05 -508.51056 0 1025094 -508.51056 -508.51056 -1.2974608e-09 1.8174402e-08 -2.1456692e-08 -6.1009225e-10 -508.51056 0 Loop time of 1.97749 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 = -508.510408053 -508.510557935 -508.510557935 Force two-norm initial, final = 0.592971 2.30012e-11 Force max component initial, final = 0.443891 1.69156e-11 Final line search alpha, max atom move = 1 1.69156e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.805 | 1.805 | 1.805 | 0.0 | 91.28 Neigh | 0.016965 | 0.016965 | 0.016965 | 0.0 | 0.86 Comm | 0.019883 | 0.019883 | 0.019883 | 0.0 | 1.01 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.03 Other | | 0.1349 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 1025094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025094 -508.49602 -508.49602 81.858598 -478.57203 540.06049 184.08733 -508.49602 0 1025100 -508.49619 -508.49619 80.06034 58.66358 124.47296 57.044479 -508.49619 0 1025200 -508.49622 -508.49622 -0.63304925 0.46219561 -0.82623349 -1.5351099 -508.49622 0 1025300 -508.49622 -508.49622 -0.98516682 -3.0776417 0.80612367 -0.68398247 -508.49622 0 1025400 -508.49622 -508.49622 -0.66032774 0.031478333 -2.2664455 0.25398393 -508.49622 0 1025500 -508.49622 -508.49622 0.38877762 -0.11582034 -0.12446962 1.4066228 -508.49622 0 1025600 -508.49622 -508.49622 -0.0053422847 -0.025555886 0.085126405 -0.075597373 -508.49622 0 1025700 -508.49622 -508.49622 -0.0053001107 -0.0052101633 -0.0054790252 -0.0052111437 -508.49622 0 1025800 -508.49622 -508.49622 0.0005476747 0.00056026902 0.00055451612 0.00052823896 -508.49622 0 1025900 -508.49622 -508.49622 2.5428573e-07 3.237727e-07 2.7272315e-07 1.6636136e-07 -508.49622 0 1026000 -508.49622 -508.49622 -6.147867e-08 -5.9519503e-08 -8.3188701e-08 -4.1727805e-08 -508.49622 0 1026035 -508.49622 -508.49622 -1.2630717e-08 -1.6346977e-08 -4.2296868e-09 -1.7315488e-08 -508.49622 0 Loop time of 3.91903 on 1 procs for 941 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 = -508.496015903 -508.496222862 -508.496222862 Force two-norm initial, final = 0.588755 1.93788e-11 Force max component initial, final = 0.425876 1.36544e-11 Final line search alpha, max atom move = 1 1.36544e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6951 | 3.6951 | 3.6951 | 0.0 | 94.29 Neigh | 0.014034 | 0.014034 | 0.014034 | 0.0 | 0.36 Comm | 0.03831 | 0.03831 | 0.03831 | 0.0 | 0.98 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.03 Other | | 0.1702 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 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 : 1026035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026035 -508.45156 -508.45156 153.24441 -432.13225 571.34226 320.5232 -508.45156 0 1026100 -508.45188 -508.45188 0.22490848 1.9958281 5.358682 -6.6797847 -508.45188 0 1026200 -508.45188 -508.45188 -0.78540271 -2.861781 0.51488353 -0.0093105988 -508.45188 0 1026300 -508.45188 -508.45188 -0.027902154 0.46491266 -0.70238462 0.15376549 -508.45188 0 1026400 -508.45189 -508.45189 -0.79870791 -0.75672435 -0.94109371 -0.69830568 -508.45189 0 1026500 -508.45189 -508.45189 -0.011984939 -0.024538244 0.022499382 -0.033915954 -508.45189 0 1026600 -508.45189 -508.45189 -4.0233431e-05 1.4491346e-06 -7.9000662e-05 -4.3148765e-05 -508.45189 0 1026700 -508.45189 -508.45189 -6.4341445e-07 -6.2886035e-07 -7.4173608e-07 -5.5964692e-07 -508.45189 0 1026800 -508.45189 -508.45189 -2.4854071e-08 -3.5310792e-08 1.0588963e-08 -4.9840383e-08 -508.45189 0 1026839 -508.45189 -508.45189 -1.9546433e-08 -1.8886254e-09 -3.3805499e-08 -2.2945175e-08 -508.45189 0 Loop time of 3.29789 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 = -508.45156351 -508.451885162 -508.451885162 Force two-norm initial, final = 0.621731 3.29311e-11 Force max component initial, final = 0.450564 2.66548e-11 Final line search alpha, max atom move = 1 2.66548e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9508 | 2.9508 | 2.9508 | 0.0 | 89.47 Neigh | 0.02336 | 0.02336 | 0.02336 | 0.0 | 0.71 Comm | 0.11408 | 0.11408 | 0.11408 | 0.0 | 3.46 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.03 Other | | 0.2085 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 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 : 1026839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026839 -508.38123 -508.38123 179.38835 -410.52339 578.95458 369.73386 -508.38123 0 1026900 -508.38158 -508.38158 -12.214834 2.8283994 -12.118637 -27.354265 -508.38158 0 1027000 -508.38158 -508.38158 -0.30327184 -0.5179495 -2.0897941 1.697928 -508.38158 0 1027100 -508.38159 -508.38159 -0.22008487 -0.27930808 0.86703789 -1.2479844 -508.38159 0 1027200 -508.38159 -508.38159 0.42148973 0.35401148 0.47300712 0.43745059 -508.38159 0 1027300 -508.38159 -508.38159 -0.00015973007 -0.00053029215 -6.0545678e-05 0.00011164762 -508.38159 0 1027400 -508.38159 -508.38159 -0.00010608688 -0.00010547188 -8.7379131e-05 -0.00012540963 -508.38159 0 1027500 -508.38159 -508.38159 -6.6822717e-08 -6.9895998e-08 -7.4396886e-08 -5.6175267e-08 -508.38159 0 1027600 -508.38159 -508.38159 5.0951073e-08 2.5617286e-08 5.8640376e-08 6.8595556e-08 -508.38159 0 1027622 -508.38159 -508.38159 4.9757205e-09 4.0428981e-09 5.1405094e-09 5.7437538e-09 -508.38159 0 Loop time of 3.26574 on 1 procs for 783 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 = -508.381228331 -508.381585925 -508.381585925 Force two-norm initial, final = 0.634153 8.33465e-12 Force max component initial, final = 0.456606 4.52995e-12 Final line search alpha, max atom move = 1 4.52995e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9633 | 2.9633 | 2.9633 | 0.0 | 90.74 Neigh | 0.035476 | 0.035476 | 0.035476 | 0.0 | 1.09 Comm | 0.052506 | 0.052506 | 0.052506 | 0.0 | 1.61 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.03 Other | | 0.2133 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 1027622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027622 -508.29269 -508.29269 231.55788 -319.38965 555.85208 458.21121 -508.29269 0 1027700 -508.29322 -508.29322 -18.083988 -10.332897 -12.306245 -31.612821 -508.29322 0 1027800 -508.29323 -508.29323 1.9467073 2.2152907 2.9876235 0.63720781 -508.29323 0 1027900 -508.29323 -508.29323 1.4134347 0.73383058 1.3586732 2.1478003 -508.29323 0 1028000 -508.29323 -508.29323 0.053831059 -0.14337903 -0.050158416 0.35503063 -508.29323 0 1028100 -508.29323 -508.29323 -0.10337441 -0.22773407 0.024210294 -0.10659945 -508.29323 0 1028200 -508.29323 -508.29323 -0.004830719 -0.0063897635 -0.0047149587 -0.0033874349 -508.29323 0 1028300 -508.29323 -508.29323 -0.0023019349 -0.0014891254 -0.0032521759 -0.0021645034 -508.29323 0 1028400 -508.29323 -508.29323 2.2020884e-06 2.622398e-06 1.8214618e-06 2.1624056e-06 -508.29323 0 1028500 -508.29323 -508.29323 -1.2802786e-09 1.8339184e-10 -2.9186389e-09 -1.1055888e-09 -508.29323 0 1028511 -508.29323 -508.29323 -2.2671603e-09 -5.2776629e-09 -9.8109217e-10 -5.4272598e-10 -508.29323 0 Loop time of 3.70312 on 1 procs for 889 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 = -508.29269275 -508.293229891 -508.293229891 Force two-norm initial, final = 0.627149 4.74593e-12 Force max component initial, final = 0.438431 4.16422e-12 Final line search alpha, max atom move = 1 4.16422e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1793 | 3.1793 | 3.1793 | 0.0 | 85.86 Neigh | 0.12248 | 0.12248 | 0.12248 | 0.0 | 3.31 Comm | 0.055001 | 0.055001 | 0.055001 | 0.0 | 1.49 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.03 Other | | 0.345 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028511 -508.2006 -508.2006 354.64696 -79.024131 495.56793 647.39709 -508.2006 0 1028600 -508.20186 -508.20186 45.54602 59.713799 80.079779 -3.1555183 -508.20186 0 1028700 -508.20187 -508.20187 -3.0586409 -2.2313083 -2.7936939 -4.1509205 -508.20187 0 1028800 -508.20187 -508.20187 0.36842515 0.92800541 -0.50226607 0.67953613 -508.20187 0 1028900 -508.20187 -508.20187 0.033250567 0.058940436 -0.0078931795 0.048704444 -508.20187 0 1029000 -508.20187 -508.20187 0.0011479988 0.00079738328 0.0093230673 -0.006676454 -508.20187 0 1029080 -508.20187 -508.20187 0.00025427638 0.00011293834 0.0038179283 -0.0031680375 -508.20187 0 Loop time of 2.49662 on 1 procs for 569 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 = -508.200599937 -508.201873501 -508.201873501 Force two-norm initial, final = 0.661229 4.00878e-06 Force max component initial, final = 0.510711 3.01219e-06 Final line search alpha, max atom move = 1 3.01219e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2287 | 2.2287 | 2.2287 | 0.0 | 89.27 Neigh | 0.089174 | 0.089174 | 0.089174 | 0.0 | 3.57 Comm | 0.069857 | 0.069857 | 0.069857 | 0.0 | 2.80 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.03 Other | | 0.108 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029080 -508.12309 -508.12309 387.06174 86.769084 395.56128 678.85487 -508.12309 0 1029100 -508.1245 -508.1245 -91.430952 -94.356111 -157.81686 -22.119884 -508.1245 0 1029200 -508.12467 -508.12467 -0.35036219 -0.80549629 -0.86771643 0.62212617 -508.12467 0 1029300 -508.12467 -508.12467 0.087130124 0.25287776 0.26157097 -0.25305836 -508.12467 0 1029400 -508.12467 -508.12467 0.0023326933 -0.0059937541 -0.00208661 0.015078444 -508.12467 0 1029500 -508.12467 -508.12467 2.7304299e-06 -2.9402317e-05 -2.1652579e-05 5.9246186e-05 -508.12467 0 1029600 -508.12467 -508.12467 1.5964793e-08 2.3160232e-07 4.2921491e-07 -6.1292284e-07 -508.12467 0 1029630 -508.12467 -508.12467 -1.0626213e-08 -4.7148567e-09 -2.8525678e-08 1.361897e-09 -508.12467 0 Loop time of 2.30661 on 1 procs for 550 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 = -508.1230901 -508.124671806 -508.124671806 Force two-norm initial, final = 0.64332 2.40571e-11 Force max component initial, final = 0.535659 2.25136e-11 Final line search alpha, max atom move = 1 2.25136e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0002 | 2.0002 | 2.0002 | 0.0 | 86.72 Neigh | 0.10191 | 0.10191 | 0.10191 | 0.0 | 4.42 Comm | 0.041028 | 0.041028 | 0.041028 | 0.0 | 1.78 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.03 Other | | 0.1627 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029630 -508.06682 -508.06682 232.63639 -16.290747 265.07954 449.12037 -508.06682 0 1029700 -508.06756 -508.06756 -19.758952 -7.9134916 -17.082867 -34.280497 -508.06756 0 1029800 -508.06757 -508.06757 2.1566424 3.0870917 2.5641122 0.81872324 -508.06757 0 1029900 -508.06757 -508.06757 2.7972712 2.3797477 2.352569 3.659497 -508.06757 0 1030000 -508.06757 -508.06757 0.10674109 -0.33486748 0.20990121 0.44518953 -508.06757 0 1030100 -508.06758 -508.06758 0.12362319 0.34573147 0.2518266 -0.22668849 -508.06758 0 1030200 -508.06758 -508.06758 -0.0044064548 -0.003566092 -0.0054274978 -0.0042257748 -508.06758 0 1030284 -508.06758 -508.06758 -0.00069234922 -0.0012070982 -0.0010532191 0.00018326962 -508.06758 0 Loop time of 2.30732 on 1 procs for 654 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 = -508.066824404 -508.06757511 -508.06757511 Force two-norm initial, final = 0.425419 1.33872e-06 Force max component initial, final = 0.354487 9.52947e-07 Final line search alpha, max atom move = 1 9.52947e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0855 | 2.0855 | 2.0855 | 0.0 | 90.39 Neigh | 0.067454 | 0.067454 | 0.067454 | 0.0 | 2.92 Comm | 0.042143 | 0.042143 | 0.042143 | 0.0 | 1.83 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.03 Other | | 0.1113 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030284 -508.02973 -508.02973 69.285251 -117.02739 129.55709 195.32605 -508.02973 0 1030300 -508.02986 -508.02986 5.8180502 -0.78254243 33.873787 -15.637094 -508.02986 0 1030400 -508.02989 -508.02989 0.95822928 0.24063207 1.5685226 1.0655332 -508.02989 0 1030500 -508.02989 -508.02989 1.565727 0.45250884 2.3538314 1.8908409 -508.02989 0 1030600 -508.02989 -508.02989 0.191673 0.37040859 -0.048898666 0.25350909 -508.02989 0 1030700 -508.02989 -508.02989 -0.59427001 -1.4361725 -0.031224271 -0.31541322 -508.02989 0 1030800 -508.02989 -508.02989 -0.0046601595 -0.0070446769 -5.2632328e-06 -0.0069305382 -508.02989 0 1030900 -508.02989 -508.02989 -0.0093473883 -0.0044954366 -0.0088134908 -0.014733237 -508.02989 0 1030971 -508.02989 -508.02989 0.0011182647 0.00011814417 0.0017851875 0.0014514625 -508.02989 0 Loop time of 2.35423 on 1 procs for 687 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 = -508.029728981 -508.029887925 -508.029887925 Force two-norm initial, final = 0.212111 1.84402e-06 Force max component initial, final = 0.154198 1.40933e-06 Final line search alpha, max atom move = 1 1.40933e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1541 | 2.1541 | 2.1541 | 0.0 | 91.50 Neigh | 0.029447 | 0.029447 | 0.029447 | 0.0 | 1.25 Comm | 0.04301 | 0.04301 | 0.04301 | 0.0 | 1.83 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.04 Other | | 0.1267 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 1030971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030971 -508.01125 -508.01125 -28.626469 -80.787321 6.9765321 -12.068617 -508.01125 0 1031000 -508.01127 -508.01127 -1.3636577 5.666905 10.714956 -20.472834 -508.01127 0 1031100 -508.01127 -508.01127 -1.3704338 -2.6078484 -0.83828983 -0.66516308 -508.01127 0 1031200 -508.01127 -508.01127 0.012538999 -0.056364935 0.2728748 -0.17889287 -508.01127 0 1031300 -508.01127 -508.01127 0.032278385 0.045210959 0.014260836 0.03736336 -508.01127 0 1031400 -508.01127 -508.01127 -2.9761553e-07 7.9962621e-06 6.348944e-06 -1.5238053e-05 -508.01127 0 1031500 -508.01127 -508.01127 1.5388646e-09 -2.2830795e-08 -8.3675552e-09 3.5814945e-08 -508.01127 0 1031581 -508.01127 -508.01127 3.1416644e-10 -1.6281097e-09 -3.3754615e-09 5.9460705e-09 -508.01127 0 Loop time of 2.13662 on 1 procs for 610 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 = -508.011254168 -508.011272454 -508.011272454 Force two-norm initial, final = 0.0669219 7.29886e-12 Force max component initial, final = 0.063781 4.69429e-12 Final line search alpha, max atom move = 1 4.69429e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9173 | 1.9173 | 1.9173 | 0.0 | 89.74 Neigh | 0.0040231 | 0.0040231 | 0.0040231 | 0.0 | 0.19 Comm | 0.068045 | 0.068045 | 0.068045 | 0.0 | 3.18 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.03 Other | | 0.1463 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031581 -508.01267 -508.01267 -121.11032 -55.212765 -116.29583 -191.82237 -508.01267 0 1031600 -508.01289 -508.01289 25.855987 27.856961 -1.3580927 51.069094 -508.01289 0 1031700 -508.01292 -508.01292 -0.20283025 -0.58547746 0.33242371 -0.35543702 -508.01292 0 1031800 -508.01292 -508.01292 -0.60746992 -1.2116376 -0.45818398 -0.15258813 -508.01292 0 1031900 -508.01292 -508.01292 -0.019620879 -0.026653091 0.027206408 -0.059415955 -508.01292 0 1031932 -508.01292 -508.01292 -0.014770678 -0.012287839 -0.015994142 -0.016030052 -508.01292 0 Loop time of 1.31643 on 1 procs for 351 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 = -508.012667188 -508.012918174 -508.012918174 Force two-norm initial, final = 0.193218 2.6256e-05 Force max component initial, final = 0.151439 1.26549e-05 Final line search alpha, max atom move = 1 1.26549e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2172 | 1.2172 | 1.2172 | 0.0 | 92.46 Neigh | 0.016577 | 0.016577 | 0.016577 | 0.0 | 1.26 Comm | 0.016263 | 0.016263 | 0.016263 | 0.0 | 1.24 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.03 Other | | 0.06583 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031932 -508.03628 -508.03628 -234.68376 -110.04971 -243.78912 -350.21245 -508.03628 0 1032000 -508.03711 -508.03711 7.1955644 6.4914994 10.704207 4.3909872 -508.03711 0 1032100 -508.03712 -508.03712 0.6032917 -6.9235549 -1.1393331 9.8727631 -508.03712 0 1032200 -508.03712 -508.03712 2.9651912 5.0267412 3.8832382 -0.014405856 -508.03712 0 1032300 -508.03712 -508.03712 2.1919038 1.2214252 3.8177655 1.5365206 -508.03712 0 1032400 -508.03712 -508.03712 -0.036104885 0.011864088 -0.085184226 -0.034994517 -508.03712 0 1032500 -508.03712 -508.03712 -1.6118448e-06 1.9581511e-07 -7.9803618e-06 2.9490122e-06 -508.03712 0 1032600 -508.03712 -508.03712 -2.033657e-06 -2.9986937e-06 -1.3490289e-06 -1.7532484e-06 -508.03712 0 1032700 -508.03712 -508.03712 1.1618669e-07 4.1593064e-08 3.5802617e-08 2.7116439e-07 -508.03712 0 1032720 -508.03712 -508.03712 -6.4924748e-09 3.6684029e-10 -6.6126204e-09 -1.3231644e-08 -508.03712 0 Loop time of 2.87063 on 1 procs for 788 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 = -508.03628138 -508.037124059 -508.037124059 Force two-norm initial, final = 0.366642 1.76165e-11 Force max component initial, final = 0.276451 1.0444e-11 Final line search alpha, max atom move = 1 1.0444e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5872 | 2.5872 | 2.5872 | 0.0 | 90.12 Neigh | 0.057637 | 0.057637 | 0.057637 | 0.0 | 2.01 Comm | 0.056842 | 0.056842 | 0.056842 | 0.0 | 1.98 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.04 Other | | 0.1676 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032720 -508.08268 -508.08268 -267.989 -47.328026 -358.13316 -398.50582 -508.08268 0 1032800 -508.08386 -508.08386 4.0220136 3.6850881 4.5925628 3.7883898 -508.08386 0 1032900 -508.08387 -508.08387 0.36916202 -0.51278753 0.83755721 0.78271636 -508.08387 0 1033000 -508.08387 -508.08387 -0.0057929752 0.04472876 0.011357389 -0.073465075 -508.08387 0 1033100 -508.08387 -508.08387 -0.0012150764 0.03714216 -0.017468726 -0.023318663 -508.08387 0 1033200 -508.08387 -508.08387 -2.2319452e-05 1.9419001e-05 1.57083e-05 -0.00010208566 -508.08387 0 1033300 -508.08387 -508.08387 -8.0826155e-08 -1.7937383e-08 6.9596332e-08 -2.9413741e-07 -508.08387 0 1033400 -508.08387 -508.08387 1.1094883e-08 2.3727103e-08 2.3577669e-08 -1.4020123e-08 -508.08387 0 1033500 -508.08387 -508.08387 4.744936e-09 2.069414e-09 7.7906919e-09 4.3747019e-09 -508.08387 0 1033537 -508.08387 -508.08387 2.0346354e-09 5.5746703e-10 -5.3498564e-09 1.0896296e-08 -508.08387 0 Loop time of 2.51434 on 1 procs for 817 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 = -508.082683776 -508.083870533 -508.083870533 Force two-norm initial, final = 0.447969 9.70041e-12 Force max component initial, final = 0.3145 8.59869e-12 Final line search alpha, max atom move = 1 8.59869e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2369 | 2.2369 | 2.2369 | 0.0 | 88.96 Neigh | 0.072255 | 0.072255 | 0.072255 | 0.0 | 2.87 Comm | 0.043006 | 0.043006 | 0.043006 | 0.0 | 1.71 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.04 Other | | 0.1608 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033537 -508.1423 -508.1423 -93.675853 298.80624 -445.54505 -134.28874 -508.1423 0 1033600 -508.14272 -508.14272 3.4809877 3.4885897 3.4514849 3.5028886 -508.14272 0 1033700 -508.14273 -508.14273 -0.24851365 -0.024236496 -0.84564043 0.12433598 -508.14273 0 1033800 -508.14273 -508.14273 -0.24112231 -1.0462428 0.26772895 0.055146874 -508.14273 0 1033900 -508.14273 -508.14273 0.014113349 -0.24110121 -0.21989854 0.5033398 -508.14273 0 1034000 -508.14273 -508.14273 -0.006882763 -0.023277683 -0.0056495858 0.0082789795 -508.14273 0 1034100 -508.14273 -508.14273 2.4184739e-06 4.7546719e-06 -8.2942562e-06 1.0795006e-05 -508.14273 0 1034200 -508.14273 -508.14273 4.156248e-06 7.5650271e-06 2.0090747e-06 2.8946423e-06 -508.14273 0 1034300 -508.14273 -508.14273 1.9635755e-08 1.2600305e-07 -1.7021832e-07 1.0312253e-07 -508.14273 0 1034400 -508.14273 -508.14273 -3.9036635e-09 -6.5865578e-09 8.5798024e-10 -5.982413e-09 -508.14273 0 1034500 -508.14273 -508.14273 2.0791142e-09 2.0398647e-09 7.9054326e-09 -3.7079548e-09 -508.14273 0 1034523 -508.14273 -508.14273 -5.7836574e-10 -1.8585893e-09 -3.9989128e-11 1.6348124e-10 -508.14273 0 Loop time of 2.86017 on 1 procs for 986 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 = -508.142300647 -508.142726126 -508.142726126 Force two-norm initial, final = 0.445977 1.89982e-12 Force max component initial, final = 0.351534 1.46605e-12 Final line search alpha, max atom move = 1 1.46605e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5504 | 2.5504 | 2.5504 | 0.0 | 89.17 Neigh | 0.027292 | 0.027292 | 0.027292 | 0.0 | 0.95 Comm | 0.064063 | 0.064063 | 0.064063 | 0.0 | 2.24 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.05 Other | | 0.2168 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034523 -508.19739 -508.19739 62.292883 568.56166 -503.44651 121.7635 -508.19739 0 1034600 -508.19757 -508.19757 -0.1487881 -0.70570869 -1.0019539 1.2612983 -508.19757 0 1034700 -508.19757 -508.19757 0.19382334 0.29543683 0.12144477 0.16458841 -508.19757 0 1034800 -508.19757 -508.19757 0.73151654 0.22933829 1.6411353 0.32407607 -508.19757 0 1034900 -508.19757 -508.19757 0.16233253 0.1325045 0.0049621568 0.34953094 -508.19757 0 1035000 -508.19757 -508.19757 0.0001203972 0.0011990092 -0.0015448979 0.00070708037 -508.19757 0 1035100 -508.19757 -508.19757 3.0259571e-06 1.2518388e-06 2.7495429e-06 5.0764896e-06 -508.19757 0 1035200 -508.19757 -508.19757 8.7087264e-07 1.3064391e-06 7.6666464e-07 5.3951421e-07 -508.19757 0 1035297 -508.19757 -508.19757 1.3289501e-09 1.7393356e-09 1.1119137e-09 1.135601e-09 -508.19757 0 Loop time of 2.26561 on 1 procs for 774 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 = -508.197389893 -508.197570927 -508.197570927 Force two-norm initial, final = 0.608015 4.25601e-12 Force max component initial, final = 0.448554 1.3719e-12 Final line search alpha, max atom move = 1 1.3719e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0344 | 2.0344 | 2.0344 | 0.0 | 89.79 Neigh | 0.014475 | 0.014475 | 0.014475 | 0.0 | 0.64 Comm | 0.038317 | 0.038317 | 0.038317 | 0.0 | 1.69 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.05 Other | | 0.1771 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37270 ave 37270 max 37270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37270 Ave neighs/atom = 321.293 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035297 -508.23809 -508.23809 87.278828 637.33377 -538.31984 162.82255 -508.23809 0 1035300 -508.23824 -508.23824 -6.0179748 -65.707814 -34.068123 81.722013 -508.23824 0 1035400 -508.23828 -508.23828 -0.057982415 -0.90327422 -0.25640997 0.98573695 -508.23828 0 1035500 -508.23828 -508.23828 0.12025249 0.17135817 0.097564739 0.091834566 -508.23828 0 1035600 -508.23828 -508.23828 0.0033058101 0.0040615036 0.0021653593 0.0036905674 -508.23828 0 1035700 -508.23828 -508.23828 -2.764177e-06 0.00015266073 4.3992992e-05 -0.00020494626 -508.23828 0 1035800 -508.23828 -508.23828 -2.8290393e-09 -7.9106621e-09 -1.2604488e-08 1.2028032e-08 -508.23828 0 1035900 -508.23828 -508.23828 6.0322924e-09 1.2265258e-08 -1.7811942e-09 7.6128129e-09 -508.23828 0 1035946 -508.23828 -508.23828 -1.8342014e-09 -1.7103475e-09 -4.1304032e-09 3.3814652e-10 -508.23828 0 Loop time of 2.43321 on 1 procs for 649 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 = -508.2380899 -508.238284951 -508.238284951 Force two-norm initial, final = 0.671172 3.76866e-12 Force max component initial, final = 0.502832 3.25993e-12 Final line search alpha, max atom move = 1 3.25993e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1983 | 2.1983 | 2.1983 | 0.0 | 90.35 Neigh | 0.030502 | 0.030502 | 0.030502 | 0.0 | 1.25 Comm | 0.042192 | 0.042192 | 0.042192 | 0.0 | 1.73 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.03 Other | | 0.1612 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37242 ave 37242 max 37242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37242 Ave neighs/atom = 321.052 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035946 -508.25989 -508.25989 33.78321 605.51177 -555.95372 51.791576 -508.25989 0 1036000 -508.26006 -508.26006 0.22206211 0.48674867 0.30573354 -0.1262959 -508.26006 0 1036100 -508.26007 -508.26007 -0.20788746 -1.3367659 2.9612351 -2.2481315 -508.26007 0 1036200 -508.26007 -508.26007 -0.073440636 -0.86516406 1.540211 -0.8953688 -508.26007 0 1036300 -508.26007 -508.26007 0.96596756 0.78719709 1.0579838 1.0527218 -508.26007 0 1036400 -508.26007 -508.26007 -0.042183325 -0.13749938 0.0022984095 0.0086510006 -508.26007 0 1036500 -508.26007 -508.26007 0.0034021606 0.0059263044 0.00050150283 0.0037786744 -508.26007 0 1036600 -508.26007 -508.26007 -1.1101152e-05 -1.8428421e-05 1.0536031e-05 -2.5411068e-05 -508.26007 0 1036700 -508.26007 -508.26007 1.7374307e-06 1.4348449e-06 1.1085174e-06 2.6689298e-06 -508.26007 0 1036800 -508.26007 -508.26007 -1.0415039e-08 1.2468691e-08 -4.776112e-08 4.0473114e-09 -508.26007 0 1036900 -508.26007 -508.26007 -3.2571266e-10 1.3114774e-08 -2.0808633e-08 6.7167214e-09 -508.26007 0 1037000 -508.26007 -508.26007 1.8189492e-09 -4.5893882e-09 9.7577187e-09 2.885172e-10 -508.26007 0 1037044 -508.26007 -508.26007 3.6040964e-09 3.6456418e-09 3.8411827e-09 3.3254647e-09 -508.26007 0 Loop time of 3.42166 on 1 procs for 1098 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 = -508.259889455 -508.260066419 -508.260066419 Force two-norm initial, final = 0.650471 5.21206e-12 Force max component initial, final = 0.477757 3.0317e-12 Final line search alpha, max atom move = 1 3.0317e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1702 | 3.1702 | 3.1702 | 0.0 | 92.65 Neigh | 0.0056388 | 0.0056388 | 0.0056388 | 0.0 | 0.16 Comm | 0.047102 | 0.047102 | 0.047102 | 0.0 | 1.38 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.01 Modify | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 0.04 Other | | 0.197 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 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 : 1037044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037044 -508.26033 -508.26033 -31.312524 548.45129 -558.4818 -83.90706 -508.26033 0 1037100 -508.26049 -508.26049 0.13116457 -0.058668717 13.294124 -12.841962 -508.26049 0 1037200 -508.26049 -508.26049 -1.3342117 0.40224597 -1.0299344 -3.3749468 -508.26049 0 1037300 -508.26049 -508.26049 0.2151499 0.77962336 -0.0037062665 -0.1304674 -508.26049 0 1037400 -508.26049 -508.26049 0.022502523 0.70706206 -0.5073383 -0.1322162 -508.26049 0 1037500 -508.26049 -508.26049 -0.00096690244 -0.00068466145 -0.00082351354 -0.0013925323 -508.26049 0 1037600 -508.26049 -508.26049 -9.2143208e-05 -8.2574403e-05 -0.00019630895 2.4537286e-06 -508.26049 0 1037700 -508.26049 -508.26049 9.4221759e-08 7.4205794e-08 -3.0096355e-08 2.3855584e-07 -508.26049 0 1037729 -508.26049 -508.26049 -2.8860677e-07 -2.4490386e-07 -3.9335055e-07 -2.2756591e-07 -508.26049 0 Loop time of 2.55166 on 1 procs for 685 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 = -508.260325012 -508.260494509 -508.260494509 Force two-norm initial, final = 0.62152 4.08105e-10 Force max component initial, final = 0.440658 3.10441e-10 Final line search alpha, max atom move = 1 3.10441e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2757 | 2.2757 | 2.2757 | 0.0 | 89.19 Neigh | 0.031646 | 0.031646 | 0.031646 | 0.0 | 1.24 Comm | 0.061639 | 0.061639 | 0.061639 | 0.0 | 2.42 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.03 Other | | 0.1816 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37222 ave 37222 max 37222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37222 Ave neighs/atom = 320.879 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037729 -508.23748 -508.23748 -55.042496 498.96206 -549.2165 -114.87305 -508.23748 0 1037800 -508.23762 -508.23762 1.7045139 3.1938369 -0.76827424 2.6879791 -508.23762 0 1037900 -508.23762 -508.23762 -1.7805323 -1.0504615 -2.299929 -1.9912065 -508.23762 0 1038000 -508.23762 -508.23762 0.28891194 0.88467845 -0.5749088 0.55696617 -508.23762 0 1038100 -508.23762 -508.23762 0.0012181555 0.0021928146 -0.02458902 0.026050672 -508.23762 0 1038200 -508.23762 -508.23762 0.00012011323 9.611813e-05 0.00016955629 9.4665274e-05 -508.23762 0 1038300 -508.23762 -508.23762 4.805516e-06 1.0500444e-05 9.8123e-07 2.9348741e-06 -508.23762 0 1038400 -508.23762 -508.23762 -3.3872545e-09 9.6547431e-10 8.5169788e-10 -1.1978936e-08 -508.23762 0 1038500 -508.23762 -508.23762 1.9966727e-09 -2.2405996e-09 -1.5941278e-09 9.8247454e-09 -508.23762 0 1038502 -508.23762 -508.23762 1.2248123e-09 1.7252115e-09 1.4948421e-09 4.5438323e-10 -508.23762 0 Loop time of 3.17951 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 = -508.237477179 -508.237619317 -508.237619317 Force two-norm initial, final = 0.592803 2.6788e-12 Force max component initial, final = 0.433332 1.36076e-12 Final line search alpha, max atom move = 1 1.36076e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.783 | 2.783 | 2.783 | 0.0 | 87.53 Neigh | 0.042531 | 0.042531 | 0.042531 | 0.0 | 1.34 Comm | 0.10156 | 0.10156 | 0.10156 | 0.0 | 3.19 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.03 Other | | 0.2513 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37070 ave 37070 max 37070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37070 Ave neighs/atom = 319.569 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038502 -508.18942 -508.18942 -38.468119 415.72777 -530.38822 -0.74390233 -508.18942 0 1038600 -508.18966 -508.18966 0.9857319 2.3261263 0.93682756 -0.30575816 -508.18966 0 1038700 -508.18966 -508.18966 -0.22050605 -0.64996264 0.57615744 -0.58771297 -508.18966 0 1038800 -508.18966 -508.18966 0.039015328 -0.16071816 0.22809007 0.049674077 -508.18966 0 1038900 -508.18966 -508.18966 -0.0099024939 -0.001727323 -0.014939357 -0.013040802 -508.18966 0 1039000 -508.18966 -508.18966 6.4791702e-05 -0.00036194009 0.00014238702 0.00041392818 -508.18966 0 1039100 -508.18966 -508.18966 0.00019234714 -0.00038321276 0.00018764344 0.00077261073 -508.18966 0 1039200 -508.18966 -508.18966 3.1101008e-06 3.1117097e-07 6.9695268e-06 2.0496046e-06 -508.18966 0 1039300 -508.18966 -508.18966 -7.4021992e-08 1.4000828e-08 -1.4208006e-07 -9.3986748e-08 -508.18966 0 1039330 -508.18966 -508.18966 6.4186069e-09 3.4540044e-10 7.5053346e-09 1.1405086e-08 -508.18966 0 Loop time of 2.69324 on 1 procs for 828 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 = -508.189418317 -508.189664415 -508.189664415 Force two-norm initial, final = 0.536085 2.07096e-11 Force max component initial, final = 0.418459 8.99803e-12 Final line search alpha, max atom move = 1 8.99803e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4385 | 2.4385 | 2.4385 | 0.0 | 90.54 Neigh | 0.024427 | 0.024427 | 0.024427 | 0.0 | 0.91 Comm | 0.045874 | 0.045874 | 0.045874 | 0.0 | 1.70 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.04 Other | | 0.1832 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37086 ave 37086 max 37086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37086 Ave neighs/atom = 319.707 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039330 -508.11547 -508.11547 -11.297118 256.51584 -496.06845 205.66126 -508.11547 0 1039400 -508.11611 -508.11611 -2.342118 -2.0590136 -2.6094301 -2.3579102 -508.11611 0 1039500 -508.11611 -508.11611 0.88350928 0.15343636 1.4651849 1.0319066 -508.11611 0 1039600 -508.11611 -508.11611 0.36670027 0.49389634 0.29956175 0.30664271 -508.11611 0 1039700 -508.11611 -508.11611 -0.36037955 0.13739868 -0.51481668 -0.70372066 -508.11611 0 1039800 -508.11611 -508.11611 0.0036001654 -0.10826181 -0.080386655 0.19944896 -508.11611 0 1039900 -508.11611 -508.11611 -0.00087373405 0.010577343 0.010987525 -0.02418607 -508.11611 0 1040000 -508.11611 -508.11611 0.011338725 0.013614105 0.01154759 0.0088544802 -508.11611 0 1040100 -508.11611 -508.11611 -9.9495066e-07 -6.7753042e-06 4.9765102e-06 -1.186058e-06 -508.11611 0 1040200 -508.11611 -508.11611 5.4628147e-09 2.6295215e-09 -4.1914661e-09 1.7950389e-08 -508.11611 0 1040257 -508.11611 -508.11611 -2.5979446e-09 -3.480845e-09 -3.3517446e-09 -9.6124434e-10 -508.11611 0 Loop time of 2.36729 on 1 procs for 927 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 = -508.11546884 -508.116110776 -508.116110776 Force two-norm initial, final = 0.485183 1.1224e-11 Force max component initial, final = 0.391378 2.74594e-12 Final line search alpha, max atom move = 1 2.74594e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1647 | 2.1647 | 2.1647 | 0.0 | 91.44 Neigh | 0.021234 | 0.021234 | 0.021234 | 0.0 | 0.90 Comm | 0.047064 | 0.047064 | 0.047064 | 0.0 | 1.99 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.05 Other | | 0.1329 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37106 ave 37106 max 37106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37106 Ave neighs/atom = 319.879 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040257 -508.01698 -508.01698 20.911059 50.442843 -434.5532 446.84354 -508.01698 0 1040300 -508.01828 -508.01828 -9.754859 8.4836057 -27.145932 -10.602251 -508.01828 0 1040400 -508.01834 -508.01834 0.062122454 -2.1754358 6.6500857 -4.2882826 -508.01834 0 1040500 -508.01834 -508.01834 1.1212359 1.3710579 1.3414177 0.6512322 -508.01834 0 1040600 -508.01834 -508.01834 0.17860722 -0.29688894 0.55181196 0.28089863 -508.01834 0 1040700 -508.01834 -508.01834 -0.065390922 0.30678629 -0.24586544 -0.25709362 -508.01834 0 1040800 -508.01834 -508.01834 -0.015219518 0.038385042 0.0100523 -0.094095896 -508.01834 0 1040900 -508.01834 -508.01834 -0.0034853362 -0.0063432137 -0.030116988 0.026004193 -508.01834 0 1041000 -508.01834 -508.01834 0.0021923981 0.0020118286 0.0016191479 0.0029462178 -508.01834 0 1041100 -508.01834 -508.01834 2.0606217e-06 -5.7466177e-08 3.0428312e-06 3.1965002e-06 -508.01834 0 1041200 -508.01834 -508.01834 -1.4896693e-08 1.9547595e-07 -2.615063e-07 2.1340267e-08 -508.01834 0 1041253 -508.01834 -508.01834 8.4560743e-09 1.5486097e-08 -1.5940067e-08 2.5822193e-08 -508.01834 0 Loop time of 3.27417 on 1 procs for 996 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 = -508.016978163 -508.018338432 -508.018338432 Force two-norm initial, final = 0.52268 2.82859e-11 Force max component initial, final = 0.352553 2.03706e-11 Final line search alpha, max atom move = 1 2.03706e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.884 | 2.884 | 2.884 | 0.0 | 88.08 Neigh | 0.063713 | 0.063713 | 0.063713 | 0.0 | 1.95 Comm | 0.082045 | 0.082045 | 0.082045 | 0.0 | 2.51 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Modify | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.04 Other | | 0.2427 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041253 -507.89809 -507.89809 86.032698 -120.58354 -336.9327 715.61434 -507.89809 0 1041300 -507.90066 -507.90066 -10.470085 -20.362789 -3.8644897 -7.1829765 -507.90066 0 1041400 -507.90071 -507.90071 -0.070014887 3.4503418 -4.7889922 1.1286057 -507.90071 0 1041500 -507.90071 -507.90071 0.082896417 -0.32462263 0.30594774 0.26736414 -507.90071 0 1041600 -507.90071 -507.90071 -0.37825991 -0.24915811 -0.47733226 -0.40828935 -507.90071 0 1041700 -507.90071 -507.90071 -0.001540362 -0.0017011124 -0.001666657 -0.0012533167 -507.90071 0 1041800 -507.90071 -507.90071 -5.7121241e-07 -7.287447e-06 3.9646124e-06 1.6091974e-06 -507.90071 0 1041900 -507.90071 -507.90071 -1.2234825e-07 -1.3594013e-07 -1.2938382e-07 -1.017208e-07 -507.90071 0 1041986 -507.90071 -507.90071 -2.6021135e-08 -3.0203953e-08 -4.0108879e-08 -7.7505711e-09 -507.90071 0 Loop time of 3.3005 on 1 procs for 733 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 = -507.898085122 -507.900710936 -507.900710936 Force two-norm initial, final = 0.670969 4.1959e-11 Force max component initial, final = 0.564654 3.16561e-11 Final line search alpha, max atom move = 1 3.16561e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8988 | 2.8988 | 2.8988 | 0.0 | 87.83 Neigh | 0.087305 | 0.087305 | 0.087305 | 0.0 | 2.65 Comm | 0.091536 | 0.091536 | 0.091536 | 0.0 | 2.77 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.03 Other | | 0.2217 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37146 ave 37146 max 37146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37146 Ave neighs/atom = 320.224 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041986 -507.76717 -507.76717 165.75855 -221.22879 -239.68742 958.19186 -507.76717 0 1042000 -507.7708 -507.7708 -22.641848 -46.32325 -39.936736 18.334444 -507.7708 0 1042100 -507.77146 -507.77146 6.5142243 2.5517306 1.6115339 15.379408 -507.77146 0 1042200 -507.77147 -507.77147 4.9967613 4.9038785 4.0886859 5.9977194 -507.77147 0 1042300 -507.77147 -507.77147 -0.093497972 -0.0036623168 -0.45954895 0.18271735 -507.77147 0 1042400 -507.77147 -507.77147 -9.157747e-05 0.00077400899 -0.0011091395 6.0398068e-05 -507.77147 0 1042500 -507.77147 -507.77147 1.3373521e-08 2.3433079e-06 -2.1436962e-06 -1.5949116e-07 -507.77147 0 1042600 -507.77147 -507.77147 8.1717106e-08 -1.9816557e-08 1.5472703e-07 1.1024084e-07 -507.77147 0 1042663 -507.77147 -507.77147 -8.2077668e-09 2.4630003e-08 -4.9197521e-11 -4.9204106e-08 -507.77147 0 Loop time of 2.15918 on 1 procs for 677 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 = -507.767171705 -507.771471496 -507.771471496 Force two-norm initial, final = 0.84648 4.47538e-11 Force max component initial, final = 0.756183 3.88251e-11 Final line search alpha, max atom move = 1 3.88251e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9333 | 1.9333 | 1.9333 | 0.0 | 89.54 Neigh | 0.041952 | 0.041952 | 0.041952 | 0.0 | 1.94 Comm | 0.032909 | 0.032909 | 0.032909 | 0.0 | 1.52 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.04 Other | | 0.15 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 1042663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042663 -507.63435 -507.63435 215.68264 -304.1618 -172.55839 1123.7681 -507.63435 0 1042700 -507.64019 -507.64019 -40.288574 83.806917 -195.36404 -9.3085944 -507.64019 0 1042800 -507.64049 -507.64049 1.2743999 0.952376 0.61144483 2.259379 -507.64049 0 1042900 -507.64049 -507.64049 -0.36112281 -0.41711484 -0.71686777 0.050614181 -507.64049 0 1043000 -507.64049 -507.64049 -0.45003293 -0.88376813 -0.39651225 -0.069818391 -507.64049 0 1043100 -507.64049 -507.64049 0.003051146 -0.025684987 0.015174935 0.01966349 -507.64049 0 1043200 -507.64049 -507.64049 1.5142308e-05 6.2112166e-05 0.00045170952 -0.00046839476 -507.64049 0 1043300 -507.64049 -507.64049 -9.9564319e-05 -0.00037559392 -0.00025365708 0.00033055804 -507.64049 0 1043400 -507.64049 -507.64049 -3.7965209e-07 -5.5302441e-07 -7.2082261e-07 1.3489076e-07 -507.64049 0 1043466 -507.64049 -507.64049 -1.0204545e-08 -1.3685159e-08 -8.7130645e-09 -8.2154123e-09 -507.64049 0 Loop time of 2.15261 on 1 procs for 803 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 = -507.634350257 -507.64049242 -507.64049242 Force two-norm initial, final = 0.983613 1.90516e-11 Force max component initial, final = 0.887093 1.08087e-11 Final line search alpha, max atom move = 1 1.08087e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9576 | 1.9576 | 1.9576 | 0.0 | 90.94 Neigh | 0.038512 | 0.038512 | 0.038512 | 0.0 | 1.79 Comm | 0.040436 | 0.040436 | 0.040436 | 0.0 | 1.88 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.05 Other | | 0.1148 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043466 -507.5106 -507.5106 209.33824 -396.38883 -125.68011 1150.0837 -507.5106 0 1043500 -507.51697 -507.51697 192.73719 408.65828 -8.1238928 177.67718 -507.51697 0 1043600 -507.51734 -507.51734 -4.0560063 -3.9086903 -2.918018 -5.3413107 -507.51734 0 1043700 -507.51734 -507.51734 0.036764554 0.36049104 2.0799075 -2.3301049 -507.51734 0 1043800 -507.51735 -507.51735 -0.16543166 0.07086702 -1.0053155 0.43815352 -507.51735 0 1043900 -507.51735 -507.51735 0.17203743 -0.78333079 1.0896861 0.20975697 -507.51735 0 1044000 -507.51735 -507.51735 -0.060670265 -0.00092176861 -0.38314847 0.20205944 -507.51735 0 1044100 -507.51735 -507.51735 0.21493637 0.29920601 0.20048988 0.1451132 -507.51735 0 1044200 -507.51735 -507.51735 -0.11063625 0.2669354 -0.55542237 -0.043421764 -507.51735 0 1044300 -507.51735 -507.51735 0.013969644 0.0070360785 0.02064389 0.014228965 -507.51735 0 1044400 -507.51735 -507.51735 -1.9828298e-06 -2.4483773e-06 2.3851474e-05 -2.7351586e-05 -507.51735 0 1044500 -507.51735 -507.51735 -3.7944692e-05 -9.6955929e-05 -6.8110176e-05 5.1232029e-05 -507.51735 0 1044600 -507.51735 -507.51735 -5.4832995e-08 -5.3943008e-08 -2.4870935e-08 -8.5685042e-08 -507.51735 0 1044689 -507.51735 -507.51735 -7.3820157e-11 3.1724704e-09 -3.8460516e-09 4.5212079e-10 -507.51735 0 Loop time of 3.77292 on 1 procs for 1223 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 = -507.510599275 -507.517346666 -507.517346666 Force two-norm initial, final = 1.02319 6.36902e-12 Force max component initial, final = 0.90822 3.03824e-12 Final line search alpha, max atom move = 1 3.03824e-12 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4362 | 3.4362 | 3.4362 | 0.0 | 91.07 Neigh | 0.052002 | 0.052002 | 0.052002 | 0.0 | 1.38 Comm | 0.056844 | 0.056844 | 0.056844 | 0.0 | 1.51 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.01 Modify | 0.0015318 | 0.0015318 | 0.0015318 | 0.0 | 0.04 Other | | 0.226 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 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 : 1044689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044689 -507.53525 -507.53525 39.81453 -23.89509 229.02258 -85.683902 -507.53525 0 1044700 -507.5353 -507.5353 6.8923976 12.611455 3.3456985 4.7200389 -507.5353 0 1044800 -507.5353 -507.5353 -0.10829734 -0.26367807 -0.42265223 0.36143827 -507.5353 0 1044900 -507.5353 -507.5353 -0.0055180816 -0.0032114738 -0.0090831784 -0.0042595924 -507.5353 0 1045000 -507.5353 -507.5353 -5.790027e-06 -7.1510636e-06 -7.272212e-06 -2.9468053e-06 -507.5353 0 1045100 -507.5353 -507.5353 7.8814074e-08 5.80137e-08 9.3413475e-08 8.5015047e-08 -507.5353 0 1045159 -507.5353 -507.5353 -3.0269372e-09 2.5850476e-09 -1.3116493e-10 -1.1534694e-08 -507.5353 0 Loop time of 1.30603 on 1 procs for 470 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 = -507.535251986 -507.535303087 -507.535303087 Force two-norm initial, final = 0.195998 1.16691e-11 Force max component initial, final = 0.180938 9.11332e-12 Final line search alpha, max atom move = 1 9.11332e-12 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2001 | 1.2001 | 1.2001 | 0.0 | 91.89 Neigh | 0.0064211 | 0.0064211 | 0.0064211 | 0.0 | 0.49 Comm | 0.020782 | 0.020782 | 0.020782 | 0.0 | 1.59 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.04 Other | | 0.07802 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 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 : 1045159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045159 -507.41919 -507.41919 103.81313 -532.84514 -110.89178 955.1763 -507.41919 0 1045200 -507.42404 -507.42404 -28.491408 -53.094776 -24.260926 -8.1185215 -507.42404 0 1045300 -507.4242 -507.4242 -3.6777581 -2.6573251 -6.6031384 -1.7728107 -507.4242 0 1045400 -507.4242 -507.4242 -0.55012168 -1.8357074 -0.78915465 0.97449698 -507.4242 0 1045500 -507.4242 -507.4242 0.23276246 0.9167731 0.71810618 -0.93659191 -507.4242 0 1045600 -507.4242 -507.4242 -0.4448912 -0.3658988 -0.77328318 -0.19549162 -507.4242 0 1045700 -507.4242 -507.4242 -0.00049302349 0.0013404222 0.0097804912 -0.012599984 -507.4242 0 1045800 -507.4242 -507.4242 0.0081875181 0.0059122702 0.0089564768 0.0096938073 -507.4242 0 1045900 -507.4242 -507.4242 -0.0001913743 -0.00024287049 -0.00030674524 -2.4507152e-05 -507.4242 0 1046000 -507.4242 -507.4242 -2.6192641e-09 1.565962e-09 -2.6933474e-08 1.750972e-08 -507.4242 0 1046078 -507.4242 -507.4242 -1.9076812e-08 -2.2287844e-08 1.219103e-08 -4.7133622e-08 -507.4242 0 Loop time of 2.54127 on 1 procs for 919 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.419187066 -507.42420175 -507.42420175 Force two-norm initial, final = 0.917509 4.24617e-11 Force max component initial, final = 0.754627 3.72351e-11 Final line search alpha, max atom move = 1 3.72351e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.28 | 2.28 | 2.28 | 0.0 | 89.72 Neigh | 0.03619 | 0.03619 | 0.03619 | 0.0 | 1.42 Comm | 0.055453 | 0.055453 | 0.055453 | 0.0 | 2.18 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.04 Other | | 0.1683 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046078 -507.31964 -507.31964 1.6749731 -622.18091 -121.17062 748.37645 -507.31964 0 1046100 -507.32275 -507.32275 -160.84692 -226.92523 -151.69858 -103.91693 -507.32275 0 1046200 -507.32311 -507.32311 10.632659 19.526641 3.5396172 8.8317194 -507.32311 0 1046300 -507.32312 -507.32312 0.19289463 1.8473679 -3.5421198 2.2734358 -507.32312 0 1046400 -507.32312 -507.32312 -0.6812627 -2.7463404 0.61859047 0.083961861 -507.32312 0 1046500 -507.32312 -507.32312 -0.70554242 -0.10450203 -1.2784015 -0.73372368 -507.32312 0 1046600 -507.32312 -507.32312 -0.35950042 -0.26218525 -0.49512827 -0.32118774 -507.32312 0 1046700 -507.32312 -507.32312 0.11466365 0.079600108 0.16606793 0.098322911 -507.32312 0 1046800 -507.32312 -507.32312 -0.0085608174 -0.016161831 -0.0013681073 -0.008152514 -507.32312 0 1046900 -507.32312 -507.32312 -1.2286085e-06 1.8575522e-05 -1.1578282e-05 -1.0683066e-05 -507.32312 0 1047000 -507.32312 -507.32312 4.8082576e-08 2.5311831e-07 -1.1062242e-07 1.751839e-09 -507.32312 0 1047100 -507.32312 -507.32312 -7.0970091e-10 -1.6445525e-09 6.6166206e-11 -5.5071641e-10 -507.32312 0 1047119 -507.32312 -507.32312 1.1097522e-09 -3.4048441e-10 1.6156722e-09 2.0540687e-09 -507.32312 0 Loop time of 2.75616 on 1 procs for 1041 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 = -507.319639787 -507.323117055 -507.323117055 Force two-norm initial, final = 0.81486 2.67659e-12 Force max component initial, final = 0.591456 1.62325e-12 Final line search alpha, max atom move = 1 1.62325e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.492 | 2.492 | 2.492 | 0.0 | 90.42 Neigh | 0.044141 | 0.044141 | 0.044141 | 0.0 | 1.60 Comm | 0.055296 | 0.055296 | 0.055296 | 0.0 | 2.01 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 Modify | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 0.05 Other | | 0.1631 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 49 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047119 -507.23108 -507.23108 -68.374889 -638.5138 -135.74827 569.1374 -507.23108 0 1047200 -507.23335 -507.23335 44.610728 8.8349161 59.640411 65.356857 -507.23335 0 1047300 -507.23336 -507.23336 0.096240314 0.61642625 -0.58822139 0.26051608 -507.23336 0 1047400 -507.23336 -507.23336 0.04826758 0.096517524 0.06355022 -0.015265005 -507.23336 0 1047500 -507.23336 -507.23336 -0.089649747 -0.049053895 -0.095710377 -0.12418497 -507.23336 0 1047600 -507.23336 -507.23336 -0.00027902037 -0.0042483115 0.00096606086 0.0024451895 -507.23336 0 1047700 -507.23336 -507.23336 -0.00014540078 -0.00037647029 -4.6848227e-05 -1.2883813e-05 -507.23336 0 1047800 -507.23336 -507.23336 -6.1625423e-06 -4.238571e-06 -8.3074488e-06 -5.941607e-06 -507.23336 0 1047900 -507.23336 -507.23336 1.2607341e-08 -1.1023378e-07 7.2792231e-08 7.526357e-08 -507.23336 0 1047982 -507.23336 -507.23336 9.3530415e-10 -3.8672065e-09 2.0474168e-09 4.6257022e-09 -507.23336 0 Loop time of 2.98009 on 1 procs for 863 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 = -507.231075722 -507.233362751 -507.233362751 Force two-norm initial, final = 0.715404 6.44625e-12 Force max component initial, final = 0.504763 3.65646e-12 Final line search alpha, max atom move = 1 3.65646e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6654 | 2.6654 | 2.6654 | 0.0 | 89.44 Neigh | 0.072867 | 0.072867 | 0.072867 | 0.0 | 2.45 Comm | 0.040758 | 0.040758 | 0.040758 | 0.0 | 1.37 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.04 Other | | 0.1998 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 1047982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047982 -507.15563 -507.15563 -96.081781 -573.10423 -143.94975 428.80864 -507.15563 0 1048000 -507.15691 -507.15691 -1.7247557 31.714274 -7.1843911 -29.70415 -507.15691 0 1048100 -507.15706 -507.15706 -2.8800507 -10.426834 1.7187889 0.067893082 -507.15706 0 1048200 -507.15707 -507.15707 -0.3546794 -0.4626153 -0.40370962 -0.19771327 -507.15707 0 1048300 -507.15707 -507.15707 0.059033563 0.1048187 0.09445268 -0.022170695 -507.15707 0 1048400 -507.15707 -507.15707 -0.026899581 -0.028276858 -0.019438154 -0.03298373 -507.15707 0 1048500 -507.15707 -507.15707 -0.00019005769 -0.0001565161 -0.00019017921 -0.00022347775 -507.15707 0 1048600 -507.15707 -507.15707 -4.2529589e-07 1.6601509e-07 -1.3147702e-06 -1.2713256e-07 -507.15707 0 1048700 -507.15707 -507.15707 1.5184588e-09 4.3533008e-09 -1.9736898e-09 2.1757654e-09 -507.15707 0 1048712 -507.15707 -507.15707 -2.7989011e-09 -3.7495556e-09 3.5079386e-09 -8.1550862e-09 -507.15707 0 Loop time of 1.98449 on 1 procs for 730 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 = -507.155627317 -507.157066565 -507.157066565 Force two-norm initial, final = 0.600799 8.98783e-12 Force max component initial, final = 0.453141 6.44757e-12 Final line search alpha, max atom move = 1 6.44757e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7664 | 1.7664 | 1.7664 | 0.0 | 89.01 Neigh | 0.052449 | 0.052449 | 0.052449 | 0.0 | 2.64 Comm | 0.062695 | 0.062695 | 0.062695 | 0.0 | 3.16 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.04 Other | | 0.1018 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048712 -507.09576 -507.09576 -78.196792 -427.03662 -134.10404 326.55028 -507.09576 0 1048800 -507.09662 -507.09662 13.876541 1.4608803 32.688247 7.4804946 -507.09662 0 1048900 -507.09663 -507.09663 -0.079756199 -0.36942467 -0.065415766 0.19557184 -507.09663 0 1049000 -507.09663 -507.09663 0.102034 0.1255958 0.31378074 -0.13327454 -507.09663 0 1049100 -507.09663 -507.09663 0.015642449 0.029028889 0.026212487 -0.0083140278 -507.09663 0 1049200 -507.09663 -507.09663 -8.766523e-07 -2.4703533e-06 -1.335304e-05 1.3193436e-05 -507.09663 0 1049300 -507.09663 -507.09663 3.871911e-07 3.3970705e-07 4.6362428e-07 3.5824198e-07 -507.09663 0 1049400 -507.09663 -507.09663 4.4136313e-10 1.2212531e-09 5.0116182e-10 -3.9832555e-10 -507.09663 0 1049417 -507.09663 -507.09663 -2.5128064e-09 -3.8125042e-10 -2.9609028e-09 -4.1962661e-09 -507.09663 0 Loop time of 2.55926 on 1 procs for 705 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 = -507.095763999 -507.096629258 -507.096629258 Force two-norm initial, final = 0.456823 4.2341e-12 Force max component initial, final = 0.337696 3.31819e-12 Final line search alpha, max atom move = 1 3.31819e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2358 | 2.2358 | 2.2358 | 0.0 | 87.36 Neigh | 0.071344 | 0.071344 | 0.071344 | 0.0 | 2.79 Comm | 0.091924 | 0.091924 | 0.091924 | 0.0 | 3.59 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.04 Other | | 0.159 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 1049417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049417 -507.05362 -507.05362 -35.370152 -236.68475 -113.73406 244.30836 -507.05362 0 1049500 -507.05407 -507.05407 -3.2107913 0.35045108 -41.089828 31.107003 -507.05407 0 1049600 -507.05408 -507.05408 -0.59473967 -0.1361595 -1.0044223 -0.64363722 -507.05408 0 1049700 -507.05408 -507.05408 0.10469638 0.551496 -0.36071283 0.12330598 -507.05408 0 1049800 -507.05408 -507.05408 -0.24970926 -0.22925792 -0.29293005 -0.2269398 -507.05408 0 1049900 -507.05408 -507.05408 -2.0583941e-05 -6.8845964e-05 -0.00044438339 0.00045147753 -507.05408 0 1050000 -507.05408 -507.05408 4.346005e-07 9.2764217e-06 1.1653495e-05 -1.9626115e-05 -507.05408 0 1050100 -507.05408 -507.05408 -1.6255419e-08 1.7583072e-07 -5.6522435e-07 3.4062737e-07 -507.05408 0 1050200 -507.05408 -507.05408 8.4532575e-09 -2.4166187e-09 1.1864992e-08 1.5911399e-08 -507.05408 0 1050210 -507.05408 -507.05408 3.3988863e-10 -6.2289241e-11 1.2724445e-09 -1.9048934e-10 -507.05408 0 Loop time of 2.54893 on 1 procs for 793 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 = -507.053618302 -507.054081222 -507.054081222 Force two-norm initial, final = 0.298702 2.07543e-12 Force max component initial, final = 0.193219 1.00643e-12 Final line search alpha, max atom move = 1 1.00643e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2961 | 2.2961 | 2.2961 | 0.0 | 90.08 Neigh | 0.051126 | 0.051126 | 0.051126 | 0.0 | 2.01 Comm | 0.041078 | 0.041078 | 0.041078 | 0.0 | 1.61 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.04 Other | | 0.1592 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050210 -507.0301 -507.0301 -4.1721067 -80.081651 -87.696063 155.26139 -507.0301 0 1050300 -507.03027 -507.03027 -0.69930467 0.099043723 -3.9071816 1.7102239 -507.03027 0 1050400 -507.03027 -507.03027 -0.18123872 -0.20119559 -0.049892121 -0.29262845 -507.03027 0 1050500 -507.03027 -507.03027 -0.19937591 -0.20960672 -0.061814049 -0.32670696 -507.03027 0 1050600 -507.03027 -507.03027 -0.0019380901 -0.0048237161 -0.0068732043 0.00588265 -507.03027 0 1050700 -507.03027 -507.03027 -6.4792677e-06 -0.00012058642 0.00015584775 -5.469913e-05 -507.03027 0 1050800 -507.03027 -507.03027 1.3593947e-06 1.5250712e-06 1.1700318e-06 1.3830812e-06 -507.03027 0 1050879 -507.03027 -507.03027 -1.0672686e-08 -4.9301443e-09 -9.9184089e-09 -1.7169506e-08 -507.03027 0 Loop time of 2.68671 on 1 procs for 669 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 = -507.030098385 -507.03026648 -507.03026648 Force two-norm initial, final = 0.164111 1.73971e-11 Force max component initial, final = 0.122806 1.35805e-11 Final line search alpha, max atom move = 1 1.35805e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4684 | 2.4684 | 2.4684 | 0.0 | 91.87 Neigh | 0.016745 | 0.016745 | 0.016745 | 0.0 | 0.62 Comm | 0.044976 | 0.044976 | 0.044976 | 0.0 | 1.67 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.03 Other | | 0.1555 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050879 -507.02442 -507.02442 7.4876766 19.783144 -48.827309 51.507194 -507.02442 0 1050900 -507.02443 -507.02443 -0.50903973 -1.0493196 -2.738556 2.2607564 -507.02443 0 1051000 -507.02443 -507.02443 0.19167628 0.32163522 0.75478798 -0.50139437 -507.02443 0 1051100 -507.02443 -507.02443 0.00032529101 -0.012669338 0.0088762335 0.0047689777 -507.02443 0 1051200 -507.02443 -507.02443 2.8840617e-05 4.0930164e-05 7.3470624e-05 -2.7878939e-05 -507.02443 0 1051300 -507.02443 -507.02443 -2.0345247e-07 -1.320201e-06 9.2790489e-07 -2.1806128e-07 -507.02443 0 1051388 -507.02443 -507.02443 -2.6617397e-10 -4.5535932e-09 6.2076904e-09 -2.452619e-09 -507.02443 0 Loop time of 1.85831 on 1 procs for 509 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 = -507.024419139 -507.024434505 -507.024434505 Force two-norm initial, final = 0.0603682 6.77135e-12 Force max component initial, final = 0.0407436 4.91067e-12 Final line search alpha, max atom move = 1 4.91067e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7293 | 1.7293 | 1.7293 | 0.0 | 93.06 Neigh | 0.0039778 | 0.0039778 | 0.0039778 | 0.0 | 0.21 Comm | 0.022824 | 0.022824 | 0.022824 | 0.0 | 1.23 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.03 Other | | 0.1014 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 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 : 1051388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051388 -507.03654 -507.03654 19.276617 122.87491 -5.3054123 -59.739643 -507.03654 0 1051400 -507.03658 -507.03658 6.6448203 34.792413 -3.7686927 -11.089259 -507.03658 0 1051500 -507.03659 -507.03659 -0.26959318 -0.95915812 0.073723106 0.076655479 -507.03659 0 1051600 -507.03659 -507.03659 -0.033610225 0.21694868 -0.21491667 -0.10286268 -507.03659 0 1051700 -507.03659 -507.03659 0.37147753 0.37184588 0.5585876 0.18399911 -507.03659 0 1051800 -507.03659 -507.03659 -0.013323777 -0.04801194 -0.0024136996 0.01045431 -507.03659 0 1051900 -507.03659 -507.03659 -0.020911174 -0.043666625 0.0043903343 -0.023457233 -507.03659 0 1052000 -507.03659 -507.03659 2.7556252e-05 0.0011439875 0.0014191537 -0.0024804724 -507.03659 0 1052022 -507.03659 -507.03659 -0.0024518863 -0.0036971537 -0.0011129874 -0.0025455178 -507.03659 0 Loop time of 2.10677 on 1 procs for 634 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 = -507.036539063 -507.036586638 -507.036586638 Force two-norm initial, final = 0.112427 4.22497e-06 Force max component initial, final = 0.0972002 2.92445e-06 Final line search alpha, max atom move = 1 2.92445e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9408 | 1.9408 | 1.9408 | 0.0 | 92.12 Neigh | 0.010165 | 0.010165 | 0.010165 | 0.0 | 0.48 Comm | 0.054882 | 0.054882 | 0.054882 | 0.0 | 2.61 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.04 Other | | 0.09977 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052022 -507.0684 -507.0684 16.377962 214.22061 27.78653 -192.87325 -507.0684 0 1052100 -507.06868 -507.06868 -6.2700434 -4.0635741 5.2591485 -20.005705 -507.06868 0 1052200 -507.06869 -507.06869 1.6216297 6.7484429 -0.42345902 -1.4600948 -507.06869 0 1052300 -507.06869 -507.06869 0.51889024 -2.8289471 1.9870095 2.3986083 -507.06869 0 1052400 -507.06869 -507.06869 -0.27624738 -0.40508417 -0.068929617 -0.35472834 -507.06869 0 1052500 -507.06869 -507.06869 0.0030852618 0.022935003 -0.0062824698 -0.0073967477 -507.06869 0 1052600 -507.06869 -507.06869 0.00014245487 7.4740411e-05 -0.00063317113 0.00098579533 -507.06869 0 1052700 -507.06869 -507.06869 -0.00035953508 0.00018929597 -0.0010521775 -0.00021572373 -507.06869 0 1052800 -507.06869 -507.06869 1.0945188e-08 5.5599224e-09 6.6622938e-08 -3.9347298e-08 -507.06869 0 1052900 -507.06869 -507.06869 2.2213313e-09 1.5186208e-09 -2.4016027e-10 5.3855334e-09 -507.06869 0 1052968 -507.06869 -507.06869 -1.5322022e-09 2.503801e-09 -7.8058569e-09 7.054495e-10 -507.06869 0 Loop time of 3.23801 on 1 procs for 946 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 = -507.06839671 -507.068687584 -507.068687584 Force two-norm initial, final = 0.240119 6.65257e-12 Force max component initial, final = 0.169455 6.17434e-12 Final line search alpha, max atom move = 1 6.17434e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9087 | 2.9087 | 2.9087 | 0.0 | 89.83 Neigh | 0.036124 | 0.036124 | 0.036124 | 0.0 | 1.12 Comm | 0.060335 | 0.060335 | 0.060335 | 0.0 | 1.86 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 0.04 Other | | 0.2312 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 39 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 : 1052968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052968 -507.12117 -507.12117 31.764315 359.95521 55.342921 -320.00518 -507.12117 0 1053000 -507.12179 -507.12179 15.077344 37.467434 -28.34255 36.107149 -507.12179 0 1053100 -507.12187 -507.12187 7.1425568 -25.835486 38.08012 9.1830369 -507.12187 0 1053200 -507.12187 -507.12187 -0.9468324 -1.819098 -1.1173129 0.095913742 -507.12187 0 1053300 -507.12187 -507.12187 -0.20617966 -0.0065581327 -0.099845965 -0.51213489 -507.12187 0 1053400 -507.12187 -507.12187 -0.0041274395 0.0056386492 -0.012417071 -0.0056038968 -507.12187 0 1053500 -507.12187 -507.12187 -0.00063768194 -0.0027645212 -0.0012213981 0.0020728734 -507.12187 0 1053600 -507.12187 -507.12187 -0.00050883999 -0.00038134385 -0.00065606071 -0.00048911542 -507.12187 0 1053700 -507.12187 -507.12187 -1.4185514e-07 1.0712337e-06 -1.523857e-06 2.7057911e-08 -507.12187 0 1053800 -507.12187 -507.12187 -1.566196e-07 -1.163259e-07 -1.9714269e-07 -1.5639019e-07 -507.12187 0 1053859 -507.12187 -507.12187 -3.4955085e-11 -7.3638223e-09 -1.9535751e-09 9.2125321e-09 -507.12187 0 Loop time of 2.7944 on 1 procs for 891 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 = -507.121167231 -507.121870089 -507.121870089 Force two-norm initial, final = 0.398918 1.15322e-11 Force max component initial, final = 0.284708 7.28685e-12 Final line search alpha, max atom move = 1 7.28685e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4985 | 2.4985 | 2.4985 | 0.0 | 89.41 Neigh | 0.079691 | 0.079691 | 0.079691 | 0.0 | 2.85 Comm | 0.057546 | 0.057546 | 0.057546 | 0.0 | 2.06 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.04 Other | | 0.1571 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1053859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053859 -507.19407 -507.19407 46.515335 503.81809 78.866479 -443.13856 -507.19407 0 1053900 -507.19526 -507.19526 -6.0248634 -25.248377 -25.412828 32.586615 -507.19526 0 1054000 -507.19533 -507.19533 1.3054935 -0.67789409 4.351957 0.24241757 -507.19533 0 1054100 -507.19533 -507.19533 0.73034534 0.33333207 1.1100434 0.74766055 -507.19533 0 1054200 -507.19533 -507.19533 -0.048429674 -0.22092984 0.041094732 0.034546089 -507.19533 0 1054300 -507.19533 -507.19533 7.3148247e-05 0.00010005087 0.00014134868 -2.1954811e-05 -507.19533 0 1054400 -507.19533 -507.19533 3.9129521e-07 3.4820226e-07 4.1077601e-07 4.1490735e-07 -507.19533 0 1054472 -507.19533 -507.19533 1.1255695e-08 9.492003e-09 -5.0389716e-09 2.9314054e-08 -507.19533 0 Loop time of 1.97218 on 1 procs for 613 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 = -507.194065848 -507.195325637 -507.195325637 Force two-norm initial, final = 0.553974 2.89394e-11 Force max component initial, final = 0.398442 2.3184e-11 Final line search alpha, max atom move = 1 2.3184e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6909 | 1.6909 | 1.6909 | 0.0 | 85.74 Neigh | 0.044968 | 0.044968 | 0.044968 | 0.0 | 2.28 Comm | 0.082172 | 0.082172 | 0.082172 | 0.0 | 4.17 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.04 Other | | 0.1531 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 1054472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054472 -507.2851 -507.2851 38.006283 598.83839 88.601527 -573.42107 -507.2851 0 1054500 -507.28688 -507.28688 -15.586836 14.227448 -65.487228 4.4992728 -507.28688 0 1054600 -507.28709 -507.28709 0.11317536 8.0759735 -6.7516393 -0.98480818 -507.28709 0 1054700 -507.2871 -507.2871 0.045141272 -5.8357781 7.0775462 -1.1063442 -507.2871 0 1054800 -507.2871 -507.2871 1.2137278 -0.063273252 2.5503448 1.154112 -507.2871 0 1054900 -507.2871 -507.2871 -0.23327169 -0.16805407 -0.317311 -0.21444999 -507.2871 0 1055000 -507.2871 -507.2871 -0.039209901 -0.049012709 -0.032943502 -0.035673491 -507.2871 0 1055100 -507.2871 -507.2871 -0.0045219308 -0.0030841113 -0.012140263 0.0016585816 -507.2871 0 1055200 -507.2871 -507.2871 -0.00017229711 -4.9720592e-05 2.2205653e-05 -0.00048937638 -507.2871 0 1055300 -507.2871 -507.2871 -5.8326461e-07 -8.7349504e-07 -1.9708619e-07 -6.7921261e-07 -507.2871 0 1055400 -507.2871 -507.2871 -4.3450227e-09 7.3087152e-09 -7.3358143e-09 -1.3007969e-08 -507.2871 0 1055410 -507.2871 -507.2871 3.3093745e-10 1.5678345e-09 1.1037437e-09 -1.6787659e-09 -507.2871 0 Loop time of 2.77195 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 = -507.285095434 -507.287101348 -507.287101348 Force two-norm initial, final = 0.68453 5.04892e-12 Force max component initial, final = 0.47351 1.32752e-12 Final line search alpha, max atom move = 1 1.32752e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4042 | 2.4042 | 2.4042 | 0.0 | 86.73 Neigh | 0.16975 | 0.16975 | 0.16975 | 0.0 | 6.12 Comm | 0.053872 | 0.053872 | 0.053872 | 0.0 | 1.94 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.04 Other | | 0.1428 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 94 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 : 1055410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055410 -507.39195 -507.39195 -7.0662848 627.70919 80.693262 -729.60131 -507.39195 0 1055500 -507.39491 -507.39491 20.754575 71.21761 1.2439489 -10.197833 -507.39491 0 1055600 -507.39499 -507.39499 -17.802119 -21.556422 -15.462208 -16.387727 -507.39499 0 1055700 -507.395 -507.395 -2.3200695 -1.7535838 -0.012519123 -5.1941056 -507.395 0 1055800 -507.395 -507.395 1.6531253 2.0636971 0.83255966 2.0631191 -507.395 0 1055900 -507.395 -507.395 0.042612656 0.1267031 0.018612357 -0.017477488 -507.395 0 1056000 -507.395 -507.395 -0.0073592606 -0.0046386853 -0.0083724055 -0.009066691 -507.395 0 1056100 -507.395 -507.395 0.00033161231 0.0004596909 -0.00068830179 0.0012234478 -507.395 0 1056200 -507.395 -507.395 1.4089142e-07 1.4369512e-06 -1.169599e-06 1.5532206e-07 -507.395 0 1056279 -507.395 -507.395 6.288104e-09 8.3392171e-09 4.5463242e-09 5.9787709e-09 -507.395 0 Loop time of 2.84145 on 1 procs for 869 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 = -507.391953522 -507.394996459 -507.394996459 Force two-norm initial, final = 0.795872 1.00753e-11 Force max component initial, final = 0.576792 6.58976e-12 Final line search alpha, max atom move = 1 6.58976e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3949 | 2.3949 | 2.3949 | 0.0 | 84.28 Neigh | 0.19126 | 0.19126 | 0.19126 | 0.0 | 6.73 Comm | 0.078018 | 0.078018 | 0.078018 | 0.0 | 2.75 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.04 Other | | 0.176 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1056279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056279 -507.513 -507.513 -94.237267 588.51872 71.019974 -942.2505 -507.513 0 1056300 -507.51684 -507.51684 69.240842 55.191997 9.6896374 142.84089 -507.51684 0 1056400 -507.51754 -507.51754 -36.833608 -32.872617 -29.050776 -48.577431 -507.51754 0 1056500 -507.51756 -507.51756 -2.5255466 -3.4579633 -5.3883078 1.2696312 -507.51756 0 1056600 -507.51756 -507.51756 2.2772426 4.1336986 3.709877 -1.0118478 -507.51756 0 1056700 -507.51756 -507.51756 0.95093169 -0.026787716 1.9433169 0.93626591 -507.51756 0 1056757 -507.51756 -507.51756 -0.024639281 0.12333871 -0.058599474 -0.13865708 -507.51756 0 Loop time of 1.6769 on 1 procs for 478 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 = -507.513001398 -507.517560026 -507.517560026 Force two-norm initial, final = 0.919696 0.000154861 Force max component initial, final = 0.744716 0.000109598 Final line search alpha, max atom move = 1 0.000109598 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3468 | 1.3468 | 1.3468 | 0.0 | 80.31 Neigh | 0.15979 | 0.15979 | 0.15979 | 0.0 | 9.53 Comm | 0.068446 | 0.068446 | 0.068446 | 0.0 | 4.08 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.04 Other | | 0.1011 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 162 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 : 1056757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056757 -507.64825 -507.64825 -215.15535 480.01226 57.947042 -1183.4253 -507.64825 0 1056800 -507.65425 -507.65425 43.074196 33.506272 -63.239232 158.95555 -507.65425 0 1056900 -507.65463 -507.65463 -2.8265175 10.842871 6.9075005 -26.229924 -507.65463 0 1057000 -507.65464 -507.65464 9.2712967 10.861128 7.7533919 9.1993701 -507.65464 0 1057100 -507.65465 -507.65465 3.3854019 3.7624426 4.8603968 1.5333664 -507.65465 0 1057200 -507.65465 -507.65465 -0.82515339 -0.69631152 0.16043713 -1.9395858 -507.65465 0 1057300 -507.65465 -507.65465 0.16564695 0.44443433 -0.42813635 0.48064287 -507.65465 0 1057400 -507.65465 -507.65465 0.32803943 -0.19928359 1.4327116 -0.24930976 -507.65465 0 1057500 -507.65465 -507.65465 0.17333683 0.35569193 0.026786313 0.13753225 -507.65465 0 1057600 -507.65465 -507.65465 0.00056344225 0.00016159452 0.00048963579 0.0010390964 -507.65465 0 1057700 -507.65465 -507.65465 -1.1130701e-06 3.5397535e-06 4.3384717e-06 -1.1217435e-05 -507.65465 0 1057800 -507.65465 -507.65465 9.5179039e-08 5.0428991e-07 1.9748234e-08 -2.3850103e-07 -507.65465 0 1057900 -507.65465 -507.65465 -6.3612833e-10 -8.344114e-09 1.2631667e-08 -6.1959384e-09 -507.65465 0 1057993 -507.65465 -507.65465 -3.728148e-09 2.7830683e-09 -5.8879382e-09 -8.079574e-09 -507.65465 0 Loop time of 4.23596 on 1 procs for 1236 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 = -507.648251585 -507.65464666 -507.65464666 Force two-norm initial, final = 1.05708 8.89417e-12 Force max component initial, final = 0.935021 6.38418e-12 Final line search alpha, max atom move = 1 6.38418e-12 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3971 | 3.3971 | 3.3971 | 0.0 | 80.20 Neigh | 0.45303 | 0.45303 | 0.45303 | 0.0 | 10.69 Comm | 0.11719 | 0.11719 | 0.11719 | 0.0 | 2.77 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.01 Modify | 0.0016932 | 0.0016932 | 0.0016932 | 0.0 | 0.04 Other | | 0.2665 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 242 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 : 1057993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057993 -507.79751 -507.79751 -282.96371 372.34137 60.715378 -1281.9479 -507.79751 0 1058000 -507.80211 -507.80211 124.33555 177.44628 11.561332 183.99905 -507.80211 0 1058100 -507.80404 -507.80404 -6.1547679 -24.378733 4.3833658 1.5310632 -507.80404 0 1058200 -507.80407 -507.80407 -16.28929 -19.917373 -25.348148 -3.60235 -507.80407 0 1058300 -507.80408 -507.80408 7.2749399 5.0606244 7.0919775 9.672218 -507.80408 0 1058400 -507.80408 -507.80408 -0.2366599 -0.36647666 -0.17980006 -0.16370298 -507.80408 0 1058500 -507.80408 -507.80408 -0.030440903 -0.041910576 0.014781124 -0.064193258 -507.80408 0 1058564 -507.80408 -507.80408 -0.049657369 -0.026758602 -0.09260928 -0.029604223 -507.80408 0 Loop time of 2.5447 on 1 procs for 571 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 = -507.797513431 -507.804083409 -507.804083409 Force two-norm initial, final = 1.10529 8.53351e-05 Force max component initial, final = 1.01245 7.31169e-05 Final line search alpha, max atom move = 1 7.31169e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2258 | 2.2258 | 2.2258 | 0.0 | 87.47 Neigh | 0.14777 | 0.14777 | 0.14777 | 0.0 | 5.81 Comm | 0.046378 | 0.046378 | 0.046378 | 0.0 | 1.82 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.03 Other | | 0.1239 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37422 ave 37422 max 37422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37422 Ave neighs/atom = 322.603 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 : 1058564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058564 -507.95049 -507.95049 -223.85723 336.73724 123.23604 -1131.545 -507.95049 0 1058600 -507.95482 -507.95482 167.6964 29.432863 188.74513 284.9112 -507.95482 0 1058700 -507.95505 -507.95505 2.5352938 -2.7039845 12.431229 -2.1213631 -507.95505 0 1058800 -507.95505 -507.95505 0.20360242 0.31377897 0.29488486 0.0021434433 -507.95505 0 1058900 -507.95505 -507.95505 -0.0088450079 -0.0060597785 -0.022726257 0.0022510121 -507.95505 0 1059000 -507.95505 -507.95505 -4.8998068e-06 -5.1249761e-06 -4.8714725e-06 -4.7029717e-06 -507.95505 0 1059100 -507.95505 -507.95505 -7.3488466e-10 -3.0155918e-09 2.1140387e-09 -1.3031008e-09 -507.95505 0 1059200 -507.95505 -507.95505 3.076847e-09 5.5311686e-09 -4.9102369e-09 8.6096092e-09 -507.95505 0 1059225 -507.95505 -507.95505 -1.1497572e-10 3.1179414e-09 -1.015269e-09 -2.4475995e-09 -507.95505 0 Loop time of 2.39029 on 1 procs for 661 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 = -507.950486395 -507.955047781 -507.955047781 Force two-norm initial, final = 0.979909 3.85856e-12 Force max component initial, final = 0.893339 2.46059e-12 Final line search alpha, max atom move = 1 2.46059e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1344 | 2.1344 | 2.1344 | 0.0 | 89.29 Neigh | 0.12246 | 0.12246 | 0.12246 | 0.0 | 5.12 Comm | 0.029994 | 0.029994 | 0.029994 | 0.0 | 1.25 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.04 Other | | 0.1024 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059225 -508.09366 -508.09366 -250.18112 171.11759 151.21376 -1072.8747 -508.09366 0 1059300 -508.09737 -508.09737 -10.836925 6.4622278 13.257859 -52.230861 -508.09737 0 1059400 -508.09745 -508.09745 5.0613863 4.9785284 -3.09504 13.30067 -508.09745 0 1059500 -508.09745 -508.09745 0.13493022 0.54687515 0.34273263 -0.48481712 -508.09745 0 1059600 -508.09745 -508.09745 0.0011614681 -0.019327952 0.018833421 0.0039789356 -508.09745 0 1059700 -508.09745 -508.09745 -0.00061574203 -0.00040752901 -0.00050614868 -0.00093354842 -508.09745 0 1059800 -508.09745 -508.09745 5.6241381e-07 6.800277e-07 1.3940403e-06 -3.8682661e-07 -508.09745 0 1059900 -508.09745 -508.09745 -6.5193172e-09 -1.6515459e-08 2.0245125e-08 -2.3287618e-08 -508.09745 0 1059939 -508.09745 -508.09745 8.2657926e-10 1.8127612e-09 1.2105408e-09 -5.4356424e-10 -508.09745 0 Loop time of 2.90084 on 1 procs for 714 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.093655657 -508.097449383 -508.097449383 Force two-norm initial, final = 0.904677 2.75299e-12 Force max component initial, final = 0.846823 1.43036e-12 Final line search alpha, max atom move = 1 1.43036e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5574 | 2.5574 | 2.5574 | 0.0 | 88.16 Neigh | 0.1334 | 0.1334 | 0.1334 | 0.0 | 4.60 Comm | 0.053318 | 0.053318 | 0.053318 | 0.0 | 1.84 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.03 Other | | 0.1555 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37254 ave 37254 max 37254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37254 Ave neighs/atom = 321.155 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 : 1059939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059939 -508.22239 -508.22239 -305.21788 -78.20283 198.31932 -1035.7701 -508.22239 0 1060000 -508.22552 -508.22552 -1.2479036 -4.6214495 -5.3099046 6.1876434 -508.22552 0 1060100 -508.22558 -508.22558 -1.7085355 -1.1919354 -5.7959968 1.8623256 -508.22558 0 1060200 -508.22558 -508.22558 -0.10492941 0.51515352 -0.11425603 -0.7156857 -508.22558 0 1060300 -508.22558 -508.22558 0.00040690874 -0.0041147596 -0.0036620416 0.0089975275 -508.22558 0 1060400 -508.22558 -508.22558 4.5802771e-07 -3.3037034e-06 3.0949088e-05 -2.6271301e-05 -508.22558 0 1060500 -508.22558 -508.22558 2.9097566e-09 7.6866776e-10 8.4877047e-09 -5.2710262e-10 -508.22558 0 1060549 -508.22558 -508.22558 3.4493533e-09 5.2130589e-09 2.1010966e-09 3.0339043e-09 -508.22558 0 Loop time of 2.08282 on 1 procs for 610 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 = -508.222394909 -508.225581595 -508.225581595 Force two-norm initial, final = 0.868197 5.64265e-12 Force max component initial, final = 0.817364 4.11291e-12 Final line search alpha, max atom move = 1 4.11291e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8039 | 1.8039 | 1.8039 | 0.0 | 86.61 Neigh | 0.12342 | 0.12342 | 0.12342 | 0.0 | 5.93 Comm | 0.032759 | 0.032759 | 0.032759 | 0.0 | 1.57 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.04 Other | | 0.1217 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37254 ave 37254 max 37254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37254 Ave neighs/atom = 321.155 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060549 -508.33086 -508.33086 -309.52129 -334.93493 290.36773 -883.99666 -508.33086 0 1060600 -508.33292 -508.33292 2.756597 13.486424 -6.6106106 1.3939773 -508.33292 0 1060700 -508.33298 -508.33298 -3.3062146 -5.1040269 -1.5440742 -3.2705427 -508.33298 0 1060800 -508.33298 -508.33298 0.13516783 0.072328918 0.22390937 0.10926521 -508.33298 0 1060900 -508.33298 -508.33298 0.0015637733 -0.0012179589 0.0027566464 0.0031526324 -508.33298 0 1060967 -508.33298 -508.33298 -3.4667027e-07 8.4274901e-07 1.8171938e-05 -2.0054698e-05 -508.33298 0 Loop time of 1.78713 on 1 procs for 418 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 = -508.330861004 -508.332978583 -508.332978583 Force two-norm initial, final = 0.803336 2.14722e-08 Force max component initial, final = 0.697447 1.58239e-08 Final line search alpha, max atom move = 1 1.58239e-08 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6161 | 1.6161 | 1.6161 | 0.0 | 90.43 Neigh | 0.066175 | 0.066175 | 0.066175 | 0.0 | 3.70 Comm | 0.021982 | 0.021982 | 0.021982 | 0.0 | 1.23 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.03 Other | | 0.08218 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 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 : 1060967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060967 -508.41233 -508.41233 -263.86703 -526.29682 374.21015 -639.51442 -508.41233 0 1061000 -508.41336 -508.41336 -99.896966 -100.15354 -78.697936 -120.83942 -508.41336 0 1061100 -508.41342 -508.41342 -1.1975495 3.1364273 -1.0443857 -5.68469 -508.41342 0 1061200 -508.41342 -508.41342 -11.427351 -13.654152 -9.534854 -11.093047 -508.41342 0 1061300 -508.41342 -508.41342 -1.1191559 -2.2080444 -1.0988872 -0.050536171 -508.41342 0 1061400 -508.41342 -508.41342 -0.0084645328 0.00093589898 0.046613785 -0.072943282 -508.41342 0 1061500 -508.41342 -508.41342 3.5882636e-05 6.9963533e-05 0.00051780458 -0.00048012021 -508.41342 0 1061600 -508.41342 -508.41342 9.3691641e-07 6.2595291e-07 2.1826981e-06 2.09821e-09 -508.41342 0 1061700 -508.41342 -508.41342 1.02657e-07 1.5198582e-07 2.0362076e-07 -4.7635565e-08 -508.41342 0 1061716 -508.41342 -508.41342 -2.2226535e-08 5.6690532e-08 -7.2595423e-09 -1.1611059e-07 -508.41342 0 Loop time of 2.60414 on 1 procs for 749 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 = -508.41232567 -508.413420603 -508.413420603 Force two-norm initial, final = 0.728701 1.02826e-10 Force max component initial, final = 0.504462 9.15938e-11 Final line search alpha, max atom move = 1 9.15938e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3913 | 2.3913 | 2.3913 | 0.0 | 91.83 Neigh | 0.050979 | 0.050979 | 0.050979 | 0.0 | 1.96 Comm | 0.046558 | 0.046558 | 0.046558 | 0.0 | 1.79 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.04 Other | | 0.1142 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061716 -508.46195 -508.46195 -157.20917 -596.17151 443.05963 -318.51564 -508.46195 0 1061800 -508.4623 -508.4623 -0.55995126 -5.7666926 1.6032245 2.4836143 -508.4623 0 1061900 -508.4623 -508.4623 1.0397346 1.4046395 0.36631243 1.3482518 -508.4623 0 1062000 -508.4623 -508.4623 -0.53833824 -0.23634133 -1.6201541 0.24148072 -508.4623 0 1062100 -508.4623 -508.4623 0.0047396859 0.021667348 0.064297045 -0.071745335 -508.4623 0 1062200 -508.4623 -508.4623 0.014148183 3.861516e-05 0.0048071095 0.037598824 -508.4623 0 1062300 -508.4623 -508.4623 0.00027533774 -0.0058461819 0.013184917 -0.0065127215 -508.4623 0 1062400 -508.4623 -508.4623 0.00030719407 0.006197517 0.0041527309 -0.0094286658 -508.4623 0 1062500 -508.4623 -508.4623 1.9502889e-08 -1.1721003e-06 1.3684389e-06 -1.3782995e-07 -508.4623 0 1062600 -508.4623 -508.4623 -2.9648637e-08 -5.9322201e-08 -3.4996173e-08 5.3724635e-09 -508.4623 0 1062654 -508.4623 -508.4623 3.6150493e-09 -8.8893015e-10 6.446496e-09 5.2875821e-09 -508.4623 0 Loop time of 2.6314 on 1 procs for 938 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 = -508.461946441 -508.462302339 -508.462302339 Force two-norm initial, final = 0.640368 7.75962e-12 Force max component initial, final = 0.4702 5.08255e-12 Final line search alpha, max atom move = 1 5.08255e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3764 | 2.3764 | 2.3764 | 0.0 | 90.31 Neigh | 0.042929 | 0.042929 | 0.042929 | 0.0 | 1.63 Comm | 0.069297 | 0.069297 | 0.069297 | 0.0 | 2.63 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.04 Other | | 0.1414 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062654 -508.47782 -508.47782 -13.513275 -551.01517 497.00577 13.469581 -508.47782 0 1062700 -508.47796 -508.47796 -0.076288652 3.1296672 -2.4659123 -0.89262088 -508.47796 0 1062800 -508.47796 -508.47796 0.16624643 0.15449367 -0.23858644 0.58283206 -508.47796 0 1062900 -508.47796 -508.47796 -0.1610977 0.27493184 -0.29828876 -0.45993617 -508.47796 0 1063000 -508.47796 -508.47796 -0.00080469529 0.0039677635 0.021938703 -0.028320553 -508.47796 0 1063100 -508.47796 -508.47796 -0.00027594648 -0.0015314963 -0.0010796198 0.0017832767 -508.47796 0 1063177 -508.47796 -508.47796 1.1392828e-07 -9.4207637e-08 4.2106982e-07 1.4922667e-08 -508.47796 0 Loop time of 1.65512 on 1 procs for 523 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 = -508.477819078 -508.477962323 -508.477962323 Force two-norm initial, final = 0.585779 1.58523e-09 Force max component initial, final = 0.434547 5.28112e-10 Final line search alpha, max atom move = 1 5.28112e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4511 | 1.4511 | 1.4511 | 0.0 | 87.67 Neigh | 0.021405 | 0.021405 | 0.021405 | 0.0 | 1.29 Comm | 0.056469 | 0.056469 | 0.056469 | 0.0 | 3.41 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.04 Other | | 0.1253 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 1063177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063177 -508.46142 -508.46142 102.92797 -480.24934 532.01124 257.02202 -508.46142 0 1063200 -508.4617 -508.4617 -21.299604 -5.5190192 -68.451326 10.071535 -508.4617 0 1063300 -508.46171 -508.46171 0.59197838 4.976802 1.7687213 -4.9695881 -508.46171 0 1063400 -508.46171 -508.46171 -4.9255869 -5.2645351 -5.8078011 -3.7044243 -508.46171 0 1063500 -508.46171 -508.46171 0.38941989 0.49385448 1.874581 -1.2001759 -508.46171 0 1063600 -508.46171 -508.46171 0.034804173 -0.10525678 0.029608852 0.18006045 -508.46171 0 1063700 -508.46171 -508.46171 7.0148134e-05 4.4953576e-05 -0.0019372114 0.0021027022 -508.46171 0 1063800 -508.46171 -508.46171 -9.5444753e-06 -0.00015952496 -5.4292984e-05 0.00018518451 -508.46171 0 1063900 -508.46171 -508.46171 -2.8162857e-07 1.0492283e-05 1.0116424e-05 -2.1453594e-05 -508.46171 0 1063955 -508.46171 -508.46171 -2.1306113e-08 -2.4078312e-07 2.0307754e-07 -2.6212755e-08 -508.46171 0 Loop time of 2.53087 on 1 procs for 778 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 = -508.461420794 -508.461714825 -508.461714825 Force two-norm initial, final = 0.603418 2.62398e-10 Force max component initial, final = 0.419557 1.89949e-10 Final line search alpha, max atom move = 1 1.89949e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3131 | 2.3131 | 2.3131 | 0.0 | 91.40 Neigh | 0.050928 | 0.050928 | 0.050928 | 0.0 | 2.01 Comm | 0.040447 | 0.040447 | 0.040447 | 0.0 | 1.60 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.04 Other | | 0.1251 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063955 -508.41577 -508.41577 155.67357 -444.84437 548.14491 363.72018 -508.41577 0 1064000 -508.41615 -508.41615 -9.8821495 -1.5680263 -23.539253 -4.5391693 -508.41615 0 1064100 -508.41617 -508.41617 0.010049027 -0.18455589 0.091980325 0.12272265 -508.41617 0 1064200 -508.41617 -508.41617 0.00046462118 9.6073125e-05 6.2064412e-05 0.001235726 -508.41617 0 1064300 -508.41617 -508.41617 -0.00010949934 -0.0001538335 -0.00012543135 -4.9233175e-05 -508.41617 0 1064400 -508.41617 -508.41617 -1.1714117e-07 -1.9497779e-07 -1.3154849e-07 -2.4897221e-08 -508.41617 0 1064500 -508.41617 -508.41617 -4.8600067e-09 5.2246072e-10 -1.9140097e-08 4.0376156e-09 -508.41617 0 1064559 -508.41617 -508.41617 1.1311315e-09 -4.4956866e-09 -8.034606e-10 8.6925418e-09 -508.41617 0 Loop time of 2.03043 on 1 procs for 604 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 = -508.415772134 -508.416166017 -508.416166017 Force two-norm initial, final = 0.630339 8.34803e-12 Force max component initial, final = 0.432305 6.85542e-12 Final line search alpha, max atom move = 1 6.85542e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8574 | 1.8574 | 1.8574 | 0.0 | 91.48 Neigh | 0.021512 | 0.021512 | 0.021512 | 0.0 | 1.06 Comm | 0.060078 | 0.060078 | 0.060078 | 0.0 | 2.96 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.04 Other | | 0.09042 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064559 -508.3448 -508.3448 172.58649 -422.98109 542.68812 398.05244 -508.3448 0 1064600 -508.3452 -508.3452 -5.4990953 -3.3527144 -3.3576965 -9.786875 -508.3452 0 1064700 -508.34521 -508.34521 -0.33334588 -0.72123617 0.011226259 -0.29002772 -508.34521 0 1064800 -508.34521 -508.34521 -0.31301692 0.38897984 -0.63595283 -0.69207778 -508.34521 0 1064900 -508.34521 -508.34521 -0.067780103 -0.054260548 -0.13297894 -0.016100817 -508.34521 0 1065000 -508.34521 -508.34521 1.459383e-05 0.00011620527 -0.0003447979 0.00027237412 -508.34521 0 1065100 -508.34521 -508.34521 1.8726578e-05 2.2229731e-05 2.0458846e-05 1.3491156e-05 -508.34521 0 1065200 -508.34521 -508.34521 1.1328134e-07 9.4225203e-08 1.3886166e-07 1.0675716e-07 -508.34521 0 1065215 -508.34521 -508.34521 8.1188743e-07 2.5715532e-07 1.377934e-06 8.0057301e-07 -508.34521 0 Loop time of 2.26917 on 1 procs for 656 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 = -508.344798412 -508.345209749 -508.345209749 Force two-norm initial, final = 0.630985 1.27452e-09 Force max component initial, final = 0.428038 1.08668e-09 Final line search alpha, max atom move = 1 1.08668e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0409 | 2.0409 | 2.0409 | 0.0 | 89.94 Neigh | 0.045277 | 0.045277 | 0.045277 | 0.0 | 2.00 Comm | 0.079605 | 0.079605 | 0.079605 | 0.0 | 3.51 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.04 Other | | 0.1024 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 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 : 1065215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065215 -508.2564 -508.2564 228.74043 -316.48041 510.5095 492.1922 -508.2564 0 1065300 -508.25704 -508.25704 -0.47343612 -0.1382205 -2.1434596 0.86137176 -508.25704 0 1065400 -508.25704 -508.25704 -0.88976481 -2.0192541 -0.013331443 -0.63670892 -508.25704 0 1065500 -508.25704 -508.25704 -0.0055759269 0.0046828252 -0.010124785 -0.011285821 -508.25704 0 1065600 -508.25704 -508.25704 0.00050910146 3.8969728e-05 0.0010370311 0.00045130353 -508.25704 0 1065700 -508.25704 -508.25704 2.457497e-09 -5.0252654e-07 4.9860664e-07 1.1292392e-08 -508.25704 0 1065800 -508.25704 -508.25704 3.5007322e-09 6.8982857e-09 2.5728811e-08 -2.2124901e-08 -508.25704 0 1065837 -508.25704 -508.25704 1.1699082e-08 1.1507758e-08 1.066988e-08 1.2919609e-08 -508.25704 0 Loop time of 2.09912 on 1 procs for 622 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 = -508.25640258 -508.257039756 -508.257039756 Force two-norm initial, final = 0.62004 1.61665e-11 Force max component initial, final = 0.402697 1.01912e-11 Final line search alpha, max atom move = 1 1.01912e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8665 | 1.8665 | 1.8665 | 0.0 | 88.92 Neigh | 0.045227 | 0.045227 | 0.045227 | 0.0 | 2.15 Comm | 0.045291 | 0.045291 | 0.045291 | 0.0 | 2.16 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.04 Other | | 0.1411 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065837 -508.16577 -508.16577 354.54867 -65.754563 447.96545 681.43511 -508.16577 0 1065900 -508.16719 -508.16719 7.973754 12.811795 2.9481613 8.161306 -508.16719 0 1066000 -508.16721 -508.16721 0.019088157 0.57632347 -0.37905682 -0.14000219 -508.16721 0 1066100 -508.16721 -508.16721 0.076761999 -0.017600298 -0.013087254 0.26097355 -508.16721 0 1066200 -508.16721 -508.16721 -0.46289357 -0.50555422 -0.31295194 -0.57017456 -508.16721 0 1066300 -508.16721 -508.16721 0.00016482212 0.0018564829 -0.0021995429 0.00083752629 -508.16721 0 1066400 -508.16721 -508.16721 -5.354081e-07 -1.8916328e-06 3.3092643e-06 -3.0238559e-06 -508.16721 0 1066500 -508.16721 -508.16721 4.7010428e-08 5.7997476e-08 3.5423521e-08 4.7610288e-08 -508.16721 0 1066581 -508.16721 -508.16721 -1.3483735e-09 -2.073764e-09 -3.0569685e-09 1.0856121e-09 -508.16721 0 Loop time of 2.44787 on 1 procs for 744 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.165765826 -508.167211076 -508.167211076 Force two-norm initial, final = 0.663309 6.00263e-12 Force max component initial, final = 0.537603 2.41207e-12 Final line search alpha, max atom move = 1 2.41207e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1578 | 2.1578 | 2.1578 | 0.0 | 88.15 Neigh | 0.078905 | 0.078905 | 0.078905 | 0.0 | 3.22 Comm | 0.054665 | 0.054665 | 0.054665 | 0.0 | 2.23 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.04 Other | | 0.1553 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066581 -508.09028 -508.09028 367.57232 72.075769 354.7215 675.91969 -508.09028 0 1066600 -508.09167 -508.09167 21.531975 43.63762 -1.3861458 22.344451 -508.09167 0 1066700 -508.09186 -508.09186 -5.6529878 -5.7146747 -4.7455071 -6.4987815 -508.09186 0 1066800 -508.09186 -508.09186 2.486671 1.7046922 3.4213253 2.3339956 -508.09186 0 1066900 -508.09186 -508.09186 -0.21197912 -0.68556432 -0.12886265 0.17848963 -508.09186 0 1067000 -508.09186 -508.09186 0.11162977 -0.05103471 0.15362518 0.23229884 -508.09186 0 1067100 -508.09186 -508.09186 5.2126314e-05 -0.0006282884 -0.00012490596 0.00090957331 -508.09186 0 1067200 -508.09186 -508.09186 1.2844155e-06 1.1016086e-06 1.4333691e-06 1.3182688e-06 -508.09186 0 1067300 -508.09186 -508.09186 2.2946338e-08 2.9765937e-08 1.660189e-08 2.2471187e-08 -508.09186 0 1067327 -508.09186 -508.09186 -3.8221943e-10 -2.2206943e-09 9.2995723e-11 9.8104027e-10 -508.09186 0 Loop time of 2.1572 on 1 procs for 746 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 = -508.090282151 -508.091858468 -508.091858468 Force two-norm initial, final = 0.625782 6.35111e-12 Force max component initial, final = 0.533386 1.75287e-12 Final line search alpha, max atom move = 1 1.75287e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9566 | 1.9566 | 1.9566 | 0.0 | 90.70 Neigh | 0.042585 | 0.042585 | 0.042585 | 0.0 | 1.97 Comm | 0.03818 | 0.03818 | 0.03818 | 0.0 | 1.77 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.05 Other | | 0.1187 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067327 -508.03525 -508.03525 225.69963 -10.577526 238.19799 449.47844 -508.03525 0 1067400 -508.03598 -508.03598 1.1823589 -0.94849717 0.48822991 4.0073439 -508.03598 0 1067500 -508.03599 -508.03599 1.7114205 3.2830733 0.75152043 1.0996676 -508.03599 0 1067600 -508.03599 -508.03599 0.023164666 0.078007347 0.1053431 -0.11385644 -508.03599 0 1067700 -508.03599 -508.03599 0.00034599811 0.00020365138 0.0002253002 0.00060904274 -508.03599 0 1067800 -508.03599 -508.03599 3.6893348e-07 3.6228176e-07 4.175457e-07 3.2697297e-07 -508.03599 0 1067900 -508.03599 -508.03599 -3.1458025e-09 -5.0116842e-09 8.1937417e-10 -5.2450976e-09 -508.03599 0 1068000 -508.03599 -508.03599 -7.4821681e-09 -8.0406254e-09 -7.9743113e-09 -6.4315675e-09 -508.03599 0 1068002 -508.03599 -508.03599 5.9778821e-10 1.0007658e-09 2.1572338e-09 -1.364635e-09 -508.03599 0 Loop time of 2.1262 on 1 procs for 675 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 = -508.035249661 -508.035991241 -508.035991241 Force two-norm initial, final = 0.415751 2.88938e-12 Force max component initial, final = 0.354793 1.70304e-12 Final line search alpha, max atom move = 1 1.70304e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8918 | 1.8918 | 1.8918 | 0.0 | 88.97 Neigh | 0.053303 | 0.053303 | 0.053303 | 0.0 | 2.51 Comm | 0.038364 | 0.038364 | 0.038364 | 0.0 | 1.80 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.04 Other | | 0.1416 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068002 -507.99915 -507.99915 75.867957 -92.217035 116.65451 203.1664 -507.99915 0 1068100 -507.99931 -507.99931 -1.0647191 -1.2365811 -2.2664255 0.30884911 -507.99931 0 1068200 -507.99931 -507.99931 0.34773999 0.24548034 0.61773334 0.18000631 -507.99931 0 1068300 -507.99931 -507.99931 -0.0075350551 -0.016067259 0.020921681 -0.027459587 -507.99931 0 1068400 -507.99931 -507.99931 0.00016067645 -0.0017422297 0.0035209608 -0.0012967017 -507.99931 0 1068500 -507.99931 -507.99931 -4.7697258e-09 -5.6532374e-08 5.4688964e-08 -1.2465767e-08 -507.99931 0 1068600 -507.99931 -507.99931 -3.8290717e-08 -5.2711577e-08 -2.0165938e-08 -4.1994635e-08 -507.99931 0 1068606 -507.99931 -507.99931 -2.6811247e-09 -2.0921901e-09 -4.1264069e-09 -1.8247771e-09 -507.99931 0 Loop time of 2.11063 on 1 procs for 604 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 = -507.999147292 -507.99931135 -507.99931135 Force two-norm initial, final = 0.204587 5.16543e-12 Force max component initial, final = 0.160398 3.25788e-12 Final line search alpha, max atom move = 1 3.25788e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9028 | 1.9028 | 1.9028 | 0.0 | 90.16 Neigh | 0.053674 | 0.053674 | 0.053674 | 0.0 | 2.54 Comm | 0.02619 | 0.02619 | 0.02619 | 0.0 | 1.24 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.04 Other | | 0.1271 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37426 ave 37426 max 37426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37426 Ave neighs/atom = 322.638 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068606 -507.98151 -507.98151 -29.983112 -75.277661 -2.4674428 -12.204234 -507.98151 0 1068700 -507.98153 -507.98153 1.2602842 -1.7270791 0.71387062 4.7940612 -507.98153 0 1068800 -507.98153 -507.98153 -0.85505533 -0.37324617 -1.2240351 -0.96788477 -507.98153 0 1068900 -507.98153 -507.98153 -0.079331519 -0.2636661 0.13196644 -0.1062949 -507.98153 0 1069000 -507.98153 -507.98153 -0.026067385 -0.023272784 -0.0018043397 -0.053125031 -507.98153 0 1069100 -507.98153 -507.98153 -5.7820866e-06 -7.3691648e-06 -7.5681381e-06 -2.4089568e-06 -507.98153 0 1069200 -507.98153 -507.98153 9.2372074e-09 3.5068005e-08 2.1297139e-08 -2.8653521e-08 -507.98153 0 1069277 -507.98153 -507.98153 3.7201752e-09 -3.6310204e-09 4.0980889e-09 1.0693457e-08 -507.98153 0 Loop time of 2.16616 on 1 procs for 671 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 = -507.981506469 -507.981526368 -507.981526368 Force two-norm initial, final = 0.0629278 1.46226e-11 Force max component initial, final = 0.0594353 8.44281e-12 Final line search alpha, max atom move = 1 8.44281e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9758 | 1.9758 | 1.9758 | 0.0 | 91.21 Neigh | 0.0013387 | 0.0013387 | 0.0013387 | 0.0 | 0.06 Comm | 0.026041 | 0.026041 | 0.026041 | 0.0 | 1.20 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.04 Other | | 0.162 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069277 -507.98357 -507.98357 -128.11827 -64.31323 -118.69215 -201.34943 -507.98357 0 1069300 -507.98381 -507.98381 4.0764871 59.286751 -23.453753 -23.603537 -507.98381 0 1069400 -507.98383 -507.98383 -5.3137633 -2.0440981 -4.7601255 -9.1370662 -507.98383 0 1069500 -507.98384 -507.98384 -1.531136 -1.3287732 0.85144553 -4.1160804 -507.98384 0 1069600 -507.98384 -507.98384 0.030374075 1.358908 0.042360304 -1.3101461 -507.98384 0 1069700 -507.98384 -507.98384 0.00081152026 0.0071472884 -0.0087155767 0.0040028491 -507.98384 0 1069800 -507.98384 -507.98384 -9.8857121e-06 -3.5955893e-05 -5.7607969e-06 1.2059553e-05 -507.98384 0 1069900 -507.98384 -507.98384 -4.6659939e-07 -6.0531014e-07 -8.0069066e-07 6.202626e-09 -507.98384 0 1070000 -507.98384 -507.98384 -1.1617331e-08 -3.3116059e-08 -8.8055848e-09 7.0696514e-09 -507.98384 0 1070100 -507.98384 -507.98384 3.7302909e-09 2.2423036e-09 7.8744318e-09 1.0741373e-09 -507.98384 0 1070101 -507.98384 -507.98384 -1.2219854e-09 -1.954493e-09 4.352981e-10 -2.1467611e-09 -507.98384 0 Loop time of 2.4525 on 1 procs for 824 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 = -507.983570167 -507.983836706 -507.983836706 Force two-norm initial, final = 0.202696 2.91464e-12 Force max component initial, final = 0.158971 1.69486e-12 Final line search alpha, max atom move = 1 1.69486e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1733 | 2.1733 | 2.1733 | 0.0 | 88.62 Neigh | 0.040978 | 0.040978 | 0.040978 | 0.0 | 1.67 Comm | 0.062771 | 0.062771 | 0.062771 | 0.0 | 2.56 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.04 Other | | 0.1742 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 1070101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070101 -508.00752 -508.00752 -230.18301 -96.150557 -233.13179 -361.26668 -508.00752 0 1070200 -508.00837 -508.00837 -2.1474013 -1.2789169 -6.0464952 0.88320818 -508.00837 0 1070300 -508.00837 -508.00837 1.2529496 -0.047059816 5.0036711 -1.1977626 -508.00837 0 1070400 -508.00837 -508.00837 -0.23144404 -0.4163925 -0.0041361695 -0.27380344 -508.00837 0 1070500 -508.00837 -508.00837 -0.00062858746 -0.0010927643 0.0011170026 -0.0019100007 -508.00837 0 1070600 -508.00837 -508.00837 -2.1177529e-05 -2.876578e-05 0.00014510161 -0.00017986841 -508.00837 0 1070700 -508.00837 -508.00837 -2.1863186e-07 2.421045e-07 5.7013256e-07 -1.4681326e-06 -508.00837 0 1070800 -508.00837 -508.00837 1.0137067e-08 1.6041218e-08 2.7972981e-09 1.1572684e-08 -508.00837 0 1070808 -508.00837 -508.00837 -5.706036e-09 -7.6458793e-09 -6.7925052e-09 -2.6797236e-09 -508.00837 0 Loop time of 2.43985 on 1 procs for 707 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 = -508.007519875 -508.008374884 -508.008374884 Force two-norm initial, final = 0.367476 9.86266e-12 Force max component initial, final = 0.285196 6.0348e-12 Final line search alpha, max atom move = 1 6.0348e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1696 | 2.1696 | 2.1696 | 0.0 | 88.92 Neigh | 0.034185 | 0.034185 | 0.034185 | 0.0 | 1.40 Comm | 0.057736 | 0.057736 | 0.057736 | 0.0 | 2.37 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.03 Other | | 0.1773 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070808 -508.05378 -508.05378 -268.62099 -39.381647 -336.02092 -430.4604 -508.05378 0 1070900 -508.05507 -508.05507 1.667352 -5.5459601 2.4865449 8.0614713 -508.05507 0 1071000 -508.05507 -508.05507 0.56056964 1.0685266 0.32017587 0.2930064 -508.05507 0 1071100 -508.05507 -508.05507 -0.6765993 -1.0863051 -0.6071274 -0.33636542 -508.05507 0 1071200 -508.05507 -508.05507 0.016183053 0.007432343 0.028569648 0.012547169 -508.05507 0 1071300 -508.05507 -508.05507 9.4419861e-06 2.3914925e-05 3.3478716e-05 -2.9067683e-05 -508.05507 0 1071400 -508.05507 -508.05507 4.2531717e-08 1.5955673e-07 3.968131e-10 -3.2358393e-08 -508.05507 0 1071487 -508.05507 -508.05507 1.5628131e-09 -1.6372712e-08 -1.5964144e-08 3.7025296e-08 -508.05507 0 Loop time of 1.75347 on 1 procs for 679 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 = -508.053780812 -508.05507221 -508.05507221 Force two-norm initial, final = 0.457619 3.53156e-11 Force max component initial, final = 0.339742 2.92203e-11 Final line search alpha, max atom move = 1 2.92203e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5991 | 1.5991 | 1.5991 | 0.0 | 91.19 Neigh | 0.028551 | 0.028551 | 0.028551 | 0.0 | 1.63 Comm | 0.031045 | 0.031045 | 0.031045 | 0.0 | 1.77 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.05 Other | | 0.09381 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071487 -508.11408 -508.11408 -114.05863 282.18657 -418.15097 -206.2115 -508.11408 0 1071500 -508.11456 -508.11456 39.077258 27.920635 28.922409 60.38873 -508.11456 0 1071600 -508.11464 -508.11464 2.9221363 7.0913522 6.8043893 -5.1293325 -508.11464 0 1071700 -508.11464 -508.11464 -2.6384317 -9.5025575 -2.8339313 4.4211938 -508.11464 0 1071800 -508.11464 -508.11464 -1.3816977 -2.9538177 -0.60727753 -0.58399793 -508.11464 0 1071900 -508.11464 -508.11464 -0.029610809 -0.026315218 -0.041658405 -0.020858804 -508.11464 0 1072000 -508.11464 -508.11464 0.00011757749 0.00015274735 5.1154838e-05 0.00014883027 -508.11464 0 1072072 -508.11464 -508.11464 9.7160533e-07 -4.6673489e-07 3.8060227e-06 -4.2447176e-07 -508.11464 0 Loop time of 1.56378 on 1 procs for 585 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 = -508.114075412 -508.114643355 -508.114643355 Force two-norm initial, final = 0.443363 3.28054e-09 Force max component initial, final = 0.329942 3.00334e-09 Final line search alpha, max atom move = 1 3.00334e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3019 | 1.3019 | 1.3019 | 0.0 | 83.25 Neigh | 0.12428 | 0.12428 | 0.12428 | 0.0 | 7.95 Comm | 0.031558 | 0.031558 | 0.031558 | 0.0 | 2.02 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.05 Other | | 0.1052 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 110 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 : 1072072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072072 -508.17074 -508.17074 43.840032 564.04721 -478.72066 46.193555 -508.17074 0 1072100 -508.17093 -508.17093 -1.4230077 -2.8582983 -0.93614878 -0.47457604 -508.17093 0 1072200 -508.17094 -508.17094 -0.0075232877 -0.02288659 0.0029904188 -0.0026736919 -508.17094 0 1072300 -508.17094 -508.17094 -0.0020221098 -0.0066670956 -0.0092483475 0.0098491137 -508.17094 0 1072400 -508.17094 -508.17094 -0.0042330116 -0.0033131809 -0.0051006385 -0.0042852155 -508.17094 0 1072500 -508.17094 -508.17094 -1.1337447e-07 -1.0786327e-07 -1.0974956e-07 -1.2251059e-07 -508.17094 0 1072600 -508.17094 -508.17094 2.4940928e-08 4.096989e-08 1.6261041e-08 1.7591854e-08 -508.17094 0 1072700 -508.17094 -508.17094 1.2091416e-09 2.3141043e-09 2.4030061e-09 -1.0896856e-09 -508.17094 0 1072749 -508.17094 -508.17094 -1.8464238e-09 2.4345629e-09 4.5762253e-10 -8.4314567e-09 -508.17094 0 Loop time of 1.71803 on 1 procs for 677 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 = -508.170742231 -508.170935409 -508.170935409 Force two-norm initial, final = 0.587 8.29702e-12 Force max component initial, final = 0.445013 6.65218e-12 Final line search alpha, max atom move = 1 6.65218e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5766 | 1.5766 | 1.5766 | 0.0 | 91.77 Neigh | 0.002579 | 0.002579 | 0.002579 | 0.0 | 0.15 Comm | 0.028873 | 0.028873 | 0.028873 | 0.0 | 1.68 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.05 Other | | 0.109 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072749 -508.21309 -508.21309 65.429504 638.40174 -518.61762 76.504398 -508.21309 0 1072800 -508.21328 -508.21328 -0.66179145 2.157917 1.3916223 -5.5349136 -508.21328 0 1072900 -508.21328 -508.21328 0.41870729 -0.62395219 0.70186883 1.1782052 -508.21328 0 1073000 -508.21328 -508.21328 0.34319473 1.1989631 1.10318 -1.2725589 -508.21328 0 1073100 -508.21328 -508.21328 0.087235841 0.22801645 0.060343336 -0.026652269 -508.21328 0 1073200 -508.21328 -508.21328 0.00031157305 0.00027501166 -0.0005145058 0.0011742133 -508.21328 0 1073300 -508.21328 -508.21328 1.0875147e-06 -1.4301849e-05 8.4526205e-06 9.1117731e-06 -508.21328 0 1073303 -508.21328 -508.21328 -1.3013605e-07 -5.2406489e-07 -3.6676722e-07 5.0042397e-07 -508.21328 0 Loop time of 2.48527 on 1 procs for 554 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 = -508.21309255 -508.213277207 -508.213277207 Force two-norm initial, final = 0.652809 6.08682e-09 Force max component initial, final = 0.503687 1.81793e-09 Final line search alpha, max atom move = 1 1.81793e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2876 | 2.2876 | 2.2876 | 0.0 | 92.04 Neigh | 0.0033481 | 0.0033481 | 0.0033481 | 0.0 | 0.13 Comm | 0.024795 | 0.024795 | 0.024795 | 0.0 | 1.00 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.03 Other | | 0.1686 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37274 ave 37274 max 37274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37274 Ave neighs/atom = 321.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073303 -508.23653 -508.23653 8.8004168 605.40169 -541.51111 -37.489331 -508.23653 0 1073400 -508.23675 -508.23675 1.5472674 1.1242917 2.3522994 1.1652111 -508.23675 0 1073500 -508.23675 -508.23675 -1.1808138 -1.8066206 0.39103562 -2.1268565 -508.23675 0 1073600 -508.23675 -508.23675 -0.30735848 -0.25882503 -0.14030622 -0.5229442 -508.23675 0 1073700 -508.23675 -508.23675 -6.0662988e-05 -0.0045792158 -0.0038375567 0.0082347836 -508.23675 0 1073800 -508.23675 -508.23675 -1.8913708e-07 -4.2744299e-07 -7.1581989e-07 5.7585163e-07 -508.23675 0 1073900 -508.23675 -508.23675 -1.6116339e-08 -3.2012218e-08 -1.6990816e-08 6.5401731e-10 -508.23675 0 1073940 -508.23675 -508.23675 3.2148098e-09 9.8889285e-09 -6.798807e-09 6.5543077e-09 -508.23675 0 Loop time of 2.02809 on 1 procs for 637 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 = -508.236533893 -508.236746789 -508.236746789 Force two-norm initial, final = 0.642949 1.10139e-11 Force max component initial, final = 0.477669 7.80003e-12 Final line search alpha, max atom move = 1 7.80003e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8552 | 1.8552 | 1.8552 | 0.0 | 91.48 Neigh | 0.008806 | 0.008806 | 0.008806 | 0.0 | 0.43 Comm | 0.060346 | 0.060346 | 0.060346 | 0.0 | 2.98 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.04 Other | | 0.1027 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37250 ave 37250 max 37250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37250 Ave neighs/atom = 321.121 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 : 1073940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073940 -508.23882 -508.23882 -48.332827 549.16739 -548.55951 -145.60637 -508.23882 0 1074000 -508.23904 -508.23904 -9.6628075 -21.887612 2.2152548 -9.3160654 -508.23904 0 1074100 -508.23904 -508.23904 0.47291391 0.60365335 0.62945253 0.18563583 -508.23904 0 1074200 -508.23904 -508.23904 -0.13865537 0.12216143 0.23725149 -0.77537904 -508.23904 0 1074300 -508.23904 -508.23904 -0.061220772 -0.058370997 -0.059026024 -0.066265293 -508.23904 0 1074400 -508.23904 -508.23904 0.00010138124 -0.016869111 -0.0045016003 0.021674855 -508.23904 0 1074500 -508.23904 -508.23904 2.3584941e-05 2.0285134e-05 2.3883634e-05 2.6586054e-05 -508.23904 0 1074600 -508.23904 -508.23904 4.2990476e-08 2.1243066e-07 -2.1305422e-07 1.2959498e-07 -508.23904 0 1074700 -508.23904 -508.23904 -5.9708034e-09 -6.9250449e-09 -5.4110689e-09 -5.5762963e-09 -508.23904 0 1074704 -508.23904 -508.23904 -2.2756918e-09 -2.4912572e-09 -1.9855464e-09 -2.3502719e-09 -508.23904 0 Loop time of 2.36702 on 1 procs for 764 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 = -508.238817666 -508.239043682 -508.239043682 Force two-norm initial, final = 0.624231 8.85862e-12 Force max component initial, final = 0.433296 2.26225e-12 Final line search alpha, max atom move = 1 2.26225e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.116 | 2.116 | 2.116 | 0.0 | 89.39 Neigh | 0.016921 | 0.016921 | 0.016921 | 0.0 | 0.71 Comm | 0.066535 | 0.066535 | 0.066535 | 0.0 | 2.81 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.04 Other | | 0.1664 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074704 -508.21813 -508.21813 -57.100976 501.3395 -537.44268 -135.19975 -508.21813 0 1074800 -508.21828 -508.21828 0.62465506 0.20994057 0.5086356 1.155389 -508.21828 0 1074900 -508.21828 -508.21828 0.38539968 0.22015284 -0.35514718 1.2911934 -508.21828 0 1075000 -508.21828 -508.21828 0.30284736 0.18222153 0.44227636 0.2840442 -508.21828 0 1075100 -508.21828 -508.21828 -0.0085825168 -0.041923097 -0.013855349 0.030030895 -508.21828 0 1075200 -508.21828 -508.21828 0.00059459414 0.00016920045 0.00098886784 0.00062571414 -508.21828 0 1075300 -508.21828 -508.21828 -6.7871686e-08 6.2818129e-08 -2.1596422e-07 -5.0468969e-08 -508.21828 0 1075400 -508.21828 -508.21828 -5.317113e-09 -3.1000765e-10 1.0135327e-08 -2.5776658e-08 -508.21828 0 1075494 -508.21828 -508.21828 -5.3074531e-09 -3.2191886e-09 -7.5207342e-09 -5.1824365e-09 -508.21828 0 Loop time of 2.97898 on 1 procs for 790 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 = -508.218129148 -508.218276286 -508.218276286 Force two-norm initial, final = 0.58984 7.97905e-12 Force max component initial, final = 0.424021 5.93482e-12 Final line search alpha, max atom move = 1 5.93482e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.64 | 2.64 | 2.64 | 0.0 | 88.62 Neigh | 0.043546 | 0.043546 | 0.043546 | 0.0 | 1.46 Comm | 0.036716 | 0.036716 | 0.036716 | 0.0 | 1.23 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.04 Other | | 0.2574 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37062 ave 37062 max 37062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37062 Ave neighs/atom = 319.5 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075494 -508.17255 -508.17255 -24.09172 418.68348 -506.43525 15.476606 -508.17255 0 1075500 -508.17276 -508.17276 -60.577114 -16.35826 -111.29905 -54.074037 -508.17276 0 1075600 -508.17278 -508.17278 0.43643843 0.52320038 0.45535711 0.3307578 -508.17278 0 1075700 -508.17278 -508.17278 0.41691868 0.66515414 -0.10264878 0.68825068 -508.17278 0 1075800 -508.17278 -508.17278 0.21851219 -0.04273257 0.29318095 0.40508818 -508.17278 0 1075900 -508.17278 -508.17278 -0.017032787 -0.0070233486 0.0020353645 -0.046110376 -508.17278 0 1075932 -508.17278 -508.17278 -1.5334972e-05 0.00026029708 -0.00012641749 -0.00017988451 -508.17278 0 Loop time of 1.82243 on 1 procs for 438 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 = -508.172549751 -508.172775446 -508.172775446 Force two-norm initial, final = 0.522431 2.5611e-06 Force max component initial, final = 0.399538 6.19482e-07 Final line search alpha, max atom move = 1 6.19482e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.593 | 1.593 | 1.593 | 0.0 | 87.41 Neigh | 0.0070262 | 0.0070262 | 0.0070262 | 0.0 | 0.39 Comm | 0.06692 | 0.06692 | 0.06692 | 0.0 | 3.67 Output | 0.014154 | 0.014154 | 0.014154 | 0.0 | 0.78 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.03 Other | | 0.1407 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37086 ave 37086 max 37086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37086 Ave neighs/atom = 319.707 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 : 1075932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075932 -508.10183 -508.10183 23.739395 263.83498 -452.74642 260.12963 -508.10183 0 1076000 -508.10259 -508.10259 -1.0078733 14.32661 -10.526985 -6.823245 -508.10259 0 1076100 -508.10259 -508.10259 1.5279108 3.5891124 3.2371025 -2.2424824 -508.10259 0 1076200 -508.10259 -508.10259 0.3329276 0.11788938 -1.1282115 2.0091049 -508.10259 0 1076300 -508.1026 -508.1026 0.011096143 0.68342852 -0.79100178 0.14086169 -508.1026 0 1076400 -508.1026 -508.1026 0.00049285349 -0.0081085909 -0.0025510836 0.012138235 -508.1026 0 1076500 -508.1026 -508.1026 8.9445448e-06 1.6726474e-05 -6.5044948e-06 1.6611655e-05 -508.1026 0 1076600 -508.1026 -508.1026 6.5042475e-07 1.8165655e-07 1.0098556e-06 7.5976209e-07 -508.1026 0 1076700 -508.1026 -508.1026 2.9634033e-08 3.5442892e-08 5.4055274e-08 -5.9606694e-10 -508.1026 0 1076800 -508.1026 -508.1026 1.139116e-09 1.1919255e-09 1.7514313e-09 4.7399124e-10 -508.1026 0 1076838 -508.1026 -508.1026 1.5576195e-09 8.8563528e-10 -2.4275506e-09 6.214774e-09 -508.1026 0 Loop time of 2.58268 on 1 procs for 906 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 = -508.10182933 -508.102595153 -508.102595153 Force two-norm initial, final = 0.479281 5.55089e-12 Force max component initial, final = 0.357181 4.90262e-12 Final line search alpha, max atom move = 1 4.90262e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3183 | 2.3183 | 2.3183 | 0.0 | 89.76 Neigh | 0.03843 | 0.03843 | 0.03843 | 0.0 | 1.49 Comm | 0.06044 | 0.06044 | 0.06044 | 0.0 | 2.34 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.04 Other | | 0.1643 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37126 ave 37126 max 37126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37126 Ave neighs/atom = 320.052 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076838 -508.00857 -508.00857 77.95321 69.502479 -370.60848 534.96563 -508.00857 0 1076900 -508.01034 -508.01034 12.800304 10.76645 19.017584 8.6168782 -508.01034 0 1077000 -508.01037 -508.01037 0.28221966 0.48826471 0.43886862 -0.080474335 -508.01037 0 1077100 -508.01037 -508.01037 0.076751121 0.3810685 -0.17567244 0.024857304 -508.01037 0 1077155 -508.01037 -508.01037 -0.0037850609 0.0066958859 -0.0095899185 -0.0084611502 -508.01037 0 Loop time of 1.39707 on 1 procs for 317 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 = -508.008568798 -508.010371181 -508.010371181 Force two-norm initial, final = 0.550503 1.55914e-05 Force max component initial, final = 0.422073 7.5683e-06 Final line search alpha, max atom move = 1 7.5683e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1897 | 1.1897 | 1.1897 | 0.0 | 85.15 Neigh | 0.050616 | 0.050616 | 0.050616 | 0.0 | 3.62 Comm | 0.064632 | 0.064632 | 0.064632 | 0.0 | 4.63 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.03 Other | | 0.09169 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37150 ave 37150 max 37150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37150 Ave neighs/atom = 320.259 Neighbor list builds = 52 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 : 1077155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077155 -507.89817 -507.89817 134.50078 -103.56231 -273.30628 780.37092 -507.89817 0 1077200 -507.90111 -507.90111 -46.07606 -84.529992 -47.046849 -6.6513381 -507.90111 0 1077300 -507.90123 -507.90123 0.1921435 -1.971969 0.87942244 1.6689771 -507.90123 0 1077400 -507.90123 -507.90123 0.52920384 0.41086678 0.47917593 0.69756879 -507.90123 0 1077500 -507.90123 -507.90123 -0.046034934 0.21991559 -0.19566913 -0.16235127 -507.90123 0 1077600 -507.90123 -507.90123 -0.038463368 -0.041401122 -0.039998023 -0.033990958 -507.90123 0 1077700 -507.90123 -507.90123 -8.2640887e-05 0.00017829581 -7.6293859e-05 -0.00034992462 -507.90123 0 1077800 -507.90123 -507.90123 5.6217659e-07 1.7004836e-06 6.9863754e-07 -7.125914e-07 -507.90123 0 1077900 -507.90123 -507.90123 -6.8398664e-08 -4.2524705e-08 -4.4192705e-08 -1.1847858e-07 -507.90123 0 1078000 -507.90123 -507.90123 -1.8923657e-08 -2.8820744e-08 -4.3264293e-08 1.5314067e-08 -507.90123 0 1078018 -507.90123 -507.90123 8.1489277e-10 -7.8841417e-09 -1.7674389e-10 1.0505564e-08 -507.90123 0 Loop time of 3.04774 on 1 procs for 863 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 = -507.898170059 -507.901233567 -507.901233567 Force two-norm initial, final = 0.700201 1.31815e-11 Force max component initial, final = 0.615777 8.28858e-12 Final line search alpha, max atom move = 1 8.28858e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7892 | 2.7892 | 2.7892 | 0.0 | 91.52 Neigh | 0.029351 | 0.029351 | 0.029351 | 0.0 | 0.96 Comm | 0.05117 | 0.05117 | 0.05117 | 0.0 | 1.68 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.016775 | 0.016775 | 0.016775 | 0.0 | 0.55 Other | | 0.161 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37150 ave 37150 max 37150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37150 Ave neighs/atom = 320.259 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 : 1078018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078018 -507.77675 -507.77675 142.90537 -252.96386 -222.65851 904.3385 -507.77675 0 1078100 -507.7805 -507.7805 -43.854487 -23.659191 -1.2865139 -106.61776 -507.7805 0 1078200 -507.78053 -507.78053 3.238392 4.0750558 0.024549202 5.6155711 -507.78053 0 1078300 -507.78053 -507.78053 1.5035661 2.9160566 0.075571841 1.5190699 -507.78053 0 1078400 -507.78053 -507.78053 -0.19258349 -0.55947792 -0.12709998 0.10882741 -507.78053 0 1078500 -507.78053 -507.78053 -0.0060967711 -0.022518365 0.025465151 -0.0212371 -507.78053 0 1078600 -507.78053 -507.78053 -0.00010000107 -0.00020854035 -8.4067058e-06 -8.3056144e-05 -507.78053 0 1078700 -507.78053 -507.78053 -1.2471407e-06 -1.9911087e-06 -1.3406804e-06 -4.0963284e-07 -507.78053 0 1078800 -507.78053 -507.78053 -3.1907472e-09 5.0783195e-09 -8.6021942e-09 -6.0483668e-09 -507.78053 0 1078864 -507.78053 -507.78053 6.6118613e-09 -2.6762123e-10 5.0516815e-09 1.5051523e-08 -507.78053 0 Loop time of 2.5749 on 1 procs for 846 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 = -507.776754981 -507.780527031 -507.780527031 Force two-norm initial, final = 0.805704 1.25985e-11 Force max component initial, final = 0.71375 1.18776e-11 Final line search alpha, max atom move = 1 1.18776e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3228 | 2.3228 | 2.3228 | 0.0 | 90.21 Neigh | 0.083809 | 0.083809 | 0.083809 | 0.0 | 3.25 Comm | 0.035353 | 0.035353 | 0.035353 | 0.0 | 1.37 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.04 Other | | 0.1317 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 49 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078864 -507.64959 -507.64959 175.28386 -338.87461 -166.80872 1031.5349 -507.64959 0 1078900 -507.65423 -507.65423 21.047108 12.483836 22.963236 27.694254 -507.65423 0 1079000 -507.65464 -507.65464 5.5383865 6.8804354 16.464332 -6.7296075 -507.65464 0 1079100 -507.65465 -507.65465 -4.8516928 -5.9874525 -2.5550246 -6.0126014 -507.65465 0 1079200 -507.65465 -507.65465 -0.21493873 0.51747672 -1.5391103 0.37681738 -507.65465 0 1079300 -507.65465 -507.65465 -0.028202662 0.19463425 -0.19752092 -0.081721321 -507.65465 0 1079400 -507.65465 -507.65465 -0.0022690823 0.0032581328 -0.0062863493 -0.0037790305 -507.65465 0 1079500 -507.65465 -507.65465 0.0036435734 0.0013159936 0.0070534746 0.0025612521 -507.65465 0 1079600 -507.65465 -507.65465 2.0508127e-05 -0.003635334 0.003607394 8.9464396e-05 -507.65465 0 1079700 -507.65465 -507.65465 -6.5848348e-08 -2.2606245e-08 -1.5022803e-07 -2.471077e-08 -507.65465 0 1079800 -507.65465 -507.65465 1.0220157e-09 -8.4116166e-10 7.9762845e-10 3.1095802e-09 -507.65465 0 1079813 -507.65465 -507.65465 3.4560506e-09 4.2454964e-09 2.2373538e-09 3.8853016e-09 -507.65465 0 Loop time of 3.35306 on 1 procs for 949 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 = -507.649585668 -507.654649132 -507.654649132 Force two-norm initial, final = 0.915965 5.30413e-12 Force max component initial, final = 0.814339 3.35324e-12 Final line search alpha, max atom move = 1 3.35324e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8375 | 2.8375 | 2.8375 | 0.0 | 84.63 Neigh | 0.20834 | 0.20834 | 0.20834 | 0.0 | 6.21 Comm | 0.056758 | 0.056758 | 0.056758 | 0.0 | 1.69 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.04 Other | | 0.249 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 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 : 1079813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079813 -507.52756 -507.52756 207.82211 -392.46493 -105.80143 1121.7327 -507.52756 0 1079900 -507.53387 -507.53387 -7.105401 -9.8902342 -19.204585 7.7786162 -507.53387 0 1080000 -507.5339 -507.5339 -0.5974737 -0.50218132 -0.68379396 -0.60644583 -507.5339 0 1080100 -507.5339 -507.5339 -0.76723601 -0.58314862 -0.43546313 -1.2830963 -507.5339 0 1080200 -507.5339 -507.5339 -0.032537727 0.018692728 0.066027878 -0.18233379 -507.5339 0 1080300 -507.5339 -507.5339 -0.0023104268 -0.0049012767 0.0024069049 -0.0044369084 -507.5339 0 1080400 -507.5339 -507.5339 -7.1810276e-07 -1.7368198e-05 8.7685172e-06 6.4453729e-06 -507.5339 0 1080500 -507.5339 -507.5339 1.445157e-07 8.9192731e-07 -1.7874622e-06 1.329082e-06 -507.5339 0 1080600 -507.5339 -507.5339 -2.1987563e-09 2.1072835e-08 3.6916405e-09 -3.1360745e-08 -507.5339 0 1080669 -507.5339 -507.5339 -7.4951191e-10 -2.2008378e-11 2.0775255e-10 -2.4342799e-09 -507.5339 0 Loop time of 2.62011 on 1 procs for 856 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 = -507.527556088 -507.533898757 -507.533898757 Force two-norm initial, final = 0.997146 3.10958e-12 Force max component initial, final = 0.885841 1.92226e-12 Final line search alpha, max atom move = 1 1.92226e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3091 | 2.3091 | 2.3091 | 0.0 | 88.13 Neigh | 0.13484 | 0.13484 | 0.13484 | 0.0 | 5.15 Comm | 0.038174 | 0.038174 | 0.038174 | 0.0 | 1.46 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.04 Other | | 0.1367 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080669 -507.55783 -507.55783 33.050215 -38.333446 272.50761 -135.02351 -507.55783 0 1080700 -507.55792 -507.55792 3.9970641 -14.042516 16.494625 9.5390835 -507.55792 0 1080800 -507.55794 -507.55794 1.0706837 1.1425271 0.58980489 1.4797192 -507.55794 0 1080900 -507.55794 -507.55794 -0.061565731 -0.052943997 -0.059820507 -0.07193269 -507.55794 0 1081000 -507.55794 -507.55794 -0.00026315573 -0.0032739026 0.00064146471 0.0018429707 -507.55794 0 1081100 -507.55794 -507.55794 -1.604176e-07 5.6697109e-06 -4.1014389e-07 -5.7408198e-06 -507.55794 0 1081200 -507.55794 -507.55794 1.3209823e-09 3.1235199e-09 -3.6671504e-09 4.5065774e-09 -507.55794 0 1081202 -507.55794 -507.55794 -8.3131092e-09 -1.3815301e-08 4.8978336e-09 -1.602186e-08 -507.55794 0 Loop time of 1.43693 on 1 procs for 533 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 = -507.55782898 -507.557935496 -507.557935496 Force two-norm initial, final = 0.245318 1.7748e-11 Force max component initial, final = 0.215293 1.26586e-11 Final line search alpha, max atom move = 1 1.26586e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3097 | 1.3097 | 1.3097 | 0.0 | 91.14 Neigh | 0.039832 | 0.039832 | 0.039832 | 0.0 | 2.77 Comm | 0.022252 | 0.022252 | 0.022252 | 0.0 | 1.55 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.04 Other | | 0.06442 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081202 -507.44424 -507.44424 112.64345 -519.69552 -97.548742 955.1746 -507.44424 0 1081300 -507.44912 -507.44912 -23.125121 -19.840008 14.53442 -64.069774 -507.44912 0 1081400 -507.44913 -507.44913 -0.94981416 3.3899674 -2.7966723 -3.4427375 -507.44913 0 1081500 -507.44913 -507.44913 0.043913304 0.26195847 0.39204025 -0.52225881 -507.44913 0 1081600 -507.44913 -507.44913 -0.28057218 -0.26762977 -0.36892412 -0.20516264 -507.44913 0 1081700 -507.44913 -507.44913 0.036790159 0.023813726 0.007936343 0.078620409 -507.44913 0 1081800 -507.44913 -507.44913 0.012200631 0.012788764 0.011180577 0.012632552 -507.44913 0 1081900 -507.44913 -507.44913 0.0035587786 0.0054594082 0.0048457262 0.00037120145 -507.44913 0 1082000 -507.44913 -507.44913 -1.1121761e-08 -5.9592444e-07 -7.5447937e-07 1.3170385e-06 -507.44913 0 1082100 -507.44913 -507.44913 -5.4086451e-08 -2.2082219e-08 -1.0360258e-07 -3.6574557e-08 -507.44913 0 1082171 -507.44913 -507.44913 1.1325679e-08 1.3543288e-08 1.2613578e-08 7.8201719e-09 -507.44913 0 Loop time of 2.57125 on 1 procs for 969 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 = -507.444238283 -507.449134941 -507.449134941 Force two-norm initial, final = 0.910468 1.59273e-11 Force max component initial, final = 0.754613 1.07052e-11 Final line search alpha, max atom move = 1 1.07052e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3202 | 2.3202 | 2.3202 | 0.0 | 90.24 Neigh | 0.054097 | 0.054097 | 0.054097 | 0.0 | 2.10 Comm | 0.057842 | 0.057842 | 0.057842 | 0.0 | 2.25 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.04 Other | | 0.1377 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082171 -507.34636 -507.34636 -1.5568544 -617.86287 -130.19799 743.3903 -507.34636 0 1082200 -507.3495 -507.3495 -3.5791878 -41.801097 -14.842342 45.905876 -507.3495 0 1082300 -507.34969 -507.34969 4.5059625 22.181802 -3.4775781 -5.1863362 -507.34969 0 1082400 -507.3497 -507.3497 -1.9803841 -3.4866537 -0.62970717 -1.8247915 -507.3497 0 1082500 -507.3497 -507.3497 -0.13304435 -0.46838082 -0.86776414 0.9370119 -507.3497 0 1082600 -507.3497 -507.3497 -0.047251196 -0.0060254069 -0.10864659 -0.027081594 -507.3497 0 1082700 -507.3497 -507.3497 -0.00044849718 -0.00020078783 -0.0035661512 0.0024214475 -507.3497 0 1082800 -507.3497 -507.3497 -2.8591e-06 -2.3102693e-05 -3.9718139e-05 5.4243531e-05 -507.3497 0 1082900 -507.3497 -507.3497 -8.7554295e-09 -5.9994876e-08 9.4080559e-08 -6.0351972e-08 -507.3497 0 1082972 -507.3497 -507.3497 -2.6530735e-09 -2.057695e-08 -1.7732495e-09 1.4390979e-08 -507.3497 0 Loop time of 2.37412 on 1 procs for 801 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 = -507.346355809 -507.349702884 -507.349702884 Force two-norm initial, final = 0.809433 2.01606e-11 Force max component initial, final = 0.587501 1.62691e-11 Final line search alpha, max atom move = 1 1.62691e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0901 | 2.0901 | 2.0901 | 0.0 | 88.04 Neigh | 0.065875 | 0.065875 | 0.065875 | 0.0 | 2.77 Comm | 0.036382 | 0.036382 | 0.036382 | 0.0 | 1.53 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.04 Other | | 0.1805 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1082972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082972 -507.25843 -507.25843 -71.356237 -630.5256 -150.93724 567.39412 -507.25843 0 1083000 -507.26047 -507.26047 -0.77627086 21.18077 -9.3579165 -14.151666 -507.26047 0 1083100 -507.26063 -507.26063 -3.7001598 -4.3972843 -10.220255 3.5170595 -507.26063 0 1083200 -507.26063 -507.26063 -0.4178525 -0.58536758 0.62432443 -1.2925144 -507.26063 0 1083300 -507.26063 -507.26063 -0.18157177 -0.048842783 -0.66825173 0.1723792 -507.26063 0 1083400 -507.26063 -507.26063 -0.0026308738 0.010773088 0.0020547589 -0.020720469 -507.26063 0 1083500 -507.26063 -507.26063 0.0027494326 0.0045616483 -0.00051127854 0.0041979281 -507.26063 0 1083600 -507.26063 -507.26063 -0.0025322539 -0.002718103 -0.002830526 -0.0020481327 -507.26063 0 1083700 -507.26063 -507.26063 -2.7659973e-05 -4.6199461e-05 -8.917984e-06 -2.7862476e-05 -507.26063 0 1083756 -507.26063 -507.26063 3.0416566e-08 -2.4187478e-08 1.2271771e-07 -7.2805306e-09 -507.26063 0 Loop time of 2.09302 on 1 procs for 784 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 = -507.258425298 -507.260633435 -507.260633435 Force two-norm initial, final = 0.711064 2.07816e-10 Force max component initial, final = 0.498426 9.70152e-11 Final line search alpha, max atom move = 1 9.70152e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8997 | 1.8997 | 1.8997 | 0.0 | 90.76 Neigh | 0.035516 | 0.035516 | 0.035516 | 0.0 | 1.70 Comm | 0.040455 | 0.040455 | 0.040455 | 0.0 | 1.93 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.04 Other | | 0.1163 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083756 -507.18278 -507.18278 -94.18437 -561.15046 -155.27536 433.87271 -507.18278 0 1083800 -507.18413 -507.18413 -10.618463 -16.292535 1.4626302 -17.025484 -507.18413 0 1083900 -507.18419 -507.18419 -2.3933108 -1.6769788 -5.160687 -0.34226661 -507.18419 0 1084000 -507.18419 -507.18419 -1.7949874 -0.62722121 -1.3099551 -3.4477858 -507.18419 0 1084100 -507.18419 -507.18419 -0.031509316 -0.058937779 0.32970541 -0.36529558 -507.18419 0 1084200 -507.18419 -507.18419 0.0024925704 0.0028135087 0.0025524291 0.0021117733 -507.18419 0 1084300 -507.18419 -507.18419 4.7783153e-06 2.0304979e-06 2.5663784e-06 9.7380695e-06 -507.18419 0 1084399 -507.18419 -507.18419 -5.6795633e-09 -6.7021148e-09 -2.6602506e-09 -7.6763245e-09 -507.18419 0 Loop time of 2.00943 on 1 procs for 643 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 = -507.182779847 -507.184191816 -507.184191816 Force two-norm initial, final = 0.597319 9.67412e-12 Force max component initial, final = 0.443662 6.06863e-12 Final line search alpha, max atom move = 1 6.06863e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8047 | 1.8047 | 1.8047 | 0.0 | 89.81 Neigh | 0.06025 | 0.06025 | 0.06025 | 0.0 | 3.00 Comm | 0.042041 | 0.042041 | 0.042041 | 0.0 | 2.09 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.04 Other | | 0.1014 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 1084399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084399 -507.12224 -507.12224 -76.916389 -416.13379 -149.01441 334.39903 -507.12224 0 1084400 -507.1223 -507.1223 88.161618 62.126254 118.19674 84.161854 -507.1223 0 1084500 -507.12309 -507.12309 13.844684 6.0977633 12.753215 22.683073 -507.12309 0 1084600 -507.1231 -507.1231 -0.95612137 1.3611329 0.62494559 -4.8544426 -507.1231 0 1084700 -507.1231 -507.1231 -0.23360909 0.4271065 -0.8260061 -0.30192768 -507.1231 0 1084800 -507.1231 -507.1231 -0.051375872 -0.062016732 -0.091267513 -0.00084336923 -507.1231 0 1084900 -507.1231 -507.1231 0.0016009198 -0.13785031 0.16631719 -0.023664123 -507.1231 0 1085000 -507.1231 -507.1231 0.0041873241 0.024324232 0.0068486326 -0.018610893 -507.1231 0 1085100 -507.1231 -507.1231 0.0024154558 0.016247119 -0.0096299561 0.00062920437 -507.1231 0 1085200 -507.1231 -507.1231 3.0625924e-07 3.3096168e-07 3.1975091e-07 2.6806513e-07 -507.1231 0 1085300 -507.1231 -507.1231 1.9920632e-08 2.0834399e-08 2.9455245e-08 9.472252e-09 -507.1231 0 1085400 -507.1231 -507.1231 3.2663682e-09 2.8937895e-09 3.1514864e-09 3.7538287e-09 -507.1231 0 1085451 -507.1231 -507.1231 7.0378989e-10 2.5713015e-09 -1.1966139e-09 7.3668205e-10 -507.1231 0 Loop time of 4.15589 on 1 procs for 1052 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 = -507.122241563 -507.123096143 -507.123096143 Force two-norm initial, final = 0.456607 3.15047e-12 Force max component initial, final = 0.32905 2.03364e-12 Final line search alpha, max atom move = 1 2.03364e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7759 | 3.7759 | 3.7759 | 0.0 | 90.86 Neigh | 0.074906 | 0.074906 | 0.074906 | 0.0 | 1.80 Comm | 0.07382 | 0.07382 | 0.07382 | 0.0 | 1.78 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0014224 | 0.0014224 | 0.0014224 | 0.0 | 0.03 Other | | 0.2295 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 1085451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085451 -507.07928 -507.07928 -37.566489 -230.35739 -133.97206 251.62999 -507.07928 0 1085500 -507.07972 -507.07972 -12.466839 -23.267654 -20.172983 6.040119 -507.07972 0 1085600 -507.07974 -507.07974 3.0915778 4.1015196 1.3741127 3.7991011 -507.07974 0 1085700 -507.07974 -507.07974 0.035367578 -0.036901661 0.050122348 0.092882047 -507.07974 0 1085800 -507.07974 -507.07974 0.019811486 -0.0028222945 0.024667123 0.037589628 -507.07974 0 1085900 -507.07974 -507.07974 3.8327562e-05 -0.00036015112 0.00028980792 0.00018532589 -507.07974 0 1085978 -507.07974 -507.07974 -1.0917046e-07 -7.2418969e-07 -2.4527517e-06 2.84943e-06 -507.07974 0 Loop time of 2.0726 on 1 procs for 527 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 = -507.079282947 -507.079737103 -507.079737103 Force two-norm initial, final = 0.304094 3.35586e-09 Force max component initial, final = 0.198994 2.25333e-09 Final line search alpha, max atom move = 1 2.25333e-09 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7617 | 1.7617 | 1.7617 | 0.0 | 85.00 Neigh | 0.11758 | 0.11758 | 0.11758 | 0.0 | 5.67 Comm | 0.060815 | 0.060815 | 0.060815 | 0.0 | 2.93 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.03 Other | | 0.1316 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 1085978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085978 -507.05503 -507.05503 -2.8262829 -75.531373 -97.874801 164.92733 -507.05503 0 1086000 -507.05517 -507.05517 -51.272688 -30.3749 -80.647868 -42.795295 -507.05517 0 1086100 -507.05519 -507.05519 -0.41607536 -0.16748363 -0.54046678 -0.54027567 -507.05519 0 1086200 -507.05519 -507.05519 0.081298276 -0.042295762 0.014188182 0.27200241 -507.05519 0 1086300 -507.05519 -507.05519 0.10237394 0.46616211 -0.12371445 -0.035325843 -507.05519 0 1086400 -507.05519 -507.05519 -0.022651741 0.023368025 -0.060137925 -0.031185322 -507.05519 0 1086500 -507.05519 -507.05519 -3.6242826e-05 -3.6095232e-05 -4.1795147e-05 -3.0838099e-05 -507.05519 0 1086600 -507.05519 -507.05519 -1.6176482e-05 -1.9099493e-05 -1.0530244e-05 -1.8899708e-05 -507.05519 0 1086700 -507.05519 -507.05519 1.9945294e-08 1.7073288e-08 9.6738667e-09 3.3088727e-08 -507.05519 0 1086800 -507.05519 -507.05519 -6.9029989e-09 -8.6048612e-10 -1.4670245e-08 -5.178266e-09 -507.05519 0 1086813 -507.05519 -507.05519 6.9070923e-09 -5.4441833e-09 5.8883591e-09 2.0277101e-08 -507.05519 0 Loop time of 2.1322 on 1 procs for 835 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 = -507.055025633 -507.055194255 -507.055194255 Force two-norm initial, final = 0.171768 2.03029e-11 Force max component initial, final = 0.130441 1.60372e-11 Final line search alpha, max atom move = 1 1.60372e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8968 | 1.8968 | 1.8968 | 0.0 | 88.96 Neigh | 0.050222 | 0.050222 | 0.050222 | 0.0 | 2.36 Comm | 0.067084 | 0.067084 | 0.067084 | 0.0 | 3.15 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.05 Other | | 0.1168 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 1086813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086813 -507.04876 -507.04876 13.921641 22.273895 -44.343827 63.834855 -507.04876 0 1086900 -507.04877 -507.04877 -0.45702178 -0.40398389 -0.33617342 -0.63090802 -507.04877 0 1087000 -507.04877 -507.04877 -0.27434678 -0.1550326 -0.39714641 -0.27086134 -507.04877 0 1087100 -507.04877 -507.04877 -0.14486872 -0.21513126 -0.15060674 -0.068868161 -507.04877 0 1087200 -507.04877 -507.04877 0.0016414238 -0.024467932 0.027479633 0.0019125704 -507.04877 0 1087300 -507.04877 -507.04877 3.1589203e-05 0.00012543959 0.00014286814 -0.00017354012 -507.04877 0 1087400 -507.04877 -507.04877 2.3970388e-06 2.6361942e-06 2.5407159e-06 2.0142063e-06 -507.04877 0 1087500 -507.04877 -507.04877 7.4612595e-08 4.5205477e-08 8.7382764e-08 9.1249545e-08 -507.04877 0 1087569 -507.04877 -507.04877 -7.3328691e-09 -1.2607074e-08 -6.9797025e-09 -2.4118307e-09 -507.04877 0 Loop time of 2.19303 on 1 procs for 756 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 = -507.048755696 -507.048773544 -507.048773544 Force two-norm initial, final = 0.0658835 1.28846e-11 Force max component initial, final = 0.050491 9.97187e-12 Final line search alpha, max atom move = 1 9.97187e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9937 | 1.9937 | 1.9937 | 0.0 | 90.91 Neigh | 0.018767 | 0.018767 | 0.018767 | 0.0 | 0.86 Comm | 0.036178 | 0.036178 | 0.036178 | 0.0 | 1.65 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.05 Other | | 0.1431 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 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 : 1087569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087569 -507.06048 -507.06048 29.613398 122.11326 12.576483 -45.849546 -507.06048 0 1087600 -507.06052 -507.06052 1.1485133 2.0551714 -1.5306747 2.9210432 -507.06052 0 1087700 -507.06053 -507.06053 -0.11068012 0.092579126 -0.18172529 -0.2428942 -507.06053 0 1087800 -507.06053 -507.06053 -0.0072598176 0.097400431 0.0072580244 -0.12643791 -507.06053 0 1087900 -507.06053 -507.06053 -0.011979265 -0.06030346 0.099061586 -0.07469592 -507.06053 0 1088000 -507.06053 -507.06053 -0.00082498743 -0.00094661986 -0.00061116129 -0.00091718114 -507.06053 0 1088100 -507.06053 -507.06053 1.2180619e-06 6.285529e-07 1.9056442e-06 1.1199886e-06 -507.06053 0 1088191 -507.06053 -507.06053 -6.8214364e-10 1.1057484e-09 -2.0052542e-09 -1.1469251e-09 -507.06053 0 Loop time of 2.65229 on 1 procs for 622 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 = -507.060484519 -507.060526279 -507.060526279 Force two-norm initial, final = 0.107849 3.51189e-12 Force max component initial, final = 0.0965904 1.58615e-12 Final line search alpha, max atom move = 1 1.58615e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3966 | 2.3966 | 2.3966 | 0.0 | 90.36 Neigh | 0.017826 | 0.017826 | 0.017826 | 0.0 | 0.67 Comm | 0.092577 | 0.092577 | 0.092577 | 0.0 | 3.49 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.03 Other | | 0.1443 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088191 -507.09217 -507.09217 31.795325 213.77223 58.130153 -176.51641 -507.09217 0 1088200 -507.09236 -507.09236 -5.7374169 -113.85273 89.10794 7.5325372 -507.09236 0 1088300 -507.09244 -507.09244 -0.12786845 0.20418747 0.054026394 -0.64181922 -507.09244 0 1088400 -507.09244 -507.09244 0.13421788 -0.35450708 0.18061041 0.57655032 -507.09244 0 1088500 -507.09244 -507.09244 0.00060598998 0.00051960256 0.000161292 0.0011370754 -507.09244 0 1088572 -507.09244 -507.09244 0.00035111104 0.00034622218 0.00036468418 0.00034242677 -507.09244 0 Loop time of 1.34649 on 1 procs for 381 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 = -507.092169736 -507.092436397 -507.092436397 Force two-norm initial, final = 0.234727 4.8447e-07 Force max component initial, final = 0.169089 2.88443e-07 Final line search alpha, max atom move = 1 2.88443e-07 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1901 | 1.1901 | 1.1901 | 0.0 | 88.38 Neigh | 0.063421 | 0.063421 | 0.063421 | 0.0 | 4.71 Comm | 0.017912 | 0.017912 | 0.017912 | 0.0 | 1.33 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.03 Other | | 0.07451 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088572 -507.14484 -507.14484 44.317507 356.22167 82.448887 -305.71804 -507.14484 0 1088600 -507.14544 -507.14544 7.3720719 20.241474 -16.342341 18.217083 -507.14544 0 1088700 -507.14551 -507.14551 0.283974 1.1875417 -1.5159005 1.1802808 -507.14551 0 1088800 -507.14551 -507.14551 -0.054718198 -0.10124297 0.17315885 -0.23607047 -507.14551 0 1088900 -507.14551 -507.14551 -0.040238146 -0.16094608 -0.0076885904 0.047920231 -507.14551 0 1089000 -507.14551 -507.14551 -0.0060783506 -0.0072666066 -0.0061381586 -0.0048302866 -507.14551 0 1089100 -507.14551 -507.14551 -9.6994559e-06 2.4827965e-05 -6.0321993e-05 6.3956603e-06 -507.14551 0 1089200 -507.14551 -507.14551 -1.1060065e-05 -6.2829851e-06 -1.630371e-05 -1.0593502e-05 -507.14551 0 1089300 -507.14551 -507.14551 -5.2614624e-07 6.7070242e-07 -1.5900573e-06 -6.5908388e-07 -507.14551 0 1089400 -507.14551 -507.14551 -5.7856099e-10 -2.7033413e-09 -1.0032655e-08 1.1000314e-08 -507.14551 0 1089500 -507.14551 -507.14551 -1.2606726e-09 -3.3528265e-09 2.7978759e-09 -3.2270672e-09 -507.14551 0 1089521 -507.14551 -507.14551 -3.1342746e-09 -4.000593e-09 3.8517207e-10 -5.7874028e-09 -507.14551 0 Loop time of 3.24122 on 1 procs for 949 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 = -507.144835389 -507.145505375 -507.145505375 Force two-norm initial, final = 0.392159 5.79026e-12 Force max component initial, final = 0.281741 4.5775e-12 Final line search alpha, max atom move = 1 4.5775e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.944 | 2.944 | 2.944 | 0.0 | 90.83 Neigh | 0.053357 | 0.053357 | 0.053357 | 0.0 | 1.65 Comm | 0.082397 | 0.082397 | 0.082397 | 0.0 | 2.54 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.03 Other | | 0.16 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089521 -507.21737 -507.21737 53.094012 495.23156 95.744928 -431.69445 -507.21737 0 1089600 -507.21857 -507.21857 -5.1680074 13.969738 -13.622741 -15.851019 -507.21857 0 1089700 -507.21859 -507.21859 4.6417962 12.039552 3.1029178 -1.2170808 -507.21859 0 1089800 -507.2186 -507.2186 1.1448453 -1.5534352 2.8108532 2.1771179 -507.2186 0 1089900 -507.2186 -507.2186 0.05113157 -0.013729115 -0.16848423 0.33560805 -507.2186 0 1090000 -507.2186 -507.2186 -0.022503204 -0.0077596521 -0.038526009 -0.021223949 -507.2186 0 1090100 -507.2186 -507.2186 -9.8330541e-05 -0.0001506563 -0.00065578396 0.00051144864 -507.2186 0 1090200 -507.2186 -507.2186 -1.5979804e-07 -7.4214867e-07 1.2249942e-06 -9.6223965e-07 -507.2186 0 1090300 -507.2186 -507.2186 4.6969589e-08 7.9821533e-08 7.7659188e-08 -1.6571954e-08 -507.2186 0 1090400 -507.2186 -507.2186 1.3833447e-08 1.3978941e-08 3.2681005e-08 -5.1596057e-09 -507.2186 0 1090430 -507.2186 -507.2186 1.0114636e-08 1.6091124e-08 4.4623996e-10 1.3806545e-08 -507.2186 0 Loop time of 3.00863 on 1 procs for 909 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 = -507.217370306 -507.218597638 -507.218597638 Force two-norm initial, final = 0.544666 2.26459e-11 Force max component initial, final = 0.391638 1.27215e-11 Final line search alpha, max atom move = 1 1.27215e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5973 | 2.5973 | 2.5973 | 0.0 | 86.33 Neigh | 0.13198 | 0.13198 | 0.13198 | 0.0 | 4.39 Comm | 0.057699 | 0.057699 | 0.057699 | 0.0 | 1.92 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.016689 | 0.016689 | 0.016689 | 0.0 | 0.55 Other | | 0.2047 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 Neighbor list builds = 98 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 : 1090430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090430 -507.30745 -507.30745 43.497091 588.80234 103.56536 -561.87643 -507.30745 0 1090500 -507.30936 -507.30936 18.976278 13.138867 -9.6420328 53.432001 -507.30936 0 1090600 -507.30941 -507.30941 0.32258811 1.150437 2.1629651 -2.3456378 -507.30941 0 1090700 -507.30941 -507.30941 -0.33871362 -2.3127293 0.39174956 0.90483892 -507.30941 0 1090800 -507.30941 -507.30941 1.2786176 1.4116248 1.1421828 1.2820453 -507.30941 0 1090900 -507.30941 -507.30941 0.036353892 -0.0031556575 -0.03356807 0.1457854 -507.30941 0 1091000 -507.30941 -507.30941 0.99341611 1.0169808 0.84094287 1.1223247 -507.30941 0 1091100 -507.30941 -507.30941 0.21447245 -0.0076907286 0.33026696 0.32084112 -507.30941 0 1091200 -507.30941 -507.30941 0.00063551834 -3.5918416e-05 0.00046751206 0.0014749614 -507.30941 0 1091300 -507.30941 -507.30941 0.0015210306 0.0018355943 0.00093051685 0.0017969805 -507.30941 0 1091384 -507.30941 -507.30941 1.0874458e-05 1.0267375e-05 1.4510774e-06 2.090492e-05 -507.30941 0 Loop time of 2.67412 on 1 procs for 954 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 = -507.307452433 -507.309408572 -507.309408572 Force two-norm initial, final = 0.673733 1.94599e-08 Force max component initial, final = 0.465563 1.65307e-08 Final line search alpha, max atom move = 1 1.65307e-08 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3445 | 2.3445 | 2.3445 | 0.0 | 87.67 Neigh | 0.10493 | 0.10493 | 0.10493 | 0.0 | 3.92 Comm | 0.04631 | 0.04631 | 0.04631 | 0.0 | 1.73 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.04 Other | | 0.177 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 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 : 1091384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091384 -507.41252 -507.41252 1.3774725 619.63723 99.998002 -715.50281 -507.41252 0 1091400 -507.41499 -507.41499 -27.754402 -61.983233 -65.629935 44.349962 -507.41499 0 1091500 -507.41546 -507.41546 -2.993327 19.33031 -2.7274158 -25.582875 -507.41546 0 1091600 -507.41547 -507.41547 0.62514946 1.7350337 0.12471642 0.015698265 -507.41547 0 1091700 -507.41547 -507.41547 0.12816049 0.083259946 0.13930166 0.16191986 -507.41547 0 1091800 -507.41547 -507.41547 -0.0072855975 -0.0096493628 -0.0067809542 -0.0054264756 -507.41547 0 1091900 -507.41547 -507.41547 -3.197605e-05 0.00010256472 2.649331e-05 -0.00022498618 -507.41547 0 1092000 -507.41547 -507.41547 -1.392153e-05 -9.1220659e-06 -4.6984484e-05 1.4341961e-05 -507.41547 0 1092100 -507.41547 -507.41547 -1.5928131e-07 -2.1147598e-07 -1.43624e-07 -1.2274396e-07 -507.41547 0 1092200 -507.41547 -507.41547 1.1197724e-08 3.946853e-08 7.7612839e-08 -8.3488197e-08 -507.41547 0 1092223 -507.41547 -507.41547 3.4520627e-09 3.3384119e-09 2.8352571e-09 4.182519e-09 -507.41547 0 Loop time of 2.75656 on 1 procs for 839 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 = -507.412517342 -507.415467885 -507.415467885 Force two-norm initial, final = 0.784115 6.36336e-12 Force max component initial, final = 0.565636 3.30675e-12 Final line search alpha, max atom move = 1 3.30675e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4535 | 2.4535 | 2.4535 | 0.0 | 89.01 Neigh | 0.097262 | 0.097262 | 0.097262 | 0.0 | 3.53 Comm | 0.037734 | 0.037734 | 0.037734 | 0.0 | 1.37 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.04 Other | | 0.1668 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 1092223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092223 -507.53096 -507.53096 -88.6358 579.52431 81.358005 -926.78972 -507.53096 0 1092300 -507.53534 -507.53534 1.4562898 15.154421 42.337288 -53.12284 -507.53534 0 1092400 -507.5354 -507.5354 -0.068679856 9.9527601 -8.7635231 -1.3952766 -507.5354 0 1092500 -507.5354 -507.5354 0.92823519 2.278061 1.3100681 -0.80342357 -507.5354 0 1092600 -507.5354 -507.5354 -0.59568153 -0.70941608 -0.11332129 -0.96430721 -507.5354 0 1092700 -507.5354 -507.5354 -0.077432352 -0.15188975 0.063703727 -0.14411103 -507.5354 0 1092800 -507.5354 -507.5354 -0.060914187 -0.055133451 -0.045488804 -0.082120305 -507.5354 0 1092900 -507.5354 -507.5354 -0.03663102 -0.079097765 0.015573892 -0.046369187 -507.5354 0 1093000 -507.5354 -507.5354 -0.01609064 -0.015927978 -0.013380523 -0.018963417 -507.5354 0 1093100 -507.5354 -507.5354 -3.2250543e-05 -4.9157709e-05 2.0335429e-05 -6.7929348e-05 -507.5354 0 1093200 -507.5354 -507.5354 -1.5746303e-07 -9.4774411e-08 -2.0311099e-07 -1.745037e-07 -507.5354 0 1093284 -507.5354 -507.5354 1.5018028e-09 3.7240112e-09 4.8857311e-10 2.9282417e-10 -507.5354 0 Loop time of 3.14629 on 1 procs for 1061 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 = -507.530962536 -507.535404555 -507.535404555 Force two-norm initial, final = 0.905366 5.23176e-12 Force max component initial, final = 0.732492 2.94179e-12 Final line search alpha, max atom move = 1 2.94179e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.772 | 2.772 | 2.772 | 0.0 | 88.10 Neigh | 0.098356 | 0.098356 | 0.098356 | 0.0 | 3.13 Comm | 0.078641 | 0.078641 | 0.078641 | 0.0 | 2.50 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.04 Other | | 0.1958 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093284 -507.66328 -507.66328 -216.63992 459.68051 51.522018 -1161.1223 -507.66328 0 1093300 -507.66844 -507.66844 -145.11715 -444.03307 -153.15428 161.8359 -507.66844 0 1093400 -507.66936 -507.66936 23.093858 35.523957 13.749068 20.008547 -507.66936 0 1093500 -507.66942 -507.66942 -16.352461 -9.043562 -21.056089 -18.957731 -507.66942 0 1093600 -507.66942 -507.66942 6.6192234 4.715245 10.800998 4.3414274 -507.66942 0 1093700 -507.66942 -507.66942 0.45814806 0.23551495 0.38506029 0.75386893 -507.66942 0 1093800 -507.66942 -507.66942 -0.78425381 -1.2431572 -0.87969318 -0.22991109 -507.66942 0 1093900 -507.66942 -507.66942 -0.11978111 -0.024261301 0.019374401 -0.35445643 -507.66942 0 1094000 -507.66942 -507.66942 0.043573654 0.012998367 0.027227421 0.090495174 -507.66942 0 1094054 -507.66942 -507.66942 0.026960272 0.032160272 0.023716986 0.025003559 -507.66942 0 Loop time of 3.19676 on 1 procs for 770 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 = -507.66328432 -507.669421175 -507.669421175 Force two-norm initial, final = 1.03379 3.73833e-05 Force max component initial, final = 0.917397 2.53953e-05 Final line search alpha, max atom move = 1 2.53953e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.691 | 2.691 | 2.691 | 0.0 | 84.18 Neigh | 0.20052 | 0.20052 | 0.20052 | 0.0 | 6.27 Comm | 0.10211 | 0.10211 | 0.10211 | 0.0 | 3.19 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.03 Other | | 0.2019 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 1094054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094054 -507.80794 -507.80794 -235.0232 396.0562 69.656583 -1170.7824 -507.80794 0 1094100 -507.81313 -507.81313 -4.826999 -13.542598 -15.838968 14.900569 -507.81313 0 1094200 -507.81333 -507.81333 1.9527713 -0.72872323 5.6825019 0.90453517 -507.81333 0 1094300 -507.81334 -507.81334 -0.23300957 0.05651674 1.1026848 -1.8582303 -507.81334 0 1094400 -507.81334 -507.81334 -0.29927824 -0.36683355 -0.29701256 -0.23398862 -507.81334 0 1094500 -507.81334 -507.81334 -0.00062024119 0.0021724448 -0.0045150526 0.00048188426 -507.81334 0 1094600 -507.81334 -507.81334 -0.00059591356 -0.00080436188 -0.00042236184 -0.00056101695 -507.81334 0 1094673 -507.81334 -507.81334 6.7787247e-06 5.2653369e-05 -6.177332e-06 -2.6139863e-05 -507.81334 0 Loop time of 1.77422 on 1 procs for 619 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 = -507.807941036 -507.813337781 -507.813337781 Force two-norm initial, final = 1.02285 4.72445e-08 Force max component initial, final = 0.924656 4.15641e-08 Final line search alpha, max atom move = 1 4.15641e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5525 | 1.5525 | 1.5525 | 0.0 | 87.50 Neigh | 0.057846 | 0.057846 | 0.057846 | 0.0 | 3.26 Comm | 0.042086 | 0.042086 | 0.042086 | 0.0 | 2.37 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.04 Other | | 0.1209 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094673 -507.95132 -507.95132 -171.36378 367.35795 133.34737 -1014.7967 -507.95132 0 1094700 -507.95468 -507.95468 -18.839901 -27.080253 2.2628585 -31.702309 -507.95468 0 1094800 -507.95499 -507.95499 -30.889915 -13.214635 -59.010962 -20.444148 -507.95499 0 1094900 -507.95501 -507.95501 1.7698133 0.76600597 4.1368898 0.40654405 -507.95501 0 1095000 -507.95501 -507.95501 -0.98103771 -1.3419919 0.17463752 -1.7757587 -507.95501 0 1095100 -507.95501 -507.95501 -0.14301676 -0.24567579 0.11187563 -0.29525012 -507.95501 0 1095200 -507.95501 -507.95501 0.012346905 0.068895529 -0.061490071 0.029635256 -507.95501 0 1095300 -507.95501 -507.95501 -0.012043776 -0.010909142 -0.016292838 -0.0089293469 -507.95501 0 1095400 -507.95501 -507.95501 2.6662757e-06 0.00016491149 -0.00011744557 -3.9467087e-05 -507.95501 0 1095500 -507.95501 -507.95501 -3.2575849e-07 -2.1210743e-07 -3.9186136e-07 -3.7330668e-07 -507.95501 0 1095570 -507.95501 -507.95501 -6.2992587e-09 -1.1405559e-08 -1.7632653e-09 -5.7289516e-09 -507.95501 0 Loop time of 3.42392 on 1 procs for 897 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 = -507.95131877 -507.955008122 -507.955008122 Force two-norm initial, final = 0.896095 1.23275e-11 Force max component initial, final = 0.801213 9.00169e-12 Final line search alpha, max atom move = 1 9.00169e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.008 | 3.008 | 3.008 | 0.0 | 87.85 Neigh | 0.14665 | 0.14665 | 0.14665 | 0.0 | 4.28 Comm | 0.07793 | 0.07793 | 0.07793 | 0.0 | 2.28 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.03 Other | | 0.19 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37254 ave 37254 max 37254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37254 Ave neighs/atom = 321.155 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 : 1095570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095570 -508.0828 -508.0828 -214.7829 196.65278 154.99347 -995.99496 -508.0828 0 1095600 -508.08585 -508.08585 -24.020364 -138.22961 104.77914 -38.610622 -508.08585 0 1095700 -508.08618 -508.08618 2.5354914 2.9419377 2.9115856 1.7529508 -508.08618 0 1095800 -508.08619 -508.08619 -0.15516669 0.34069154 0.20674988 -1.0129415 -508.08619 0 1095900 -508.08619 -508.08619 -0.36261629 -0.46284753 -0.47454473 -0.1504566 -508.08619 0 1096000 -508.08619 -508.08619 0.00016524615 -0.010792719 -0.00038762693 0.011676084 -508.08619 0 1096100 -508.08619 -508.08619 0.00013165453 0.00017933959 8.6068905e-05 0.0001295551 -508.08619 0 1096200 -508.08619 -508.08619 6.896416e-08 -1.7557955e-06 2.9324692e-06 -9.697812e-07 -508.08619 0 1096300 -508.08619 -508.08619 3.2750313e-08 2.3943059e-07 -1.1771958e-07 -2.3460077e-08 -508.08619 0 1096368 -508.08619 -508.08619 2.1208148e-09 1.3441801e-10 7.2475823e-09 -1.0195558e-09 -508.08619 0 Loop time of 3.15754 on 1 procs for 798 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 = -508.082800006 -508.086186491 -508.086186491 Force two-norm initial, final = 0.846438 7.23615e-12 Force max component initial, final = 0.786213 5.71968e-12 Final line search alpha, max atom move = 1 5.71968e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8369 | 2.8369 | 2.8369 | 0.0 | 89.85 Neigh | 0.065837 | 0.065837 | 0.065837 | 0.0 | 2.09 Comm | 0.066445 | 0.066445 | 0.066445 | 0.0 | 2.10 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.03 Other | | 0.1871 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 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 : 1096368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096368 -508.20054 -508.20054 -318.2343 -83.751566 161.99787 -1032.9492 -508.20054 0 1096400 -508.20368 -508.20368 40.738718 -55.055848 76.19515 101.07685 -508.20368 0 1096500 -508.20395 -508.20395 13.931336 13.957444 -9.4831981 37.319764 -508.20395 0 1096600 -508.20397 -508.20397 6.3633788 2.8898274 -1.4736699 17.673979 -508.20397 0 1096700 -508.20398 -508.20398 -1.778952 -1.4463907 -1.0559619 -2.8345033 -508.20398 0 1096800 -508.20398 -508.20398 -0.25906214 0.47859789 0.046872438 -1.3026568 -508.20398 0 1096900 -508.20398 -508.20398 -0.073674227 -0.21949017 -0.075140587 0.073608073 -508.20398 0 1097000 -508.20398 -508.20398 -0.15606619 -0.17176016 -0.25984161 -0.036596797 -508.20398 0 1097100 -508.20398 -508.20398 0.0018274709 -0.00078515884 0.0018768456 0.004390726 -508.20398 0 1097123 -508.20398 -508.20398 0.010041527 0.012098653 0.0088066614 0.0092192655 -508.20398 0 Loop time of 3.00925 on 1 procs for 755 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 = -508.200542199 -508.203977139 -508.203977139 Force two-norm initial, final = 0.86245 1.43976e-05 Force max component initial, final = 0.815219 9.54598e-06 Final line search alpha, max atom move = 1 9.54598e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3791 | 2.3791 | 2.3791 | 0.0 | 79.06 Neigh | 0.40488 | 0.40488 | 0.40488 | 0.0 | 13.45 Comm | 0.10862 | 0.10862 | 0.10862 | 0.0 | 3.61 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.03 Other | | 0.1154 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37242 ave 37242 max 37242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37242 Ave neighs/atom = 321.052 Neighbor list builds = 291 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097123 -508.30155 -508.30155 -328.37431 -337.38707 244.11625 -891.85211 -508.30155 0 1097200 -508.30381 -508.30381 22.408632 36.637739 31.147739 -0.55958092 -508.30381 0 1097300 -508.30388 -508.30388 18.689071 27.829157 25.431758 2.8062978 -508.30388 0 1097400 -508.30388 -508.30388 -0.76298471 2.9761767 2.8851708 -8.1503016 -508.30388 0 1097500 -508.30389 -508.30389 7.4415304 2.5389924 8.6865126 11.099086 -508.30389 0 1097600 -508.30389 -508.30389 -0.69058346 -0.91260731 -0.5648045 -0.59433856 -508.30389 0 1097700 -508.30389 -508.30389 -0.033523769 -0.014378153 0.029746983 -0.11594014 -508.30389 0 1097800 -508.30389 -508.30389 -0.0075334156 0.0098772068 -0.006660988 -0.025816466 -508.30389 0 1097900 -508.30389 -508.30389 0.00013625228 9.7128947e-05 5.4215944e-05 0.00025741195 -508.30389 0 1098000 -508.30389 -508.30389 1.3399817e-07 -3.3862135e-07 -4.6696268e-07 1.2075785e-06 -508.30389 0 1098100 -508.30389 -508.30389 -1.4851047e-08 -5.2449647e-09 -1.9581586e-08 -1.972659e-08 -508.30389 0 1098115 -508.30389 -508.30389 1.9551404e-08 1.2719051e-08 2.9890681e-08 1.6044481e-08 -508.30389 0 Loop time of 3.45357 on 1 procs for 992 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.301546369 -508.303886316 -508.303886316 Force two-norm initial, final = 0.801696 3.0012e-11 Force max component initial, final = 0.703691 2.35754e-11 Final line search alpha, max atom move = 1 2.35754e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8274 | 2.8274 | 2.8274 | 0.0 | 81.87 Neigh | 0.36289 | 0.36289 | 0.36289 | 0.0 | 10.51 Comm | 0.11462 | 0.11462 | 0.11462 | 0.0 | 3.32 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.04 Other | | 0.147 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 366 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098115 -508.37777 -508.37777 -250.5438 -512.76268 351.08345 -589.95217 -508.37777 0 1098200 -508.37874 -508.37874 -6.3172475 -12.03831 -6.3098731 -0.60355934 -508.37874 0 1098300 -508.37875 -508.37875 0.095851368 0.0051413055 -0.27615239 0.55856519 -508.37875 0 1098400 -508.37875 -508.37875 -0.011953352 -1.6283348 1.3687948 0.22368 -508.37875 0 1098500 -508.37875 -508.37875 0.20352469 0.3125347 -0.067842425 0.36588179 -508.37875 0 1098600 -508.37875 -508.37875 -0.00019242924 0.00020154179 -0.00065389879 -0.00012493071 -508.37875 0 1098700 -508.37875 -508.37875 -2.199229e-06 9.5974937e-08 -3.053131e-06 -3.640531e-06 -508.37875 0 1098800 -508.37875 -508.37875 5.9174325e-08 9.1440738e-08 9.5702784e-09 7.6511958e-08 -508.37875 0 1098900 -508.37875 -508.37875 1.5391957e-09 3.7194057e-09 -3.217199e-09 4.1153805e-09 -508.37875 0 1098914 -508.37875 -508.37875 3.8099525e-09 4.3652664e-09 9.7531248e-10 6.0892787e-09 -508.37875 0 Loop time of 2.64387 on 1 procs for 799 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 = -508.377766382 -508.378753807 -508.378753807 Force two-norm initial, final = 0.687213 7.2768e-12 Force max component initial, final = 0.465385 4.80366e-12 Final line search alpha, max atom move = 1 4.80366e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3774 | 2.3774 | 2.3774 | 0.0 | 89.92 Neigh | 0.030401 | 0.030401 | 0.030401 | 0.0 | 1.15 Comm | 0.050716 | 0.050716 | 0.050716 | 0.0 | 1.92 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.04 Other | | 0.1842 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098914 -508.42288 -508.42288 -123.18035 -578.77364 434.99516 -225.76258 -508.42288 0 1099000 -508.42311 -508.42311 0.044696729 2.6185982 10.579247 -13.063755 -508.42311 0 1099100 -508.42312 -508.42312 -0.69722907 -4.3515046 -1.6068265 3.8666439 -508.42312 0 1099200 -508.42312 -508.42312 2.9764432 2.7466805 1.7311327 4.4515163 -508.42312 0 1099300 -508.42312 -508.42312 -0.0022454768 -0.0068763207 0.0097748268 -0.0096349366 -508.42312 0 1099400 -508.42312 -508.42312 -1.5835228e-05 -0.0032755859 0.00518727 -0.0019591898 -508.42312 0 1099500 -508.42312 -508.42312 -1.8172349e-05 -0.0001841492 0.00025514943 -0.00012551727 -508.42312 0 1099600 -508.42312 -508.42312 -5.4333144e-07 -4.7454614e-08 -2.9378732e-07 -1.2887524e-06 -508.42312 0 1099700 -508.42312 -508.42312 -5.4623434e-09 -4.9385065e-08 6.4877882e-08 -3.1879846e-08 -508.42312 0 1099783 -508.42312 -508.42312 -2.1544169e-09 -2.533308e-09 -4.4095818e-09 4.7963903e-10 -508.42312 0 Loop time of 3.61121 on 1 procs for 869 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 = -508.422878858 -508.423117334 -508.423117334 Force two-norm initial, final = 0.599828 6.90227e-12 Force max component initial, final = 0.456498 3.47686e-12 Final line search alpha, max atom move = 1 3.47686e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2104 | 3.2104 | 3.2104 | 0.0 | 88.90 Neigh | 0.16326 | 0.16326 | 0.16326 | 0.0 | 4.52 Comm | 0.055626 | 0.055626 | 0.055626 | 0.0 | 1.54 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.03 Other | | 0.1806 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 1099783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099783 -508.43518 -508.43518 18.205902 -542.61426 486.33081 110.90116 -508.43518 0 1099800 -508.43536 -508.43536 -4.5115395 -4.0007419 -10.597669 1.0637928 -508.43536 0 1099900 -508.43536 -508.43536 -4.7990285 -3.5956394 -4.0985426 -6.7029034 -508.43536 0 1100000 -508.43537 -508.43537 2.6743313 2.1801059 2.7142053 3.1286825 -508.43537 0 1100100 -508.43537 -508.43537 1.062979 1.3052018 1.8365226 0.047212548 -508.43537 0 1100200 -508.43537 -508.43537 0.28124627 1.0487744 -0.18842349 -0.016612153 -508.43537 0 1100300 -508.43537 -508.43537 0.040052102 0.066665696 0.0029368195 0.050553791 -508.43537 0 1100400 -508.43537 -508.43537 0.046787862 -0.010261244 0.078812109 0.071812721 -508.43537 0 1100500 -508.43537 -508.43537 -0.00081696164 -0.06964692 0.062429415 0.0047666194 -508.43537 0 1100600 -508.43537 -508.43537 3.9818533e-08 -1.4995266e-05 -3.8543684e-06 1.896909e-05 -508.43537 0 1100700 -508.43537 -508.43537 -4.0321077e-08 -3.1827313e-08 5.3063372e-09 -9.4442255e-08 -508.43537 0 1100800 -508.43537 -508.43537 -8.3126412e-10 6.8108381e-09 -3.5565707e-09 -5.7480597e-09 -508.43537 0 1100807 -508.43537 -508.43537 -1.3000164e-09 -1.085757e-09 -1.4369849e-10 -2.6705937e-09 -508.43537 0 Loop time of 2.78257 on 1 procs for 1024 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 = -508.435178104 -508.435366125 -508.435366125 Force two-norm initial, final = 0.582755 2.65947e-12 Force max component initial, final = 0.427948 2.10618e-12 Final line search alpha, max atom move = 1 2.10618e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4837 | 2.4837 | 2.4837 | 0.0 | 89.26 Neigh | 0.017221 | 0.017221 | 0.017221 | 0.0 | 0.62 Comm | 0.078267 | 0.078267 | 0.078267 | 0.0 | 2.81 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.05 Other | | 0.2018 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37418 ave 37418 max 37418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37418 Ave neighs/atom = 322.569 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100807 -508.41649 -508.41649 117.87257 -486.94086 511.43275 329.12582 -508.41649 0 1100900 -508.4169 -508.4169 -0.72721318 -0.74102202 1.6523109 -3.0929284 -508.4169 0 1101000 -508.4169 -508.4169 0.078561004 -0.13514518 0.36933009 0.0014981028 -508.4169 0 1101100 -508.4169 -508.4169 0.0030036802 -0.027444198 -0.017923779 0.054379017 -508.4169 0 1101200 -508.4169 -508.4169 0.0020517232 0.00019143033 -0.00024747376 0.0062112129 -508.4169 0 1101300 -508.4169 -508.4169 6.3294407e-08 4.6568653e-07 -4.3789042e-07 1.6208711e-07 -508.4169 0 1101400 -508.4169 -508.4169 -1.8258536e-08 -4.3418137e-08 -2.6534014e-08 1.5176542e-08 -508.4169 0 1101456 -508.4169 -508.4169 -4.4958946e-09 -5.9093834e-09 -3.3152611e-09 -4.2630394e-09 -508.4169 0 Loop time of 1.85033 on 1 procs for 649 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 = -508.416490806 -508.41689797 -508.41689797 Force two-norm initial, final = 0.619355 6.6389e-12 Force max component initial, final = 0.40336 4.66222e-12 Final line search alpha, max atom move = 1 4.66222e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6169 | 1.6169 | 1.6169 | 0.0 | 87.38 Neigh | 0.077538 | 0.077538 | 0.077538 | 0.0 | 4.19 Comm | 0.037651 | 0.037651 | 0.037651 | 0.0 | 2.03 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.04 Other | | 0.1173 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 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 : 1101456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101456 -508.36953 -508.36953 152.54468 -463.44474 515.33889 405.73988 -508.36953 0 1101500 -508.36999 -508.36999 7.395671 15.141227 0.38301741 6.6627681 -508.36999 0 1101600 -508.37001 -508.37001 -1.2460204 -1.1467335 -1.0309139 -1.5604138 -508.37001 0 1101700 -508.37001 -508.37001 0.044912848 -0.27437194 0.010936015 0.39817447 -508.37001 0 1101800 -508.37001 -508.37001 0.024368096 0.027273634 0.03068012 0.015150534 -508.37001 0 1101900 -508.37001 -508.37001 -0.0021441479 -0.0023539898 -0.0018154172 -0.0022630366 -508.37001 0 1102000 -508.37001 -508.37001 2.9416946e-08 1.6224007e-09 2.3472285e-08 6.3156152e-08 -508.37001 0 1102100 -508.37001 -508.37001 3.688194e-09 -4.3214824e-11 3.5510011e-08 -2.4402214e-08 -508.37001 0 1102200 -508.37001 -508.37001 4.2295495e-10 3.8635555e-10 1.6224822e-10 7.2026108e-10 -508.37001 0 1102266 -508.37001 -508.37001 -5.2675354e-09 -4.0431307e-09 -6.0530618e-09 -5.7064138e-09 -508.37001 0 Loop time of 2.6274 on 1 procs for 810 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 = -508.369531251 -508.370006779 -508.370006779 Force two-norm initial, final = 0.63893 7.42945e-12 Force max component initial, final = 0.406467 4.77356e-12 Final line search alpha, max atom move = 1 4.77356e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3724 | 2.3724 | 2.3724 | 0.0 | 90.29 Neigh | 0.044234 | 0.044234 | 0.044234 | 0.0 | 1.68 Comm | 0.038248 | 0.038248 | 0.038248 | 0.0 | 1.46 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.04 Other | | 0.1713 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37466 ave 37466 max 37466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37466 Ave neighs/atom = 322.983 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102266 -508.29791 -508.29791 162.55615 -439.44817 498.15832 428.95829 -508.29791 0 1102300 -508.29837 -508.29837 -9.3731719 -9.6900082 -17.981157 -0.44835026 -508.29837 0 1102400 -508.29839 -508.29839 -0.036194432 -0.27459218 1.0312258 -0.86521687 -508.29839 0 1102500 -508.29839 -508.29839 0.0047739169 0.0070681512 -0.011026097 0.018279696 -508.29839 0 1102600 -508.29839 -508.29839 0.03498901 0.042891078 0.016330131 0.045745821 -508.29839 0 1102682 -508.29839 -508.29839 -7.0148664e-07 0.0001717809 -0.00017178466 -2.1007038e-06 -508.29839 0 Loop time of 1.31728 on 1 procs for 416 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 = -508.297907841 -508.298389175 -508.298389175 Force two-norm initial, final = 0.629176 1.92191e-07 Force max component initial, final = 0.392949 1.35548e-07 Final line search alpha, max atom move = 1 1.35548e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2096 | 1.2096 | 1.2096 | 0.0 | 91.82 Neigh | 0.024865 | 0.024865 | 0.024865 | 0.0 | 1.89 Comm | 0.020347 | 0.020347 | 0.020347 | 0.0 | 1.54 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.04 Other | | 0.06182 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 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 : 1102682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102682 -508.20986 -508.20986 226.14787 -313.52866 458.52329 533.44898 -508.20986 0 1102700 -508.21056 -508.21056 -6.5332516 -5.887058 -0.84556747 -12.867129 -508.21056 0 1102800 -508.21064 -508.21064 1.3309343 -1.3568251 -1.5852822 6.9349103 -508.21064 0 1102900 -508.21064 -508.21064 -0.10215073 -2.2011934 3.5505121 -1.6557709 -508.21064 0 1103000 -508.21064 -508.21064 -0.058258985 -0.037788239 -0.57463467 0.43764596 -508.21064 0 1103100 -508.21064 -508.21064 0.0060835492 0.016746779 0.0089505451 -0.007446676 -508.21064 0 1103200 -508.21064 -508.21064 0.0015958738 -0.0054272577 -0.0034998295 0.013714709 -508.21064 0 1103300 -508.21064 -508.21064 0.012661212 0.017610302 0.013544489 0.0068288435 -508.21064 0 1103400 -508.21064 -508.21064 0.0003229059 0.00043568107 0.00042234152 0.0001106951 -508.21064 0 1103500 -508.21064 -508.21064 2.6098177e-08 3.5109355e-06 -5.366769e-07 -2.8959641e-06 -508.21064 0 1103600 -508.21064 -508.21064 -9.2256278e-11 -2.773852e-09 6.2608568e-09 -3.7637736e-09 -508.21064 0 1103700 -508.21064 -508.21064 -9.160518e-09 -1.666549e-08 -1.5774755e-08 4.9586909e-09 -508.21064 0 1103722 -508.21064 -508.21064 -1.4329025e-09 2.8356297e-10 -2.4642022e-09 -2.1180684e-09 -508.21064 0 Loop time of 4.00838 on 1 procs for 1040 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 = -508.209861199 -508.210640871 -508.210640871 Force two-norm initial, final = 0.617766 2.92947e-12 Force max component initial, final = 0.420825 1.9439e-12 Final line search alpha, max atom move = 1 1.9439e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7346 | 3.7346 | 3.7346 | 0.0 | 93.17 Neigh | 0.053348 | 0.053348 | 0.053348 | 0.0 | 1.33 Comm | 0.059853 | 0.059853 | 0.059853 | 0.0 | 1.49 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.01 Modify | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 0.03 Other | | 0.1589 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 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 : 1103722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103722 -508.12115 -508.12115 352.92957 -55.5899 397.2006 717.17802 -508.12115 0 1103800 -508.12278 -508.12278 -0.60233815 -0.44665898 3.1134314 -4.4737868 -508.12278 0 1103900 -508.12279 -508.12279 1.4662536 2.6550116 0.0042772141 1.7394721 -508.12279 0 1104000 -508.12279 -508.12279 0.079889966 0.072390201 0.078132223 0.089147474 -508.12279 0 1104100 -508.12279 -508.12279 0.044937169 0.039502806 0.017435268 0.077873434 -508.12279 0 1104200 -508.12279 -508.12279 -0.0015766699 -0.0015382988 -0.0014296821 -0.0017620288 -508.12279 0 1104244 -508.12279 -508.12279 -8.9556034e-07 4.323522e-05 -4.1079852e-05 -4.8420489e-06 -508.12279 0 Loop time of 1.67203 on 1 procs for 522 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 = -508.121150649 -508.122787413 -508.122787413 Force two-norm initial, final = 0.669519 4.82794e-08 Force max component initial, final = 0.565847 3.41226e-08 Final line search alpha, max atom move = 1 3.41226e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4466 | 1.4466 | 1.4466 | 0.0 | 86.52 Neigh | 0.10968 | 0.10968 | 0.10968 | 0.0 | 6.56 Comm | 0.031084 | 0.031084 | 0.031084 | 0.0 | 1.86 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.04 Other | | 0.08394 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104244 -508.04797 -508.04797 344.63634 51.087431 311.68255 671.13903 -508.04797 0 1104300 -508.04947 -508.04947 -23.588302 2.297056 -65.398811 -7.6631505 -508.04947 0 1104400 -508.04952 -508.04952 -0.49083172 -0.93436157 -0.50660677 -0.031526803 -508.04952 0 1104500 -508.04952 -508.04952 0.054238935 0.067196378 0.068014786 0.027505642 -508.04952 0 1104600 -508.04952 -508.04952 -0.098852821 -0.6499597 -0.57652497 0.9299262 -508.04952 0 1104700 -508.04952 -508.04952 -0.00035042418 -0.00043736802 -0.00023512193 -0.00037878259 -508.04952 0 1104800 -508.04952 -508.04952 -0.00014575276 -0.00022307611 -9.7583728e-05 -0.00011659844 -508.04952 0 1104900 -508.04952 -508.04952 3.9464282e-08 -4.8767989e-09 2.2114864e-08 1.0115478e-07 -508.04952 0 1105000 -508.04952 -508.04952 -9.1906495e-09 -1.3104061e-08 5.7051464e-09 -2.0173034e-08 -508.04952 0 1105067 -508.04952 -508.04952 -2.3198185e-10 3.8979016e-10 -5.5570515e-10 -5.3003057e-10 -508.04952 0 Loop time of 2.58514 on 1 procs for 823 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 = -508.047965148 -508.049516343 -508.049516343 Force two-norm initial, final = 0.607332 1.24751e-12 Force max component initial, final = 0.529656 4.38653e-13 Final line search alpha, max atom move = 1 4.38653e-13 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2448 | 2.2448 | 2.2448 | 0.0 | 86.83 Neigh | 0.054489 | 0.054489 | 0.054489 | 0.0 | 2.11 Comm | 0.073265 | 0.073265 | 0.073265 | 0.0 | 2.83 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.04 Other | | 0.2112 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 1105067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105067 -507.99429 -507.99429 219.9461 -1.4634613 208.84218 452.45959 -507.99429 0 1105100 -507.99495 -507.99495 -16.118028 -27.357304 -39.557845 18.561064 -507.99495 0 1105200 -507.99502 -507.99502 -5.2025072 7.0234986 -1.2703267 -21.360693 -507.99502 0 1105300 -507.99503 -507.99503 1.9773694 3.3401304 2.4021491 0.18982871 -507.99503 0 1105400 -507.99503 -507.99503 -1.8515062 -2.9375491 -2.5341441 -0.082825434 -507.99503 0 1105500 -507.99503 -507.99503 -0.41608049 -0.21874 -0.56241201 -0.46708945 -507.99503 0 1105600 -507.99503 -507.99503 0.00051992018 -0.0029293444 -0.0066528965 0.011142001 -507.99503 0 1105700 -507.99503 -507.99503 0.00018366344 0.00021293089 0.00016117382 0.00017688561 -507.99503 0 1105779 -507.99503 -507.99503 1.034192e-08 -8.019231e-08 -9.1203509e-08 2.0242158e-07 -507.99503 0 Loop time of 2.96146 on 1 procs for 712 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 = -507.994292087 -507.995027035 -507.995027035 Force two-norm initial, final = 0.40821 1.11615e-09 Force max component initial, final = 0.35717 2.76245e-10 Final line search alpha, max atom move = 1 2.76245e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.442 | 2.442 | 2.442 | 0.0 | 82.46 Neigh | 0.25623 | 0.25623 | 0.25623 | 0.0 | 8.65 Comm | 0.077492 | 0.077492 | 0.077492 | 0.0 | 2.62 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.03 Other | | 0.1846 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 Neighbor list builds = 130 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 : 1105779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105779 -507.95933 -507.95933 81.950963 -66.688721 100.54753 211.99408 -507.95933 0 1105800 -507.95948 -507.95948 -2.5414787 -0.11797453 -4.5828823 -2.9235793 -507.95948 0 1105900 -507.95949 -507.95949 8.3775026 8.8146886 4.4270473 11.890772 -507.95949 0 1106000 -507.9595 -507.9595 0.46251525 -0.35012453 0.45674809 1.2809222 -507.9595 0 1106100 -507.9595 -507.9595 0.85716315 1.0877633 1.8309404 -0.34721432 -507.9595 0 1106200 -507.9595 -507.9595 -0.088536187 -0.066837534 -0.017611845 -0.18115918 -507.9595 0 1106300 -507.9595 -507.9595 0.00051264294 0.00066133329 0.00065184621 0.00022474932 -507.9595 0 1106400 -507.9595 -507.9595 5.425976e-06 -2.2243005e-05 -7.0122352e-05 0.00010864329 -507.9595 0 1106500 -507.9595 -507.9595 -4.4151158e-08 -1.606547e-06 1.1334308e-06 3.4066269e-07 -507.9595 0 1106600 -507.9595 -507.9595 3.6652143e-08 -5.4132229e-08 9.9001561e-08 6.5087095e-08 -507.9595 0 1106696 -507.9595 -507.9595 -1.5039308e-09 1.0766589e-09 -2.7153374e-09 -2.8731138e-09 -507.9595 0 Loop time of 2.22201 on 1 procs for 917 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 = -507.959327013 -507.959495712 -507.959495712 Force two-norm initial, final = 0.198965 4.58366e-12 Force max component initial, final = 0.167377 2.26843e-12 Final line search alpha, max atom move = 1 2.26843e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0388 | 2.0388 | 2.0388 | 0.0 | 91.75 Neigh | 0.018114 | 0.018114 | 0.018114 | 0.0 | 0.82 Comm | 0.037673 | 0.037673 | 0.037673 | 0.0 | 1.70 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.05 Other | | 0.1261 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37426 ave 37426 max 37426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37426 Ave neighs/atom = 322.638 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106696 -507.94271 -507.94271 -30.382293 -68.767071 -11.565753 -10.814054 -507.94271 0 1106700 -507.94272 -507.94272 -82.532751 -49.123829 -155.22314 -43.251281 -507.94272 0 1106800 -507.94273 -507.94273 -0.95163931 0.85147217 0.28863237 -3.9950225 -507.94273 0 1106900 -507.94273 -507.94273 0.49679619 0.72518737 1.1341195 -0.36891834 -507.94273 0 1107000 -507.94273 -507.94273 0.34302635 0.22555438 0.053087124 0.75043754 -507.94273 0 1107100 -507.94273 -507.94273 0.19294886 0.25510489 0.16712362 0.15661807 -507.94273 0 1107200 -507.94273 -507.94273 0.030020442 0.030294085 0.04810925 0.011657989 -507.94273 0 1107300 -507.94273 -507.94273 0.099427312 0.13153534 0.14909107 0.017655534 -507.94273 0 1107400 -507.94273 -507.94273 0.00026403541 0.072124662 -0.043271918 -0.028060637 -507.94273 0 1107500 -507.94273 -507.94273 -3.4921096e-05 9.1009845e-05 -0.00011863909 -7.7134046e-05 -507.94273 0 1107600 -507.94273 -507.94273 -8.0039659e-09 3.0774032e-08 -1.6122253e-07 1.064366e-07 -507.94273 0 1107643 -507.94273 -507.94273 3.3184258e-08 2.2809807e-08 4.1264945e-09 7.2616473e-08 -507.94273 0 Loop time of 2.996 on 1 procs for 947 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 = -507.942710346 -507.942731447 -507.942731447 Force two-norm initial, final = 0.0589971 6.03863e-11 Force max component initial, final = 0.0542984 5.73366e-11 Final line search alpha, max atom move = 1 5.73366e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6946 | 2.6946 | 2.6946 | 0.0 | 89.94 Neigh | 0.016463 | 0.016463 | 0.016463 | 0.0 | 0.55 Comm | 0.0751 | 0.0751 | 0.0751 | 0.0 | 2.51 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.04 Other | | 0.2084 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107643 -507.94562 -507.94562 -134.24623 -72.679574 -119.57185 -210.48728 -507.94562 0 1107700 -507.94589 -507.94589 5.7694853 17.658594 2.0181505 -2.3682888 -507.94589 0 1107800 -507.9459 -507.9459 1.6602247 -1.8060435 2.4488151 4.3379027 -507.9459 0 1107900 -507.9459 -507.9459 -3.207853 -3.5945571 -2.8022046 -3.2267973 -507.9459 0 1108000 -507.9459 -507.9459 0.40597911 -0.67922936 2.656022 -0.75885533 -507.9459 0 1108100 -507.9459 -507.9459 0.01636027 0.031142297 0.040114902 -0.022176389 -507.9459 0 1108200 -507.9459 -507.9459 0.00023188918 0.00022219265 0.00035895213 0.00011452275 -507.9459 0 1108300 -507.9459 -507.9459 5.0080534e-06 4.1267836e-06 6.0893994e-06 4.807977e-06 -507.9459 0 1108363 -507.9459 -507.9459 3.9348619e-08 -1.6685338e-07 -2.1728452e-07 5.0218376e-07 -507.9459 0 Loop time of 1.91816 on 1 procs for 720 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 = -507.945620298 -507.945900909 -507.945900909 Force two-norm initial, final = 0.211514 4.61381e-10 Force max component initial, final = 0.166197 3.96497e-10 Final line search alpha, max atom move = 1 3.96497e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6959 | 1.6959 | 1.6959 | 0.0 | 88.41 Neigh | 0.047676 | 0.047676 | 0.047676 | 0.0 | 2.49 Comm | 0.045396 | 0.045396 | 0.045396 | 0.0 | 2.37 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.04 Other | | 0.1282 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108363 -507.97001 -507.97001 -225.17284 -80.331294 -220.89259 -374.29465 -507.97001 0 1108400 -507.97081 -507.97081 -23.108487 -30.424887 -17.118131 -21.782442 -507.97081 0 1108500 -507.97087 -507.97087 0.75295956 -7.7761993 8.4970091 1.5380689 -507.97087 0 1108600 -507.97087 -507.97087 -0.48859237 0.043231064 -1.856986 0.34797778 -507.97087 0 1108700 -507.97087 -507.97087 -0.37611706 -0.49077937 -0.57348456 -0.064087239 -507.97087 0 1108800 -507.97087 -507.97087 0.00014246235 0.00098233236 0.0008489452 -0.0014038905 -507.97087 0 1108900 -507.97087 -507.97087 3.4052085e-07 1.8062386e-07 3.677434e-07 4.7319529e-07 -507.97087 0 1109000 -507.97087 -507.97087 -2.3151609e-08 -2.8928502e-08 -1.6940292e-08 -2.3586032e-08 -507.97087 0 1109006 -507.97087 -507.97087 -8.5007251e-09 -8.4583652e-09 -4.7221044e-09 -1.2321706e-08 -507.97087 0 Loop time of 1.74692 on 1 procs for 643 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 = -507.970006625 -507.970872458 -507.970872458 Force two-norm initial, final = 0.36966 1.59484e-11 Force max component initial, final = 0.295499 9.72715e-12 Final line search alpha, max atom move = 1 9.72715e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6012 | 1.6012 | 1.6012 | 0.0 | 91.66 Neigh | 0.034308 | 0.034308 | 0.034308 | 0.0 | 1.96 Comm | 0.028193 | 0.028193 | 0.028193 | 0.0 | 1.61 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.04 Other | | 0.08225 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109006 -508.01603 -508.01603 -268.14655 -24.937056 -313.89118 -465.61141 -508.01603 0 1109100 -508.01741 -508.01741 11.523245 21.79937 20.112936 -7.3425708 -508.01741 0 1109200 -508.01743 -508.01743 -9.6209756 -11.646703 -8.3584624 -8.8577618 -508.01743 0 1109300 -508.01743 -508.01743 2.7090593 5.0478678 4.1342752 -1.0549652 -508.01743 0 1109400 -508.01743 -508.01743 -0.37300911 -0.2818997 -0.53492399 -0.30220365 -508.01743 0 1109500 -508.01743 -508.01743 -0.011511645 -0.041020616 0.0098339809 -0.003348299 -508.01743 0 1109600 -508.01743 -508.01743 -0.00011371231 -0.00022104375 -9.1073332e-05 -2.9019862e-05 -508.01743 0 1109700 -508.01743 -508.01743 -9.7153412e-05 -5.9803769e-05 -0.00016234919 -6.9307279e-05 -508.01743 0 1109800 -508.01743 -508.01743 -1.9006148e-07 -1.1830096e-07 -2.7323293e-07 -1.7865054e-07 -508.01743 0 1109883 -508.01743 -508.01743 1.0928542e-09 1.0995314e-09 7.2191562e-10 1.4571157e-09 -508.01743 0 Loop time of 2.24968 on 1 procs for 877 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 = -508.016034534 -508.017431537 -508.017431537 Force two-norm initial, final = 0.471176 2.20746e-12 Force max component initial, final = 0.367511 1.15005e-12 Final line search alpha, max atom move = 1 1.15005e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9363 | 1.9363 | 1.9363 | 0.0 | 86.07 Neigh | 0.12997 | 0.12997 | 0.12997 | 0.0 | 5.78 Comm | 0.04411 | 0.04411 | 0.04411 | 0.0 | 1.96 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.05 Other | | 0.138 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 1109883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109883 -508.0769 -508.0769 -140.84159 262.13202 -388.68573 -295.97107 -508.0769 0 1109900 -508.07761 -508.07761 10.605063 13.464886 11.173065 7.1772363 -508.07761 0 1110000 -508.07768 -508.07768 13.163639 18.414582 8.6899945 12.38634 -508.07768 0 1110100 -508.07769 -508.07769 0.069672949 0.023048044 0.060061489 0.12590932 -508.07769 0 1110200 -508.07769 -508.07769 0.00032881886 0.00022888574 0.00027855734 0.00047901351 -508.07769 0 1110300 -508.07769 -508.07769 4.2174496e-08 4.8132673e-08 1.2587316e-08 6.58035e-08 -508.07769 0 1110387 -508.07769 -508.07769 -2.7656231e-08 -8.40526e-09 -2.1804295e-08 -5.2759138e-08 -508.07769 0 Loop time of 1.73892 on 1 procs for 504 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 = -508.076901896 -508.077685676 -508.077685676 Force two-norm initial, final = 0.455678 4.64398e-11 Force max component initial, final = 0.306714 4.16321e-11 Final line search alpha, max atom move = 1 4.16321e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5616 | 1.5616 | 1.5616 | 0.0 | 89.80 Neigh | 0.036277 | 0.036277 | 0.036277 | 0.0 | 2.09 Comm | 0.024403 | 0.024403 | 0.024403 | 0.0 | 1.40 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.04 Other | | 0.1158 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 1110387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110387 -508.13544 -508.13544 20.601078 557.31999 -447.64927 -47.86748 -508.13544 0 1110400 -508.13569 -508.13569 -5.9075431 10.533638 17.382224 -45.638491 -508.13569 0 1110500 -508.13569 -508.13569 -0.42659978 0.84121177 0.13001551 -2.2510266 -508.13569 0 1110600 -508.13569 -508.13569 -0.73270405 1.0001489 0.29856848 -3.4968295 -508.13569 0 1110700 -508.13569 -508.13569 -0.090867889 0.12850808 -0.17923339 -0.22187836 -508.13569 0 1110800 -508.13569 -508.13569 0.013884763 0.014578978 0.01757609 0.0094992211 -508.13569 0 1110900 -508.13569 -508.13569 0.00025272943 0.00056911404 -0.0015271258 0.0017162 -508.13569 0 1111000 -508.13569 -508.13569 9.8407302e-05 0.0004462612 -0.00015002748 -1.011821e-06 -508.13569 0 1111100 -508.13569 -508.13569 1.134015e-06 1.2131459e-06 1.1982407e-06 9.9065835e-07 -508.13569 0 1111200 -508.13569 -508.13569 -6.0810039e-08 -8.2059369e-08 -4.3523345e-08 -5.6847403e-08 -508.13569 0 1111224 -508.13569 -508.13569 -6.9781836e-09 1.1642622e-08 -6.1495943e-11 -3.2515677e-08 -508.13569 0 Loop time of 2.08074 on 1 procs for 837 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 = -508.135437395 -508.135691063 -508.135691063 Force two-norm initial, final = 0.569221 2.81369e-11 Force max component initial, final = 0.439726 2.56556e-11 Final line search alpha, max atom move = 1 2.56556e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8573 | 1.8573 | 1.8573 | 0.0 | 89.26 Neigh | 0.013622 | 0.013622 | 0.013622 | 0.0 | 0.65 Comm | 0.047525 | 0.047525 | 0.047525 | 0.0 | 2.28 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.05 Other | | 0.1611 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 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 : 1111224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111224 -508.17989 -508.17989 43.050694 640.88808 -489.9252 -21.810802 -508.17989 0 1111300 -508.18011 -508.18011 0.6839719 0.89272998 0.64795383 0.5112319 -508.18011 0 1111400 -508.18011 -508.18011 0.024505909 0.091722196 -0.00025129302 -0.017953175 -508.18011 0 1111500 -508.18011 -508.18011 0.00063976586 0.0013765306 0.00032477556 0.00021799144 -508.18011 0 1111600 -508.18011 -508.18011 -1.8591037e-05 7.7619779e-05 -0.00011787515 -1.5517744e-05 -508.18011 0 1111700 -508.18011 -508.18011 -3.43615e-08 -5.4471579e-09 6.2447014e-09 -1.0388204e-07 -508.18011 0 1111723 -508.18011 -508.18011 -1.3342908e-08 -1.5553444e-08 -1.0691054e-08 -1.3784226e-08 -508.18011 0 Loop time of 1.66648 on 1 procs for 499 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 = -508.179886581 -508.18010693 -508.18010693 Force two-norm initial, final = 0.638779 2.12519e-11 Force max component initial, final = 0.50566 1.2268e-11 Final line search alpha, max atom move = 1 1.2268e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5269 | 1.5269 | 1.5269 | 0.0 | 91.62 Neigh | 0.00685 | 0.00685 | 0.00685 | 0.0 | 0.41 Comm | 0.054507 | 0.054507 | 0.054507 | 0.0 | 3.27 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.04 Other | | 0.0775 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111723 -508.20557 -508.20557 -12.0116 608.99984 -515.02984 -130.00481 -508.20557 0 1111800 -508.20586 -508.20586 2.3900816 -6.0561707 5.9744548 7.2519606 -508.20586 0 1111900 -508.20587 -508.20587 -0.12609878 -0.25670825 -0.21747708 0.095888998 -508.20587 0 1112000 -508.20587 -508.20587 0.015449682 0.018609245 0.011088876 0.016650924 -508.20587 0 1112100 -508.20587 -508.20587 -0.00018958477 -0.00024085475 -0.00022260549 -0.00010529407 -508.20587 0 1112200 -508.20587 -508.20587 -2.1715913e-07 1.7097773e-07 1.0215685e-07 -9.2461197e-07 -508.20587 0 1112220 -508.20587 -508.20587 1.987413e-08 4.6792906e-08 2.5679151e-09 1.0261569e-08 -508.20587 0 Loop time of 1.22296 on 1 procs for 497 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 = -508.205574701 -508.205868994 -508.205868994 Force two-norm initial, final = 0.640271 3.95228e-11 Force max component initial, final = 0.480507 3.69074e-11 Final line search alpha, max atom move = 1 3.69074e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0899 | 1.0899 | 1.0899 | 0.0 | 89.12 Neigh | 0.023019 | 0.023019 | 0.023019 | 0.0 | 1.88 Comm | 0.033155 | 0.033155 | 0.033155 | 0.0 | 2.71 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.04 Other | | 0.07623 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37270 ave 37270 max 37270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37270 Ave neighs/atom = 321.293 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112220 -508.21055 -508.21055 -57.652571 554.34568 -521.34314 -205.96026 -508.21055 0 1112300 -508.21086 -508.21086 2.642897 4.6777964 3.1977617 0.053132771 -508.21086 0 1112400 -508.21087 -508.21087 0.46081638 3.0217279 -0.25722097 -1.3820577 -508.21087 0 1112500 -508.21087 -508.21087 0.16512654 0.18275871 -0.11682584 0.42944675 -508.21087 0 1112600 -508.21087 -508.21087 -0.016715181 -0.034085845 2.7171801e-05 -0.01608687 -508.21087 0 1112700 -508.21087 -508.21087 0.00035860266 0.00063622883 0.00052956225 -8.9983108e-05 -508.21087 0 1112800 -508.21087 -508.21087 3.7514692e-08 2.9751774e-08 2.9586965e-08 5.3205336e-08 -508.21087 0 1112900 -508.21087 -508.21087 1.4885683e-09 1.3099841e-08 1.7481586e-09 -1.0382295e-08 -508.21087 0 1112937 -508.21087 -508.21087 -1.0520612e-09 1.1216173e-08 -5.7793192e-09 -8.5930374e-09 -508.21087 0 Loop time of 1.76257 on 1 procs for 717 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 = -508.210552308 -508.210866565 -508.210866565 Force two-norm initial, final = 0.624327 1.21405e-11 Force max component initial, final = 0.437369 8.84611e-12 Final line search alpha, max atom move = 1 8.84611e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5805 | 1.5805 | 1.5805 | 0.0 | 89.67 Neigh | 0.02971 | 0.02971 | 0.02971 | 0.0 | 1.69 Comm | 0.03008 | 0.03008 | 0.03008 | 0.0 | 1.71 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.05 Other | | 0.1211 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37230 ave 37230 max 37230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37230 Ave neighs/atom = 320.948 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112937 -508.19318 -508.19318 -51.787959 506.69758 -507.87875 -154.18271 -508.19318 0 1113000 -508.19335 -508.19335 2.6850636 2.0712721 3.0034933 2.9804254 -508.19335 0 1113100 -508.19335 -508.19335 0.61375993 0.32186656 0.5787018 0.94071142 -508.19335 0 1113200 -508.19335 -508.19335 0.037415624 0.076195084 0.0056577129 0.030394074 -508.19335 0 1113300 -508.19335 -508.19335 9.9339423e-05 0.00049381376 -0.00015780546 -3.7990028e-05 -508.19335 0 1113400 -508.19335 -508.19335 -5.9884366e-08 -6.4730222e-07 -4.7234464e-07 9.3999377e-07 -508.19335 0 1113500 -508.19335 -508.19335 -3.5056073e-09 3.9563753e-09 -4.3849043e-08 2.9375846e-08 -508.19335 0 1113568 -508.19335 -508.19335 6.0413988e-09 1.5617282e-08 8.7904458e-10 1.62787e-09 -508.19335 0 Loop time of 1.92117 on 1 procs for 631 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 = -508.193183823 -508.193348687 -508.193348687 Force two-norm initial, final = 0.579353 1.28777e-11 Force max component initial, final = 0.400679 1.23169e-11 Final line search alpha, max atom move = 1 1.23169e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7275 | 1.7275 | 1.7275 | 0.0 | 89.92 Neigh | 0.013862 | 0.013862 | 0.013862 | 0.0 | 0.72 Comm | 0.047449 | 0.047449 | 0.047449 | 0.0 | 2.47 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.04 Other | | 0.1315 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37070 ave 37070 max 37070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37070 Ave neighs/atom = 319.569 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113568 -508.15161 -508.15161 -2.6909446 423.62987 -466.62799 34.925294 -508.15161 0 1113600 -508.15182 -508.15182 -1.2529035 -1.2355438 -1.7317714 -0.79139542 -508.15182 0 1113700 -508.15182 -508.15182 -1.7418359 -1.388701 -2.8557587 -0.98104783 -508.15182 0 1113800 -508.15182 -508.15182 0.049000224 0.15786707 0.1515503 -0.1624167 -508.15182 0 1113900 -508.15182 -508.15182 -0.083443837 -0.024147128 -0.064171662 -0.16201272 -508.15182 0 1114000 -508.15182 -508.15182 -0.00070629387 0.026762573 -0.03989064 0.011009185 -508.15182 0 1114100 -508.15182 -508.15182 -6.3525432e-07 8.0369084e-06 -6.393219e-06 -3.5494524e-06 -508.15182 0 1114200 -508.15182 -508.15182 -1.2285744e-06 1.9771529e-06 3.7466632e-09 -5.6666226e-06 -508.15182 0 1114300 -508.15182 -508.15182 -2.5927015e-08 -7.1026051e-08 -5.6469623e-09 -1.1080327e-09 -508.15182 0 1114345 -508.15182 -508.15182 4.3404342e-08 3.0173487e-08 4.5988237e-08 5.4051304e-08 -508.15182 0 Loop time of 1.66971 on 1 procs for 777 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 = -508.151613112 -508.151818541 -508.151818541 Force two-norm initial, final = 0.501374 6.20603e-11 Force max component initial, final = 0.368116 4.26399e-11 Final line search alpha, max atom move = 1 4.26399e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4967 | 1.4967 | 1.4967 | 0.0 | 89.64 Neigh | 0.021149 | 0.021149 | 0.021149 | 0.0 | 1.27 Comm | 0.043728 | 0.043728 | 0.043728 | 0.0 | 2.62 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.05 Other | | 0.1071 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37094 ave 37094 max 37094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37094 Ave neighs/atom = 319.776 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114345 -508.0861 -508.0861 66.874506 273.38226 -391.25536 318.49662 -508.0861 0 1114400 -508.08701 -508.08701 -2.6619306 -5.5370899 6.8269938 -9.2756956 -508.08701 0 1114500 -508.08703 -508.08703 0.20665992 0.64792888 -0.066012094 0.038062961 -508.08703 0 1114600 -508.08703 -508.08703 0.024826227 0.084477396 0.40608382 -0.41608253 -508.08703 0 1114700 -508.08703 -508.08703 0.10078757 0.0918237 0.12375924 0.086779778 -508.08703 0 1114800 -508.08703 -508.08703 0.069019313 0.079468949 0.043968745 0.083620246 -508.08703 0 1114900 -508.08703 -508.08703 2.8739097e-05 2.9361109e-05 -2.1884583e-05 7.8740765e-05 -508.08703 0 1115000 -508.08703 -508.08703 2.7236352e-06 -1.6285757e-05 4.1337595e-06 2.0322903e-05 -508.08703 0 1115100 -508.08703 -508.08703 1.2292332e-08 1.8942648e-07 -4.1690118e-08 -1.1085936e-07 -508.08703 0 1115200 -508.08703 -508.08703 -4.6360156e-08 -2.5677441e-09 -4.467667e-08 -9.1836054e-08 -508.08703 0 1115300 -508.08703 -508.08703 -4.6121631e-09 1.6556706e-08 -2.3952009e-08 -6.4411859e-09 -508.08703 0 1115382 -508.08703 -508.08703 -7.8034657e-09 -1.0316161e-08 -5.595537e-09 -7.4986989e-09 -508.08703 0 Loop time of 2.58109 on 1 procs for 1037 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 = -508.086102048 -508.087027908 -508.087027908 Force two-norm initial, final = 0.472736 1.26016e-11 Force max component initial, final = 0.308661 8.13826e-12 Final line search alpha, max atom move = 1 8.13826e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3067 | 2.3067 | 2.3067 | 0.0 | 89.37 Neigh | 0.054347 | 0.054347 | 0.054347 | 0.0 | 2.11 Comm | 0.044306 | 0.044306 | 0.044306 | 0.0 | 1.72 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.05 Other | | 0.1743 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37114 ave 37114 max 37114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37114 Ave neighs/atom = 319.948 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115382 -508.00063 -508.00063 138.59296 89.075135 -291.80875 618.5125 -508.00063 0 1115400 -508.00267 -508.00267 -85.804543 -98.924138 -15.851999 -142.63749 -508.00267 0 1115500 -508.00292 -508.00292 -1.2828488 -3.2398997 -0.47246535 -0.13618146 -508.00292 0 1115600 -508.00293 -508.00293 0.18031373 -1.4676227 0.23353167 1.7750322 -508.00293 0 1115700 -508.00293 -508.00293 0.0076647511 0.012021462 -0.013170331 0.024143123 -508.00293 0 1115800 -508.00293 -508.00293 1.0437129e-06 -7.9041509e-05 9.8161675e-05 -1.5989027e-05 -508.00293 0 1115900 -508.00293 -508.00293 -6.3480662e-10 1.4801073e-08 -6.6582676e-09 -1.0047225e-08 -508.00293 0 1115972 -508.00293 -508.00293 1.0200162e-08 8.7235136e-09 1.4166253e-08 7.7107196e-09 -508.00293 0 Loop time of 1.65126 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 = -508.000627757 -508.002926361 -508.002926361 Force two-norm initial, final = 0.582187 1.73797e-11 Force max component initial, final = 0.487995 1.11804e-11 Final line search alpha, max atom move = 1 1.11804e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4367 | 1.4367 | 1.4367 | 0.0 | 87.01 Neigh | 0.035993 | 0.035993 | 0.035993 | 0.0 | 2.18 Comm | 0.027626 | 0.027626 | 0.027626 | 0.0 | 1.67 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.04 Other | | 0.1501 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37146 ave 37146 max 37146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37146 Ave neighs/atom = 320.224 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 : 1115972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115972 -507.90114 -507.90114 155.85809 -104.68703 -222.72028 794.98158 -507.90114 0 1116000 -507.90396 -507.90396 -36.457235 -27.917022 -304.33486 222.88017 -507.90396 0 1116100 -507.90429 -507.90429 1.473527 12.461543 5.7473592 -13.788321 -507.90429 0 1116200 -507.90429 -507.90429 0.16373977 0.5737327 1.2452365 -1.3277499 -507.90429 0 1116300 -507.90429 -507.90429 0.0036161687 0.0041827311 0.0048329254 0.0018328494 -507.90429 0 1116400 -507.90429 -507.90429 -4.6161829e-07 9.3348736e-06 -8.4154192e-06 -2.3043093e-06 -507.90429 0 1116500 -507.90429 -507.90429 1.2151394e-09 -5.0253143e-08 -7.2098976e-08 1.2599754e-07 -507.90429 0 1116507 -507.90429 -507.90429 6.0490328e-09 6.1276113e-09 3.9234226e-09 8.0960644e-09 -507.90429 0 Loop time of 1.85326 on 1 procs for 535 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 = -507.901140712 -507.904287681 -507.904287681 Force two-norm initial, final = 0.699461 1.18767e-11 Force max component initial, final = 0.627354 6.38814e-12 Final line search alpha, max atom move = 1 6.38814e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5924 | 1.5924 | 1.5924 | 0.0 | 85.92 Neigh | 0.080124 | 0.080124 | 0.080124 | 0.0 | 4.32 Comm | 0.042805 | 0.042805 | 0.042805 | 0.0 | 2.31 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.04 Other | | 0.1371 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37174 ave 37174 max 37174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37174 Ave neighs/atom = 320.466 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 : 1116507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116507 -507.79003 -507.79003 117.46404 -283.87261 -204.30156 840.56628 -507.79003 0 1116600 -507.79322 -507.79322 24.285549 14.767056 -15.926667 74.016257 -507.79322 0 1116700 -507.79326 -507.79326 5.9434632 6.361387 7.3090539 4.1599487 -507.79326 0 1116800 -507.79326 -507.79326 -3.407594 -4.0738147 -4.7417918 -1.4071755 -507.79326 0 1116900 -507.79326 -507.79326 1.2152373 2.3167697 0.77323184 0.55571047 -507.79326 0 1117000 -507.79326 -507.79326 0.48266969 -0.34867171 0.48584745 1.3108333 -507.79326 0 1117100 -507.79326 -507.79326 0.0022944564 0.018903951 0.17619307 -0.18821365 -507.79326 0 1117200 -507.79326 -507.79326 0.099570159 0.39071118 -0.25963901 0.16763831 -507.79326 0 1117300 -507.79326 -507.79326 -0.0023817297 -0.0024615897 -0.00047142405 -0.0042121754 -507.79326 0 1117400 -507.79326 -507.79326 4.3942286e-07 7.5865337e-06 -1.3327005e-05 7.0587403e-06 -507.79326 0 1117500 -507.79326 -507.79326 -8.5913551e-08 -1.2621245e-07 -4.3775677e-08 -8.7752526e-08 -507.79326 0 1117600 -507.79326 -507.79326 -1.6614143e-08 -3.6548524e-08 -1.3698375e-08 4.0446954e-10 -507.79326 0 1117621 -507.79326 -507.79326 5.1891831e-10 6.9337838e-09 -3.4161052e-09 -1.9609237e-09 -507.79326 0 Loop time of 2.9652 on 1 procs for 1114 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 = -507.790027077 -507.793256811 -507.793256811 Force two-norm initial, final = 0.758542 6.8221e-12 Force max component initial, final = 0.663482 5.47503e-12 Final line search alpha, max atom move = 1 5.47503e-12 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4687 | 2.4687 | 2.4687 | 0.0 | 83.26 Neigh | 0.26207 | 0.26207 | 0.26207 | 0.0 | 8.84 Comm | 0.077009 | 0.077009 | 0.077009 | 0.0 | 2.60 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0014181 | 0.0014181 | 0.0014181 | 0.0 | 0.05 Other | | 0.1557 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 190 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117621 -507.66996 -507.66996 138.29886 -369.86946 -153.50431 938.27035 -507.66996 0 1117700 -507.67403 -507.67403 -1.0608446 -14.599929 1.265562 10.151833 -507.67403 0 1117800 -507.67404 -507.67404 2.5516901 4.3173559 4.077859 -0.74014468 -507.67404 0 1117900 -507.67404 -507.67404 -0.53248072 -1.1996286 -0.50128568 0.10347212 -507.67404 0 1118000 -507.67404 -507.67404 0.01890411 0.039828421 0.019745406 -0.0028614971 -507.67404 0 1118100 -507.67404 -507.67404 4.3591465e-05 0.00074270283 -0.00018445456 -0.00042747388 -507.67404 0 1118200 -507.67404 -507.67404 3.5953183e-06 4.5080359e-06 3.3408625e-06 2.9370566e-06 -507.67404 0 1118293 -507.67404 -507.67404 -4.219144e-08 -4.0304282e-08 -6.0634324e-10 -8.5663695e-08 -507.67404 0 Loop time of 1.69667 on 1 procs for 672 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 = -507.669957356 -507.674039564 -507.674039564 Force two-norm initial, final = 0.848294 7.48695e-11 Force max component initial, final = 0.740764 6.76227e-11 Final line search alpha, max atom move = 1 6.76227e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5305 | 1.5305 | 1.5305 | 0.0 | 90.21 Neigh | 0.039567 | 0.039567 | 0.039567 | 0.0 | 2.33 Comm | 0.0315 | 0.0315 | 0.0315 | 0.0 | 1.86 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.05 Other | | 0.09404 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 Neighbor list builds = 50 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 : 1118293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118293 -507.55086 -507.55086 189.59638 -404.46199 -91.179253 1064.4304 -507.55086 0 1118300 -507.55474 -507.55474 177.03972 176.4253 94.918682 259.77519 -507.55474 0 1118400 -507.55648 -507.55648 -2.2977113 -2.9855267 -4.2857117 0.37810465 -507.55648 0 1118500 -507.55648 -507.55648 0.89053905 5.651352 0.27482442 -3.2545593 -507.55648 0 1118600 -507.55648 -507.55648 2.2453561 -0.32697751 4.1980709 2.8649748 -507.55648 0 1118700 -507.55648 -507.55648 -0.045374727 -0.018521638 -0.04196776 -0.075634782 -507.55648 0 1118800 -507.55648 -507.55648 -1.073132e-05 -4.5119806e-05 -7.3304946e-05 8.6230791e-05 -507.55648 0 1118900 -507.55648 -507.55648 -1.5888851e-05 -1.8877776e-05 -1.3732045e-05 -1.5056731e-05 -507.55648 0 1118978 -507.55648 -507.55648 2.0030839e-08 6.7987781e-08 -1.8957984e-08 1.1062721e-08 -507.55648 0 Loop time of 1.60013 on 1 procs for 685 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 = -507.550861797 -507.556481168 -507.556481168 Force two-norm initial, final = 0.952766 6.04007e-11 Force max component initial, final = 0.840603 5.37215e-11 Final line search alpha, max atom move = 1 5.37215e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4069 | 1.4069 | 1.4069 | 0.0 | 87.92 Neigh | 0.069663 | 0.069663 | 0.069663 | 0.0 | 4.35 Comm | 0.03117 | 0.03117 | 0.03117 | 0.0 | 1.95 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.05 Other | | 0.09143 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 1118978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118978 -507.58639 -507.58639 13.363164 -53.181394 289.42407 -196.15319 -507.58639 0 1119000 -507.58656 -507.58656 8.8712233 12.193222 18.320107 -3.8996598 -507.58656 0 1119100 -507.58658 -507.58658 10.68519 9.3439889 11.51297 11.19861 -507.58658 0 1119200 -507.58658 -507.58658 0.30782962 -1.9352736 -0.85395991 3.7127223 -507.58658 0 1119300 -507.58658 -507.58658 -1.4119569 -1.6139263 -2.0106933 -0.61125119 -507.58658 0 1119400 -507.58658 -507.58658 0.0049480332 -0.01392575 -0.00098648797 0.029756338 -507.58658 0 1119500 -507.58658 -507.58658 0.00011547014 0.00041931469 0.0001177041 -0.00019060838 -507.58658 0 1119600 -507.58658 -507.58658 1.9839693e-05 1.5539248e-05 1.8510363e-05 2.5469469e-05 -507.58658 0 1119700 -507.58658 -507.58658 -1.5842899e-08 -4.902697e-08 -2.5762957e-08 2.7261229e-08 -507.58658 0 1119799 -507.58658 -507.58658 9.3600313e-09 7.9637892e-09 1.2301208e-08 7.8150964e-09 -507.58658 0 Loop time of 2.08979 on 1 procs for 821 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.586391484 -507.586583498 -507.586583498 Force two-norm initial, final = 0.284268 1.66102e-11 Force max component initial, final = 0.228654 9.71686e-12 Final line search alpha, max atom move = 1 9.71686e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8104 | 1.8104 | 1.8104 | 0.0 | 86.63 Neigh | 0.093421 | 0.093421 | 0.093421 | 0.0 | 4.47 Comm | 0.04272 | 0.04272 | 0.04272 | 0.0 | 2.04 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.05 Other | | 0.1419 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 1119799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119799 -507.4753 -507.4753 117.50603 -506.83704 -91.610401 950.96553 -507.4753 0 1119800 -507.47553 -507.47553 -140.97203 -134.49675 -73.107924 -215.31142 -507.47553 0 1119900 -507.47999 -507.47999 -14.384242 -16.107056 -2.8617924 -24.183876 -507.47999 0 1120000 -507.48001 -507.48001 -8.196329 1.9935905 -7.7500302 -18.832547 -507.48001 0 1120100 -507.48001 -507.48001 0.16976574 0.2308086 0.24741483 0.031073797 -507.48001 0 1120200 -507.48001 -507.48001 0.019862 0.034680819 0.026599115 -0.0016939349 -507.48001 0 1120300 -507.48001 -507.48001 -0.0045668788 -0.0043647426 -0.0035949199 -0.0057409738 -507.48001 0 1120400 -507.48001 -507.48001 0.00064570978 0.00035625173 -0.00060778519 0.0021886628 -507.48001 0 1120500 -507.48001 -507.48001 5.2955943e-05 0.00041221236 0.00017287594 -0.00042622047 -507.48001 0 1120600 -507.48001 -507.48001 -3.8153046e-08 4.5242279e-09 6.3704628e-08 -1.8268799e-07 -507.48001 0 1120700 -507.48001 -507.48001 -3.1532353e-09 -3.0566534e-10 -9.3615381e-09 2.0749738e-10 -507.48001 0 1120734 -507.48001 -507.48001 -1.9643365e-09 1.0406118e-09 1.1349945e-09 -8.0686157e-09 -507.48001 0 Loop time of 2.50627 on 1 procs for 935 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.47530208 -507.480007303 -507.480007303 Force two-norm initial, final = 0.900526 6.95699e-12 Force max component initial, final = 0.751256 6.37368e-12 Final line search alpha, max atom move = 1 6.37368e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2346 | 2.2346 | 2.2346 | 0.0 | 89.16 Neigh | 0.064278 | 0.064278 | 0.064278 | 0.0 | 2.56 Comm | 0.044953 | 0.044953 | 0.044953 | 0.0 | 1.79 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.01 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.05 Other | | 0.161 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 1120734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120734 -507.37891 -507.37891 0.11210017 -610.25147 -134.88746 745.47523 -507.37891 0 1120800 -507.38212 -507.38212 17.985743 -13.42019 20.378821 46.998597 -507.38212 0 1120900 -507.38215 -507.38215 4.2158485 5.3450012 1.9376563 5.3648881 -507.38215 0 1121000 -507.38215 -507.38215 0.4856335 1.0358763 1.8178223 -1.3967981 -507.38215 0 1121100 -507.38215 -507.38215 0.41214117 0.46961295 0.36825238 0.39855818 -507.38215 0 1121200 -507.38215 -507.38215 0.35119573 0.31858028 0.168166 0.56684093 -507.38215 0 1121300 -507.38215 -507.38215 -0.0061452135 -0.010572084 0.21298147 -0.22084503 -507.38215 0 1121400 -507.38215 -507.38215 -0.041392934 -0.037878428 -0.054651133 -0.031649241 -507.38215 0 1121500 -507.38215 -507.38215 -0.00054598224 -0.0031646691 0.0017101271 -0.00018340477 -507.38215 0 1121600 -507.38215 -507.38215 5.8861157e-08 -2.7835304e-08 3.7107651e-07 -1.6665773e-07 -507.38215 0 1121700 -507.38215 -507.38215 -5.5016667e-09 -2.678434e-08 3.7399315e-08 -2.7119975e-08 -507.38215 0 1121800 -507.38215 -507.38215 -2.7373819e-08 -2.7511686e-08 -2.0587558e-08 -3.4022212e-08 -507.38215 0 1121828 -507.38215 -507.38215 2.3705872e-10 6.2003792e-10 -7.7277256e-10 8.639108e-10 -507.38215 0 Loop time of 2.95789 on 1 procs for 1094 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.378906443 -507.382153075 -507.382153075 Force two-norm initial, final = 0.806193 1.64306e-12 Force max component initial, final = 0.589116 6.82644e-13 Final line search alpha, max atom move = 1 6.82644e-13 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6744 | 2.6744 | 2.6744 | 0.0 | 90.42 Neigh | 0.053871 | 0.053871 | 0.053871 | 0.0 | 1.82 Comm | 0.052529 | 0.052529 | 0.052529 | 0.0 | 1.78 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.01 Modify | 0.0013967 | 0.0013967 | 0.0013967 | 0.0 | 0.05 Other | | 0.1754 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 59 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121828 -507.29168 -507.29168 -66.840035 -619.33956 -154.84651 573.66597 -507.29168 0 1121900 -507.29382 -507.29382 -21.384981 -39.835396 -1.9866049 -22.332944 -507.29382 0 1122000 -507.29384 -507.29384 -0.72505428 1.349281 -2.2037744 -1.3206695 -507.29384 0 1122100 -507.29384 -507.29384 0.95302574 1.4831792 0.97769736 0.3982007 -507.29384 0 1122200 -507.29385 -507.29385 0.98356654 0.82673794 0.89159012 1.2323716 -507.29385 0 1122300 -507.29385 -507.29385 -0.0027789608 -0.0015449844 0.0099047267 -0.016696625 -507.29385 0 1122382 -507.29385 -507.29385 -0.00095787296 -0.00094746316 0.00097482963 -0.0029009853 -507.29385 0 Loop time of 1.54168 on 1 procs for 554 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 = -507.291682576 -507.293845061 -507.293845061 Force two-norm initial, final = 0.707857 2.59804e-06 Force max component initial, final = 0.48955 2.29282e-06 Final line search alpha, max atom move = 1 2.29282e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3687 | 1.3687 | 1.3687 | 0.0 | 88.78 Neigh | 0.050568 | 0.050568 | 0.050568 | 0.0 | 3.28 Comm | 0.049277 | 0.049277 | 0.049277 | 0.0 | 3.20 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.04 Other | | 0.07234 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 1122382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122382 -507.21608 -507.21608 -90.630217 -548.45992 -164.98181 441.55109 -507.21608 0 1122400 -507.21731 -507.21731 -22.715802 -34.132218 -23.946194 -10.068993 -507.21731 0 1122500 -507.21747 -507.21747 0.50334534 -1.0012969 -2.769868 5.2812009 -507.21747 0 1122600 -507.21747 -507.21747 -0.085439801 0.021678571 0.091020196 -0.36901817 -507.21747 0 1122700 -507.21747 -507.21747 -0.11706074 -0.19449427 -0.098897448 -0.057790509 -507.21747 0 1122800 -507.21747 -507.21747 -0.0048086919 -0.0059879437 -0.0048649832 -0.0035731488 -507.21747 0 1122900 -507.21747 -507.21747 -3.0661151e-07 -2.7529681e-07 -3.009746e-07 -3.4356313e-07 -507.21747 0 1122984 -507.21747 -507.21747 -1.0784041e-09 -5.2650434e-09 -1.2041497e-10 2.150246e-09 -507.21747 0 Loop time of 1.38923 on 1 procs for 602 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 = -507.216082002 -507.217471212 -507.217471212 Force two-norm initial, final = 0.59459 5.01456e-12 Force max component initial, final = 0.433594 4.1635e-12 Final line search alpha, max atom move = 1 4.1635e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2267 | 1.2267 | 1.2267 | 0.0 | 88.30 Neigh | 0.061956 | 0.061956 | 0.061956 | 0.0 | 4.46 Comm | 0.026625 | 0.026625 | 0.026625 | 0.0 | 1.92 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.05 Other | | 0.07312 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 1122984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122984 -507.15522 -507.15522 -75.934793 -404.53335 -165.56738 342.29635 -507.15522 0 1123000 -507.15596 -507.15596 80.119463 64.014963 116.48063 59.862794 -507.15596 0 1123100 -507.15605 -507.15605 -5.5838905 0.069416143 -3.5744737 -13.246614 -507.15605 0 1123200 -507.15606 -507.15606 0.37223728 0.37158742 0.55793764 0.18718679 -507.15606 0 1123300 -507.15606 -507.15606 0.41328805 0.27063152 0.9118218 0.057410839 -507.15606 0 1123400 -507.15606 -507.15606 0.0007305089 -0.023978944 0.035006083 -0.0088356122 -507.15606 0 1123488 -507.15606 -507.15606 -9.5154319e-05 3.7980291e-05 -0.00027412044 -4.932281e-05 -507.15606 0 Loop time of 1.26477 on 1 procs for 504 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 = -507.155217834 -507.156057156 -507.156057156 Force two-norm initial, final = 0.456822 2.56011e-07 Force max component initial, final = 0.31985 2.16752e-07 Final line search alpha, max atom move = 1 2.16752e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1196 | 1.1196 | 1.1196 | 0.0 | 88.52 Neigh | 0.036297 | 0.036297 | 0.036297 | 0.0 | 2.87 Comm | 0.021934 | 0.021934 | 0.021934 | 0.0 | 1.73 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.04 Other | | 0.08629 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 49 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123488 -507.11176 -507.11176 -31.451237 -216.55367 -142.10875 264.3087 -507.11176 0 1123500 -507.11214 -507.11214 9.9028487 1.7102994 46.703095 -18.704849 -507.11214 0 1123600 -507.11222 -507.11222 -0.39571067 -4.3012109 3.854193 -0.74011413 -507.11222 0 1123700 -507.11222 -507.11222 -0.16904188 -0.26347369 -0.11304608 -0.13060586 -507.11222 0 1123800 -507.11222 -507.11222 0.014288377 0.0084778005 0.0094321641 0.024955167 -507.11222 0 1123900 -507.11222 -507.11222 -2.432029e-05 0.00010974472 -0.00024500337 6.2297778e-05 -507.11222 0 1124000 -507.11222 -507.11222 -2.6752461e-09 -5.9040333e-09 -1.6555363e-09 -4.6616867e-10 -507.11222 0 1124087 -507.11222 -507.11222 3.7652479e-09 2.9251643e-09 4.638492e-09 3.7320874e-09 -507.11222 0 Loop time of 1.31329 on 1 procs for 599 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 = -507.111763947 -507.112220506 -507.112220506 Force two-norm initial, final = 0.306575 5.37078e-12 Force max component initial, final = 0.209001 3.66821e-12 Final line search alpha, max atom move = 1 3.66821e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1842 | 1.1842 | 1.1842 | 0.0 | 90.17 Neigh | 0.029401 | 0.029401 | 0.029401 | 0.0 | 2.24 Comm | 0.025194 | 0.025194 | 0.025194 | 0.0 | 1.92 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.05 Other | | 0.07368 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1124087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124087 -507.08691 -507.08691 6.4877864 -64.465984 -95.91997 179.84931 -507.08691 0 1124100 -507.08705 -507.08705 -22.429134 -83.910554 78.31456 -61.691408 -507.08705 0 1124200 -507.08709 -507.08709 2.2762759 1.7493749 2.8361322 2.2433206 -507.08709 0 1124300 -507.08709 -507.08709 1.2341832 1.253865 1.0299358 1.4187487 -507.08709 0 1124400 -507.08709 -507.08709 1.1202186 2.1815993 0.70740713 0.47164927 -507.08709 0 1124500 -507.08709 -507.08709 -0.12662231 -0.20756904 -0.068479624 -0.10381826 -507.08709 0 1124600 -507.08709 -507.08709 -0.00014657642 -0.0008063967 0.0019382467 -0.0015715792 -507.08709 0 1124700 -507.08709 -507.08709 -0.00057635909 0.00010957872 -0.00099096374 -0.00084769227 -507.08709 0 1124800 -507.08709 -507.08709 1.0348367e-06 -8.7351459e-05 -8.1787706e-05 0.00017224367 -507.08709 0 1124900 -507.08709 -507.08709 4.927989e-08 -6.1582171e-08 1.266234e-07 8.2798443e-08 -507.08709 0 1125000 -507.08709 -507.08709 3.9728907e-09 2.5991654e-09 4.8362691e-09 4.4832378e-09 -507.08709 0 1125026 -507.08709 -507.08709 4.6027141e-09 5.418695e-09 4.2242967e-09 4.1651505e-09 -507.08709 0 Loop time of 2.75941 on 1 procs for 939 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 = -507.086910567 -507.087087599 -507.087087599 Force two-norm initial, final = 0.177587 6.51469e-12 Force max component initial, final = 0.142229 4.28557e-12 Final line search alpha, max atom move = 1 4.28557e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5166 | 2.5166 | 2.5166 | 0.0 | 91.20 Neigh | 0.029303 | 0.029303 | 0.029303 | 0.0 | 1.06 Comm | 0.039469 | 0.039469 | 0.039469 | 0.0 | 1.43 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.04 Other | | 0.1726 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1125026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125026 -507.07998 -507.07998 22.120006 25.783201 -36.806115 77.382931 -507.07998 0 1125100 -507.08 -507.08 0.47433465 -0.31289338 1.1032825 0.63261483 -507.08 0 1125200 -507.08 -507.08 -0.053103687 -0.089082454 -0.039343361 -0.030885245 -507.08 0 1125300 -507.08 -507.08 -0.00038491812 -8.0930951e-05 -0.0005360549 -0.00053776852 -507.08 0 1125400 -507.08 -507.08 3.1527353e-07 1.0065966e-06 -4.9083725e-07 4.3006121e-07 -507.08 0 1125500 -507.08 -507.08 2.0481582e-09 -2.9596389e-09 4.0631435e-09 5.04097e-09 -507.08 0 1125598 -507.08 -507.08 1.8330465e-09 3.9508451e-09 4.9584195e-10 1.0524523e-09 -507.08 0 Loop time of 1.20335 on 1 procs for 572 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 = -507.079975899 -507.079997365 -507.079997365 Force two-norm initial, final = 0.072632 4.23976e-12 Force max component initial, final = 0.0612016 3.12476e-12 Final line search alpha, max atom move = 1 3.12476e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1032 | 1.1032 | 1.1032 | 0.0 | 91.68 Neigh | 0.0076072 | 0.0076072 | 0.0076072 | 0.0 | 0.63 Comm | 0.022614 | 0.022614 | 0.022614 | 0.0 | 1.88 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.05 Other | | 0.06919 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125598 -507.09102 -507.09102 35.467417 116.88214 24.268091 -34.747984 -507.09102 0 1125600 -507.09102 -507.09102 5.9411861 -11.771088 3.2917249 26.302921 -507.09102 0 1125700 -507.09106 -507.09106 1.1175593 2.2011581 -1.5324646 2.6839842 -507.09106 0 1125800 -507.09106 -507.09106 1.1977513 0.67565646 1.4908146 1.4267827 -507.09106 0 1125900 -507.09106 -507.09106 -0.048556668 -0.36317943 0.74676771 -0.52925828 -507.09106 0 1126000 -507.09106 -507.09106 0.0086380774 -0.010251351 -0.17648623 0.21265181 -507.09106 0 1126065 -507.09106 -507.09106 -0.00018468756 -8.2250857e-05 -0.00085105768 0.00037924587 -507.09106 0 Loop time of 1.0432 on 1 procs for 467 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 = -507.091018815 -507.091057723 -507.091057723 Force two-norm initial, final = 0.102697 1.21032e-06 Force max component initial, final = 0.0924451 6.73128e-07 Final line search alpha, max atom move = 1 6.73128e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9551 | 0.9551 | 0.9551 | 0.0 | 91.56 Neigh | 0.0089791 | 0.0089791 | 0.0089791 | 0.0 | 0.86 Comm | 0.019258 | 0.019258 | 0.019258 | 0.0 | 1.85 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.05 Other | | 0.05918 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1126065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126065 -507.12202 -507.12202 38.408398 204.8982 75.743678 -165.41668 -507.12202 0 1126100 -507.12226 -507.12226 -26.996847 -9.9762613 -54.989423 -16.024857 -507.12226 0 1126200 -507.12227 -507.12227 0.4841678 -1.1770295 -0.4995467 3.1290796 -507.12227 0 1126300 -507.12227 -507.12227 1.1553788 0.52777733 0.10688856 2.8314706 -507.12227 0 1126400 -507.12227 -507.12227 0.78597308 0.70434291 0.47155007 1.1820263 -507.12227 0 1126500 -507.12227 -507.12227 0.12087716 0.14429421 0.13612716 0.082210116 -507.12227 0 1126600 -507.12227 -507.12227 -0.0035814659 0.0025454449 -0.018244915 0.0049550725 -507.12227 0 1126700 -507.12227 -507.12227 6.140393e-05 0.00084339745 -0.0004219869 -0.00023719875 -507.12227 0 1126800 -507.12227 -507.12227 3.0797861e-06 3.0731589e-06 3.0967611e-06 3.0694382e-06 -507.12227 0 1126900 -507.12227 -507.12227 1.2472792e-07 1.5919808e-07 -7.9789306e-08 2.9477498e-07 -507.12227 0 1126942 -507.12227 -507.12227 1.7894665e-09 4.4534878e-09 1.3960972e-09 -4.8118563e-10 -507.12227 0 Loop time of 3.22678 on 1 procs for 877 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 = -507.122018972 -507.122272965 -507.122272965 Force two-norm initial, final = 0.227492 5.60217e-12 Force max component initial, final = 0.162058 3.52196e-12 Final line search alpha, max atom move = 1 3.52196e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9848 | 2.9848 | 2.9848 | 0.0 | 92.50 Neigh | 0.020062 | 0.020062 | 0.020062 | 0.0 | 0.62 Comm | 0.063732 | 0.063732 | 0.063732 | 0.0 | 1.98 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.04 Other | | 0.1568 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1126942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126942 -507.17397 -507.17397 55.25972 349.40131 107.73128 -291.35343 -507.17397 0 1127000 -507.17459 -507.17459 -8.7833888 -18.405439 -3.1939897 -4.750738 -507.17459 0 1127100 -507.17461 -507.17461 -3.9363932 -3.2923974 -6.2282091 -2.2885731 -507.17461 0 1127200 -507.17461 -507.17461 -0.0016897744 1.6737384 -0.17933582 -1.4994719 -507.17461 0 1127300 -507.17461 -507.17461 -0.252505 -0.25655006 -0.27371488 -0.22725008 -507.17461 0 1127400 -507.17461 -507.17461 -0.0055280965 -0.0063552418 -0.005379781 -0.0048492665 -507.17461 0 1127500 -507.17461 -507.17461 -0.013519992 -0.014569372 -0.011034128 -0.014956478 -507.17461 0 1127600 -507.17461 -507.17461 -0.00012239442 0.00037158954 -0.00043550657 -0.00030326623 -507.17461 0 1127672 -507.17461 -507.17461 1.0179045e-06 1.2362014e-06 8.0281093e-07 1.0147012e-06 -507.17461 0 Loop time of 2.86534 on 1 procs for 730 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 = -507.173972174 -507.174610483 -507.174610483 Force two-norm initial, final = 0.384691 1.25247e-08 Force max component initial, final = 0.276329 3.1791e-09 Final line search alpha, max atom move = 1 3.1791e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5772 | 2.5772 | 2.5772 | 0.0 | 89.94 Neigh | 0.07844 | 0.07844 | 0.07844 | 0.0 | 2.74 Comm | 0.047547 | 0.047547 | 0.047547 | 0.0 | 1.66 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.03 Other | | 0.161 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1127672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127672 -507.24562 -507.24562 61.515392 487.31748 115.0448 -417.8161 -507.24562 0 1127700 -507.2467 -507.2467 -63.859954 -2.5804992 -216.15005 27.150684 -507.2467 0 1127800 -507.24681 -507.24681 3.0016257 2.4109075 3.628068 2.9659015 -507.24681 0 1127900 -507.24681 -507.24681 0.86861366 -0.49085383 1.0048263 2.0918685 -507.24681 0 1128000 -507.24681 -507.24681 0.11638751 0.18251944 -0.42495056 0.59159364 -507.24681 0 1128100 -507.24681 -507.24681 0.0011937335 -0.00025008232 0.00097213587 0.0028591469 -507.24681 0 1128176 -507.24681 -507.24681 -6.2989869e-06 -1.3440001e-05 -1.3424833e-05 7.9678732e-06 -507.24681 0 Loop time of 1.56253 on 1 procs for 504 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 = -507.245621568 -507.246808879 -507.246808879 Force two-norm initial, final = 0.535114 8.9293e-08 Force max component initial, final = 0.385359 2.16135e-08 Final line search alpha, max atom move = 1 2.16135e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3499 | 1.3499 | 1.3499 | 0.0 | 86.39 Neigh | 0.087426 | 0.087426 | 0.087426 | 0.0 | 5.60 Comm | 0.022699 | 0.022699 | 0.022699 | 0.0 | 1.45 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.04 Other | | 0.1018 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 53 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 : 1128176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128176 -507.33435 -507.33435 46.422502 577.85695 112.10914 -550.69858 -507.33435 0 1128200 -507.3361 -507.3361 -8.8308205 -32.391692 -1.9656746 7.8649051 -507.3361 0 1128300 -507.33626 -507.33626 5.241263 15.450291 5.5547384 -5.2812409 -507.33626 0 1128400 -507.33626 -507.33626 1.6438306 3.3565341 1.1725351 0.40242268 -507.33626 0 1128500 -507.33626 -507.33626 0.23175482 0.55588791 1.6939975 -1.5546209 -507.33626 0 1128600 -507.33626 -507.33626 0.42942051 0.37118826 0.64073971 0.27633356 -507.33626 0 1128700 -507.33626 -507.33626 0.023571939 -0.037646549 0.080041161 0.028321205 -507.33626 0 1128800 -507.33626 -507.33626 0.070129623 0.042460613 0.040201365 0.12772689 -507.33626 0 1128900 -507.33626 -507.33626 -0.00082120707 -0.0010720097 -0.00087947951 -0.00051213199 -507.33626 0 1129000 -507.33626 -507.33626 -5.0046048e-06 2.8189087e-06 -1.283661e-05 -4.996113e-06 -507.33626 0 1129100 -507.33626 -507.33626 -1.3116003e-08 2.2853206e-07 -1.422517e-07 -1.2562837e-07 -507.33626 0 1129185 -507.33626 -507.33626 -3.7306956e-09 1.1930161e-08 -1.1204903e-08 -1.1917344e-08 -507.33626 0 Loop time of 3.6059 on 1 procs for 1009 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 = -507.33434958 -507.336263635 -507.336263635 Force two-norm initial, final = 0.662201 1.7161e-11 Force max component initial, final = 0.456888 9.42946e-12 Final line search alpha, max atom move = 1 9.42946e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2124 | 3.2124 | 3.2124 | 0.0 | 89.09 Neigh | 0.091018 | 0.091018 | 0.091018 | 0.0 | 2.52 Comm | 0.068406 | 0.068406 | 0.068406 | 0.0 | 1.90 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.03 Other | | 0.2326 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 1129185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129185 -507.43739 -507.43739 4.3095973 609.66306 107.12972 -703.86399 -507.43739 0 1129200 -507.43987 -507.43987 90.499986 187.13787 16.977156 67.384934 -507.43987 0 1129300 -507.44026 -507.44026 -5.509169 -10.958808 -3.1633916 -2.4053069 -507.44026 0 1129400 -507.44026 -507.44026 0.68209607 5.7057306 0.70030912 -4.3597515 -507.44026 0 1129500 -507.44027 -507.44027 -0.0563587 -0.0033826999 -0.13920739 -0.026486016 -507.44027 0 1129600 -507.44027 -507.44027 0.00083718603 0.0022189905 0.0025011762 -0.0022086087 -507.44027 0 1129605 -507.44027 -507.44027 -0.00013816072 -0.00011847385 -0.00011103367 -0.00018497465 -507.44027 0 Loop time of 1.04649 on 1 procs for 420 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 = -507.437386471 -507.440266532 -507.440266532 Force two-norm initial, final = 0.772173 2.81983e-07 Force max component initial, final = 0.556415 1.46239e-07 Final line search alpha, max atom move = 1 1.46239e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90696 | 0.90696 | 0.90696 | 0.0 | 86.67 Neigh | 0.051698 | 0.051698 | 0.051698 | 0.0 | 4.94 Comm | 0.019526 | 0.019526 | 0.019526 | 0.0 | 1.87 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.05 Other | | 0.06767 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 1129605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129605 -507.55315 -507.55315 -85.148088 564.9211 90.526919 -910.89228 -507.55315 0 1129700 -507.55744 -507.55744 11.45831 -0.014177563 30.845746 3.5433628 -507.55744 0 1129800 -507.55747 -507.55747 1.2888545 6.0979769 -2.1263938 -0.10501968 -507.55747 0 1129900 -507.55747 -507.55747 0.53877209 -0.75221857 -0.22330155 2.5918364 -507.55747 0 1130000 -507.55747 -507.55747 -3.5150815 -1.3975828 -6.0687342 -3.0789276 -507.55747 0 1130100 -507.55747 -507.55747 -0.010188148 0.010678283 -0.018104814 -0.023137912 -507.55747 0 1130200 -507.55747 -507.55747 -0.010487604 -0.020021823 0.00058579842 -0.012026787 -507.55747 0 1130300 -507.55747 -507.55747 -0.00020943315 -0.00028076007 -0.00042330879 7.5769389e-05 -507.55747 0 1130400 -507.55747 -507.55747 -1.2388603e-08 -8.5887597e-08 -5.4893204e-08 1.0361499e-07 -507.55747 0 1130500 -507.55747 -507.55747 -1.0787514e-10 3.7526963e-09 -3.5837615e-10 -3.7179456e-09 -507.55747 0 1130505 -507.55747 -507.55747 6.2959024e-10 3.3314106e-09 -1.4525935e-09 9.9536389e-12 -507.55747 0 Loop time of 3.17476 on 1 procs for 900 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 = -507.553154821 -507.557468681 -507.557468681 Force two-norm initial, final = 0.888421 5.0239e-12 Force max component initial, final = 0.719905 2.6316e-12 Final line search alpha, max atom move = 1 2.6316e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8206 | 2.8206 | 2.8206 | 0.0 | 88.84 Neigh | 0.10868 | 0.10868 | 0.10868 | 0.0 | 3.42 Comm | 0.042781 | 0.042781 | 0.042781 | 0.0 | 1.35 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.04 Other | | 0.2013 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130505 -507.68226 -507.68226 -202.88103 449.70575 56.047544 -1114.3964 -507.68226 0 1130600 -507.68769 -507.68769 55.491744 52.475641 16.145485 97.854105 -507.68769 0 1130700 -507.68783 -507.68783 -7.5191041 -8.3293179 -6.7596306 -7.4683637 -507.68783 0 1130800 -507.68783 -507.68783 3.3324826 0.7161207 1.0735604 8.2077668 -507.68783 0 1130900 -507.68783 -507.68783 -0.03012491 -0.060738418 -0.12804476 0.098408448 -507.68783 0 1131000 -507.68783 -507.68783 0.042982674 -0.15382729 0.090177509 0.1925978 -507.68783 0 1131058 -507.68783 -507.68783 0.00027997957 0.0017179354 0.0055150716 -0.0063930683 -507.68783 0 Loop time of 1.5295 on 1 procs for 553 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 = -507.682255432 -507.687830009 -507.687830009 Force two-norm initial, final = 0.994738 8.31539e-06 Force max component initial, final = 0.880457 5.05147e-06 Final line search alpha, max atom move = 1 5.05147e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3008 | 1.3008 | 1.3008 | 0.0 | 85.05 Neigh | 0.11514 | 0.11514 | 0.11514 | 0.0 | 7.53 Comm | 0.040336 | 0.040336 | 0.040336 | 0.0 | 2.64 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.04 Other | | 0.0724 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 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 : 1131058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131058 -507.82034 -507.82034 -172.72442 432.24605 83.764921 -1034.1842 -507.82034 0 1131100 -507.82428 -507.82428 37.807051 30.293063 74.412064 8.7160253 -507.82428 0 1131200 -507.82452 -507.82452 -1.0189176 -1.012544 -1.9842201 -0.059988556 -507.82452 0 1131300 -507.82452 -507.82452 0.038570309 -0.64072746 0.37983866 0.37659973 -507.82452 0 1131400 -507.82452 -507.82452 -0.12786628 -0.57950501 0.076434856 0.11947133 -507.82452 0 1131500 -507.82452 -507.82452 0.00030318886 -0.00077937807 0.0015163682 0.00017257648 -507.82452 0 1131600 -507.82452 -507.82452 0.00012916239 0.00013523067 0.00010694912 0.00014530737 -507.82452 0 1131700 -507.82452 -507.82452 1.365095e-07 1.1946712e-07 2.1540502e-07 7.4656353e-08 -507.82452 0 1131800 -507.82452 -507.82452 -1.7476764e-09 -9.4234262e-09 4.532593e-09 -3.5219605e-10 -507.82452 0 1131847 -507.82452 -507.82452 7.7403561e-09 9.2707342e-09 4.4128796e-09 9.5374544e-09 -507.82452 0 Loop time of 2.57913 on 1 procs for 789 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 = -507.820344216 -507.824519242 -507.824519242 Force two-norm initial, final = 0.92675 1.12061e-11 Force max component initial, final = 0.816777 7.53361e-12 Final line search alpha, max atom move = 1 7.53361e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2845 | 2.2845 | 2.2845 | 0.0 | 88.58 Neigh | 0.052386 | 0.052386 | 0.052386 | 0.0 | 2.03 Comm | 0.049486 | 0.049486 | 0.049486 | 0.0 | 1.92 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.04 Other | | 0.1915 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 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 : 1131847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131847 -507.95266 -507.95266 -127.10971 388.56685 136.30342 -906.19942 -507.95266 0 1131900 -507.95558 -507.95558 3.0059987 -39.297863 67.503026 -19.187167 -507.95558 0 1132000 -507.95566 -507.95566 -0.35668887 0.88254899 -0.37779744 -1.5748182 -507.95566 0 1132100 -507.95566 -507.95566 -0.17564564 0.096233822 -1.2743576 0.65118682 -507.95566 0 1132200 -507.95566 -507.95566 0.89846158 0.68305751 1.0466672 0.96566004 -507.95566 0 1132300 -507.95566 -507.95566 -0.0011803394 -0.0045730261 0.020938874 -0.019906866 -507.95566 0 1132400 -507.95566 -507.95566 5.203702e-05 5.3084306e-05 6.6491937e-05 3.6534818e-05 -507.95566 0 1132500 -507.95566 -507.95566 1.8565038e-06 1.3388035e-06 2.0445908e-06 2.1861172e-06 -507.95566 0 1132600 -507.95566 -507.95566 -2.1571264e-06 -2.2308962e-06 -1.7102352e-06 -2.5302478e-06 -507.95566 0 1132698 -507.95566 -507.95566 9.1826889e-10 2.0545709e-09 2.3147017e-09 -1.614466e-09 -507.95566 0 Loop time of 2.19184 on 1 procs for 851 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 = -507.952663972 -507.955657089 -507.955657089 Force two-norm initial, final = 0.81863 4.23275e-12 Force max component initial, final = 0.715517 1.82734e-12 Final line search alpha, max atom move = 1 1.82734e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9332 | 1.9332 | 1.9332 | 0.0 | 88.20 Neigh | 0.075674 | 0.075674 | 0.075674 | 0.0 | 3.45 Comm | 0.045879 | 0.045879 | 0.045879 | 0.0 | 2.09 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.05 Other | | 0.1357 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132698 -508.07192 -508.07192 -179.87918 218.5618 157.22572 -915.42506 -508.07192 0 1132700 -508.07211 -508.07211 -154.40379 -225.18118 -223.92332 -14.10688 -508.07211 0 1132800 -508.07483 -508.07483 -37.273721 -55.619011 -56.300503 0.098350727 -508.07483 0 1132900 -508.07488 -508.07488 9.8509191 14.801726 16.680152 -1.9291202 -508.07488 0 1133000 -508.07489 -508.07489 -2.8919282 -3.3927976 -3.6494542 -1.6335329 -508.07489 0 1133100 -508.07489 -508.07489 -0.11132827 -0.16473934 -0.069288433 -0.09995704 -508.07489 0 1133200 -508.07489 -508.07489 -0.024587423 -0.023367809 -0.02227594 -0.028118521 -508.07489 0 1133252 -508.07489 -508.07489 -0.0012613443 0.008527176 0.0063411138 -0.018652323 -508.07489 0 Loop time of 1.90373 on 1 procs for 554 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 = -508.071924402 -508.074885898 -508.074885898 Force two-norm initial, final = 0.78586 2.34227e-05 Force max component initial, final = 0.722679 1.47272e-05 Final line search alpha, max atom move = 1 1.47272e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5044 | 1.5044 | 1.5044 | 0.0 | 79.02 Neigh | 0.24452 | 0.24452 | 0.24452 | 0.0 | 12.84 Comm | 0.039589 | 0.039589 | 0.039589 | 0.0 | 2.08 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.04 Other | | 0.1143 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37242 ave 37242 max 37242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37242 Ave neighs/atom = 321.052 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 : 1133252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133252 -508.17736 -508.17736 -296.27299 -68.159765 149.41768 -970.07688 -508.17736 0 1133300 -508.18045 -508.18045 -10.468828 61.900963 -13.252532 -80.054914 -508.18045 0 1133400 -508.18059 -508.18059 -0.00062739196 -0.12418458 -0.13326507 0.25556748 -508.18059 0 1133500 -508.18059 -508.18059 0.93309541 0.12853675 1.0657903 1.6049592 -508.18059 0 1133600 -508.18059 -508.18059 0.11521183 -0.17266811 0.5098159 0.0084877088 -508.18059 0 1133700 -508.18059 -508.18059 -0.55848002 -1.0791518 -0.36652901 -0.22975926 -508.18059 0 1133800 -508.18059 -508.18059 -0.26788385 -0.16663822 -0.1727112 -0.46430212 -508.18059 0 1133900 -508.18059 -508.18059 0.0073693339 0.014311489 0.010429911 -0.0026333975 -508.18059 0 1134000 -508.18059 -508.18059 -1.5955208e-05 0.0020723747 -0.00090067145 -0.0012195688 -508.18059 0 1134100 -508.18059 -508.18059 1.2396071e-08 1.5197031e-09 3.9181405e-08 -3.5128957e-09 -508.18059 0 1134174 -508.18059 -508.18059 -2.0226901e-09 4.3944056e-09 -5.9504236e-09 -4.5120523e-09 -508.18059 0 Loop time of 2.47086 on 1 procs for 922 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 = -508.177356637 -508.180594627 -508.180594627 Force two-norm initial, final = 0.809639 1.01911e-11 Force max component initial, final = 0.765678 4.69513e-12 Final line search alpha, max atom move = 1 4.69513e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2107 | 2.2107 | 2.2107 | 0.0 | 89.47 Neigh | 0.077141 | 0.077141 | 0.077141 | 0.0 | 3.12 Comm | 0.055866 | 0.055866 | 0.055866 | 0.0 | 2.26 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.04 Other | | 0.1258 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37222 ave 37222 max 37222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37222 Ave neighs/atom = 320.879 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 : 1134174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134174 -508.26789 -508.26789 -336.77084 -333.09905 193.75345 -870.96692 -508.26789 0 1134200 -508.27006 -508.27006 -47.270162 -88.91245 -28.982606 -23.915431 -508.27006 0 1134300 -508.27031 -508.27031 26.351256 23.313806 23.500403 32.23956 -508.27031 0 1134400 -508.27033 -508.27033 -9.2697258 -0.38680782 -3.3027098 -24.11966 -508.27033 0 1134500 -508.27033 -508.27033 1.0757981 2.8212131 3.3451418 -2.9389606 -508.27033 0 1134600 -508.27033 -508.27033 0.013128968 0.026340758 -0.20337847 0.21642462 -508.27033 0 1134700 -508.27033 -508.27033 0.006768711 -0.015047329 0.016289872 0.01906359 -508.27033 0 1134800 -508.27033 -508.27033 -2.6441803e-07 4.3509096e-05 -1.2943996e-05 -3.1358355e-05 -508.27033 0 1134900 -508.27033 -508.27033 -4.9780963e-06 -7.9834002e-06 -2.1708227e-06 -4.780066e-06 -508.27033 0 1135000 -508.27033 -508.27033 2.0267645e-09 -1.5496683e-08 1.1581279e-09 2.0418849e-08 -508.27033 0 1135059 -508.27033 -508.27033 9.4953446e-09 1.4382691e-08 1.3857918e-08 2.4542501e-10 -508.27033 0 Loop time of 2.60227 on 1 procs for 885 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 = -508.267891556 -508.270329935 -508.270329935 Force two-norm initial, final = 0.777463 1.65406e-11 Force max component initial, final = 0.687277 1.13476e-11 Final line search alpha, max atom move = 1 1.13476e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2103 | 2.2103 | 2.2103 | 0.0 | 84.94 Neigh | 0.18528 | 0.18528 | 0.18528 | 0.0 | 7.12 Comm | 0.064211 | 0.064211 | 0.064211 | 0.0 | 2.47 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.04 Other | | 0.1411 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 236 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 : 1135059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135059 -508.33642 -508.33642 -245.16932 -501.37098 305.50642 -539.64341 -508.33642 0 1135100 -508.33726 -508.33726 35.908893 62.660283 7.9572496 37.109147 -508.33726 0 1135200 -508.33731 -508.33731 0.50637703 6.7750543 1.8022509 -7.0581741 -508.33731 0 1135300 -508.33731 -508.33731 1.5109332 1.5147661 -0.61872429 3.6367578 -508.33731 0 1135400 -508.33731 -508.33731 2.8520729 2.2239834 3.3712244 2.9610108 -508.33731 0 1135500 -508.33731 -508.33731 0.00056074501 0.0087690447 0.0059103967 -0.012997206 -508.33731 0 1135600 -508.33731 -508.33731 3.8762726e-05 7.5237876e-05 6.3458355e-05 -2.2408052e-05 -508.33731 0 1135700 -508.33731 -508.33731 -4.3275083e-08 -4.3894557e-08 -4.5153234e-08 -4.0777459e-08 -508.33731 0 1135704 -508.33731 -508.33731 -1.1036022e-09 -1.3134563e-08 -2.2379147e-09 1.2061671e-08 -508.33731 0 Loop time of 1.67344 on 1 procs for 645 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.336419093 -508.33731489 -508.33731489 Force two-norm initial, final = 0.640018 2.90537e-11 Force max component initial, final = 0.425728 1.03624e-11 Final line search alpha, max atom move = 1 1.03624e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4285 | 1.4285 | 1.4285 | 0.0 | 85.36 Neigh | 0.10157 | 0.10157 | 0.10157 | 0.0 | 6.07 Comm | 0.030214 | 0.030214 | 0.030214 | 0.0 | 1.81 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.05 Other | | 0.1122 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135704 -508.37545 -508.37545 -103.55475 -566.76211 398.81993 -142.72209 -508.37545 0 1135800 -508.37562 -508.37562 -1.1324817 7.2730829 0.14779766 -10.818326 -508.37562 0 1135900 -508.37562 -508.37562 0.42170736 -0.26342109 -3.3717489 4.9002921 -508.37562 0 1136000 -508.37562 -508.37562 -0.16485445 -0.23490003 0.017046373 -0.27670971 -508.37562 0 1136100 -508.37562 -508.37562 -0.053353673 0.35744672 -0.38961608 -0.12789166 -508.37562 0 1136200 -508.37562 -508.37562 0.00010156379 -0.00035765975 -0.00072914541 0.0013914965 -508.37562 0 1136300 -508.37562 -508.37562 -1.992475e-05 7.8240638e-06 1.8039956e-05 -8.5638269e-05 -508.37562 0 1136400 -508.37562 -508.37562 1.0538617e-07 -9.2206924e-07 9.0137088e-07 3.3685686e-07 -508.37562 0 1136500 -508.37562 -508.37562 -1.3227786e-09 1.4613524e-08 -5.3687392e-09 -1.3213121e-08 -508.37562 0 1136600 -508.37562 -508.37562 1.3871265e-09 1.8246031e-09 -3.5779065e-10 2.6945672e-09 -508.37562 0 1136622 -508.37562 -508.37562 -3.4441204e-09 -3.0999772e-09 -3.7510758e-09 -3.4813082e-09 -508.37562 0 Loop time of 2.51433 on 1 procs for 918 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 = -508.37545153 -508.375621074 -508.375621074 Force two-norm initial, final = 0.559095 5.09777e-12 Force max component initial, final = 0.447054 2.95792e-12 Final line search alpha, max atom move = 1 2.95792e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2579 | 2.2579 | 2.2579 | 0.0 | 89.80 Neigh | 0.028408 | 0.028408 | 0.028408 | 0.0 | 1.13 Comm | 0.071995 | 0.071995 | 0.071995 | 0.0 | 2.86 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.05 Other | | 0.1545 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136622 -508.38336 -508.38336 34.959235 -540.03784 452.17723 192.73831 -508.38336 0 1136700 -508.38362 -508.38362 1.8809232 0.96767287 -0.32695752 5.0020541 -508.38362 0 1136800 -508.38362 -508.38362 1.0498199 1.3659978 0.59562216 1.1878398 -508.38362 0 1136900 -508.38362 -508.38362 -0.22087289 -0.1416685 -0.28205473 -0.23889545 -508.38362 0 1137000 -508.38362 -508.38362 -0.0018314479 0.00021940621 -0.0010423297 -0.0046714203 -508.38362 0 1137100 -508.38362 -508.38362 3.982694e-06 8.373414e-05 0.00014549235 -0.00021727841 -508.38362 0 1137200 -508.38362 -508.38362 -1.1175044e-07 2.9752089e-07 -3.4177686e-07 -2.9099534e-07 -508.38362 0 1137259 -508.38362 -508.38362 -4.0798363e-10 -7.0980207e-10 1.5498686e-09 -2.0640174e-09 -508.38362 0 Loop time of 2.52985 on 1 procs for 637 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 = -508.383363444 -508.383624216 -508.383624216 Force two-norm initial, final = 0.578925 4.64772e-12 Force max component initial, final = 0.425948 1.6279e-12 Final line search alpha, max atom move = 1 1.6279e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2556 | 2.2556 | 2.2556 | 0.0 | 89.16 Neigh | 0.030671 | 0.030671 | 0.030671 | 0.0 | 1.21 Comm | 0.060759 | 0.060759 | 0.060759 | 0.0 | 2.40 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.03 Other | | 0.1818 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137259 -508.36198 -508.36198 118.69571 -500.46556 472.94503 383.60765 -508.36198 0 1137300 -508.36248 -508.36248 9.2302632 4.6063074 49.356877 -26.272395 -508.36248 0 1137400 -508.36249 -508.36249 -0.53697265 -3.0594445 1.0781961 0.37033045 -508.36249 0 1137500 -508.36249 -508.36249 1.8270589 3.9630744 -0.86236484 2.3804672 -508.36249 0 1137600 -508.36249 -508.36249 -0.86099309 -2.8798751 -0.93071748 1.2276134 -508.36249 0 1137700 -508.36249 -508.36249 0.080065669 0.03460623 0.089325264 0.11626551 -508.36249 0 1137800 -508.36249 -508.36249 -0.00097780564 -0.00087609481 -0.0010551167 -0.0010022054 -508.36249 0 1137900 -508.36249 -508.36249 3.2246403e-06 3.3388935e-06 3.6802291e-06 2.6547983e-06 -508.36249 0 1138000 -508.36249 -508.36249 1.0706645e-07 -2.657413e-07 4.8369217e-07 1.032485e-07 -508.36249 0 1138100 -508.36249 -508.36249 4.8818605e-08 9.5295774e-08 4.5347208e-08 5.812832e-09 -508.36249 0 1138170 -508.36249 -508.36249 -4.9737844e-09 -2.1379498e-09 -6.3206204e-09 -6.462783e-09 -508.36249 0 Loop time of 3.03621 on 1 procs for 911 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 = -508.361984403 -508.362493301 -508.362493301 Force two-norm initial, final = 0.628431 8.92137e-12 Force max component initial, final = 0.394744 5.09729e-12 Final line search alpha, max atom move = 1 5.09729e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.705 | 2.705 | 2.705 | 0.0 | 89.09 Neigh | 0.048096 | 0.048096 | 0.048096 | 0.0 | 1.58 Comm | 0.077511 | 0.077511 | 0.077511 | 0.0 | 2.55 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.04 Other | | 0.2042 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 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 : 1138170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138170 -508.31345 -508.31345 137.93007 -488.65288 468.58255 433.86055 -508.31345 0 1138200 -508.31397 -508.31397 9.8286261 9.1201371 9.5777345 10.788007 -508.31397 0 1138300 -508.31399 -508.31399 -0.3354296 -7.9600002 3.1739725 3.7797389 -508.31399 0 1138400 -508.31399 -508.31399 -0.30190257 -0.51613748 -0.11804497 -0.27152526 -508.31399 0 1138500 -508.31399 -508.31399 -0.011502723 -0.043891492 0.03640304 -0.027019719 -508.31399 0 1138600 -508.31399 -508.31399 -0.00046479309 -0.00043044491 -0.0010604698 9.6535429e-05 -508.31399 0 1138700 -508.31399 -508.31399 -8.4859234e-07 -8.1106848e-07 -8.7175025e-07 -8.6295827e-07 -508.31399 0 1138800 -508.31399 -508.31399 -2.163747e-08 -2.9080094e-08 -2.6630476e-08 -9.2018399e-09 -508.31399 0 1138807 -508.31399 -508.31399 -3.9146589e-09 -2.154188e-09 -1.0870039e-08 1.2802504e-09 -508.31399 0 Loop time of 1.75613 on 1 procs for 637 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 = -508.313451744 -508.313991991 -508.313991991 Force two-norm initial, final = 0.641113 1.02197e-11 Force max component initial, final = 0.385452 8.57313e-12 Final line search alpha, max atom move = 1 8.57313e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5568 | 1.5568 | 1.5568 | 0.0 | 88.65 Neigh | 0.025605 | 0.025605 | 0.025605 | 0.0 | 1.46 Comm | 0.032792 | 0.032792 | 0.032792 | 0.0 | 1.87 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.05 Other | | 0.1399 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 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 : 1138807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138807 -508.24107 -508.24107 146.04487 -459.31671 443.50996 453.94136 -508.24107 0 1138900 -508.24163 -508.24163 -0.26726258 4.8362178 -5.6175054 -0.02050019 -508.24163 0 1139000 -508.24163 -508.24163 -0.60874338 -0.73936664 -0.54737138 -0.53949212 -508.24163 0 1139100 -508.24163 -508.24163 -0.012977673 -0.010565205 -0.014594725 -0.01377309 -508.24163 0 1139200 -508.24163 -508.24163 0.0048929626 0.0035247848 0.0063155906 0.0048385126 -508.24163 0 1139300 -508.24163 -508.24163 1.3679182e-08 3.0059693e-08 3.157671e-08 -2.0598856e-08 -508.24163 0 1139347 -508.24163 -508.24163 1.15213e-09 9.9682188e-10 2.7085532e-09 -2.4898514e-10 -508.24163 0 Loop time of 1.5523 on 1 procs for 540 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 = -508.24107393 -508.24162821 -508.24162821 Force two-norm initial, final = 0.625104 3.60177e-12 Force max component initial, final = 0.362339 2.13644e-12 Final line search alpha, max atom move = 1 2.13644e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3074 | 1.3074 | 1.3074 | 0.0 | 84.22 Neigh | 0.035581 | 0.035581 | 0.035581 | 0.0 | 2.29 Comm | 0.090935 | 0.090935 | 0.090935 | 0.0 | 5.86 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.05 Other | | 0.1175 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37454 ave 37454 max 37454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37454 Ave neighs/atom = 322.879 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 : 1139347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139347 -508.15357 -508.15357 222.87719 -309.93829 402.08327 576.4866 -508.15357 0 1139400 -508.15451 -508.15451 7.919678 6.9044898 7.0889506 9.7655934 -508.15451 0 1139500 -508.15453 -508.15453 -0.82170996 0.0006613271 -5.0472269 2.5814357 -508.15453 0 1139600 -508.15453 -508.15453 -0.10446561 -0.23156948 -0.039204149 -0.042623194 -508.15453 0 1139700 -508.15453 -508.15453 0.00013458172 -0.003790238 -0.00099099278 0.005184976 -508.15453 0 1139800 -508.15453 -508.15453 6.9196262e-05 0.00012722634 4.5994161e-05 3.4368281e-05 -508.15453 0 1139900 -508.15453 -508.15453 -1.1252758e-07 -1.6047605e-07 -6.6595739e-08 -1.1051095e-07 -508.15453 0 1140000 -508.15453 -508.15453 -1.922873e-08 -1.3235433e-08 -5.3331719e-09 -3.9117584e-08 -508.15453 0 1140020 -508.15453 -508.15453 -1.1349974e-08 -8.7855502e-09 -1.275288e-08 -1.2511494e-08 -508.15453 0 Loop time of 1.76987 on 1 procs for 673 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 = -508.153570155 -508.154527296 -508.154527296 Force two-norm initial, final = 0.619739 1.80838e-11 Force max component initial, final = 0.454809 1.00611e-11 Final line search alpha, max atom move = 1 1.00611e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5879 | 1.5879 | 1.5879 | 0.0 | 89.72 Neigh | 0.040405 | 0.040405 | 0.040405 | 0.0 | 2.28 Comm | 0.034235 | 0.034235 | 0.034235 | 0.0 | 1.93 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.05 Other | | 0.1062 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140020 -508.06719 -508.06719 347.95395 -52.436984 347.44807 748.85077 -508.06719 0 1140100 -508.06899 -508.06899 70.680571 3.9095988 60.981854 147.15026 -508.06899 0 1140200 -508.06901 -508.06901 -0.16173249 -0.0051965818 -0.04050084 -0.43950005 -508.06901 0 1140300 -508.06901 -508.06901 -0.15244707 -0.094178586 -0.15386301 -0.20929962 -508.06901 0 1140400 -508.06901 -508.06901 -0.0017437569 -0.016148889 -0.019341848 0.030259467 -508.06901 0 1140476 -508.06901 -508.06901 -4.1675444e-06 4.4309988e-05 -1.133996e-05 -4.5472661e-05 -508.06901 0 Loop time of 1.12824 on 1 procs for 456 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 = -508.067193568 -508.069008018 -508.069008018 Force two-norm initial, final = 0.677265 1.21538e-07 Force max component initial, final = 0.590878 3.5881e-08 Final line search alpha, max atom move = 1 3.5881e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92788 | 0.92788 | 0.92788 | 0.0 | 82.24 Neigh | 0.09269 | 0.09269 | 0.09269 | 0.0 | 8.22 Comm | 0.037907 | 0.037907 | 0.037907 | 0.0 | 3.36 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.05 Other | | 0.06914 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 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 : 1140476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140476 -507.9964 -507.9964 320.66193 25.560051 270.52497 665.90077 -507.9964 0 1140500 -507.99774 -507.99774 -25.552777 23.265231 -63.825513 -36.098048 -507.99774 0 1140600 -507.99791 -507.99791 -9.0381233 -2.4722165 0.21627891 -24.858432 -507.99791 0 1140700 -507.99791 -507.99791 0.33248302 0.87878751 -0.1680707 0.28673225 -507.99791 0 1140800 -507.99791 -507.99791 -0.0052992114 0.037336137 -0.20328659 0.15005282 -507.99791 0 1140900 -507.99791 -507.99791 -0.0064619226 -0.0058239674 -0.0062942908 -0.0072675095 -507.99791 0 1141000 -507.99791 -507.99791 -4.2415174e-06 -7.7626342e-06 -1.878666e-06 -3.083252e-06 -507.99791 0 1141100 -507.99791 -507.99791 -1.3336341e-09 -8.8662202e-09 -3.5901792e-08 4.076711e-08 -507.99791 0 1141200 -507.99791 -507.99791 -3.136189e-09 -4.6258475e-09 3.7004232e-09 -8.4831427e-09 -507.99791 0 1141231 -507.99791 -507.99791 -2.1643171e-10 1.4585405e-09 -8.4130731e-10 -1.2665283e-09 -507.99791 0 Loop time of 2.00957 on 1 procs for 755 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 = -507.996403035 -507.997913547 -507.997913547 Force two-norm initial, final = 0.590622 2.53906e-12 Force max component initial, final = 0.525559 1.15142e-12 Final line search alpha, max atom move = 1 1.15142e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.799 | 1.799 | 1.799 | 0.0 | 89.52 Neigh | 0.060455 | 0.060455 | 0.060455 | 0.0 | 3.01 Comm | 0.032932 | 0.032932 | 0.032932 | 0.0 | 1.64 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.05 Other | | 0.116 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 1141231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141231 -507.94419 -507.94419 218.26057 10.661657 184.83911 459.28093 -507.94419 0 1141300 -507.94491 -507.94491 3.0950392 -2.1743387 4.8469438 6.6125124 -507.94491 0 1141400 -507.94492 -507.94492 -0.13800124 -1.6792124 -0.13607308 1.4012817 -507.94492 0 1141500 -507.94492 -507.94492 -0.8649971 -1.7516018 -0.27012905 -0.5732605 -507.94492 0 1141600 -507.94492 -507.94492 -1.0883225 -1.4034061 -1.1643762 -0.69718535 -507.94492 0 1141700 -507.94492 -507.94492 -0.048078533 -0.060628776 -0.045114609 -0.038492215 -507.94492 0 1141800 -507.94492 -507.94492 4.8166238e-06 -0.00016464494 0.00018613969 -7.0448786e-06 -507.94492 0 1141845 -507.94492 -507.94492 -3.3682093e-07 1.070845e-05 5.9617591e-06 -1.7680672e-05 -507.94492 0 Loop time of 1.82591 on 1 procs for 614 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 = -507.944188748 -507.944923186 -507.944923186 Force two-norm initial, final = 0.406387 1.81623e-08 Force max component initial, final = 0.362574 1.39582e-08 Final line search alpha, max atom move = 1 1.39582e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6382 | 1.6382 | 1.6382 | 0.0 | 89.72 Neigh | 0.042753 | 0.042753 | 0.042753 | 0.0 | 2.34 Comm | 0.027082 | 0.027082 | 0.027082 | 0.0 | 1.48 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.05 Other | | 0.1168 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141845 -507.9105 -507.9105 88.921788 -43.057874 87.635487 222.18775 -507.9105 0 1141900 -507.91067 -507.91067 -4.1509753 -9.4467616 4.0136869 -7.0198512 -507.91067 0 1142000 -507.91067 -507.91067 -1.9357032 -0.87026118 -1.5250667 -3.4117818 -507.91067 0 1142100 -507.91067 -507.91067 0.74988453 1.4271757 0.37252462 0.44995327 -507.91067 0 1142200 -507.91067 -507.91067 0.046000635 0.050028967 0.026464529 0.061508409 -507.91067 0 1142300 -507.91067 -507.91067 0.00038706658 0.0014305501 -0.00049861911 0.00022926871 -507.91067 0 1142400 -507.91067 -507.91067 2.3996881e-05 2.2153987e-05 2.3326654e-05 2.6510002e-05 -507.91067 0 1142500 -507.91067 -507.91067 2.1925012e-08 5.3303152e-09 1.4470517e-08 4.5974205e-08 -507.91067 0 1142600 -507.91067 -507.91067 -1.3406895e-08 -2.3019474e-09 -1.9230612e-08 -1.8688126e-08 -507.91067 0 1142634 -507.91067 -507.91067 -1.3797332e-09 -7.6457449e-10 -1.8253479e-09 -1.5492773e-09 -507.91067 0 Loop time of 2.20737 on 1 procs for 789 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 = -507.910500504 -507.910674576 -507.910674576 Force two-norm initial, final = 0.198441 2.65745e-12 Force max component initial, final = 0.175435 1.44134e-12 Final line search alpha, max atom move = 1 1.44134e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.016 | 2.016 | 2.016 | 0.0 | 91.33 Neigh | 0.029155 | 0.029155 | 0.029155 | 0.0 | 1.32 Comm | 0.036129 | 0.036129 | 0.036129 | 0.0 | 1.64 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.05 Other | | 0.1249 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37418 ave 37418 max 37418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37418 Ave neighs/atom = 322.569 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142634 -507.89506 -507.89506 -29.455303 -61.065425 -20.003397 -7.2970879 -507.89506 0 1142700 -507.89508 -507.89508 -0.21160316 -0.43243155 -0.72172339 0.51934545 -507.89508 0 1142800 -507.89508 -507.89508 -0.048866966 0.27466474 0.010752807 -0.43201845 -507.89508 0 1142900 -507.89508 -507.89508 0.069233411 0.07010858 0.089498807 0.048092844 -507.89508 0 1143000 -507.89508 -507.89508 5.3805627e-05 0.0028278123 -0.00084852232 -0.0018178731 -507.89508 0 1143100 -507.89508 -507.89508 -2.2854438e-06 3.0286853e-05 2.9990397e-05 -6.7133582e-05 -507.89508 0 1143200 -507.89508 -507.89508 1.5578452e-09 1.1729446e-08 -6.1221569e-09 -9.3375362e-10 -507.89508 0 1143300 -507.89508 -507.89508 2.9209432e-09 5.3747419e-09 5.9870487e-09 -2.5989611e-09 -507.89508 0 1143348 -507.89508 -507.89508 7.5400492e-11 -4.8112054e-10 2.8163384e-09 -2.1090164e-09 -507.89508 0 Loop time of 2.05944 on 1 procs for 714 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 = -507.89505985 -507.895081875 -507.895081875 Force two-norm initial, final = 0.0550469 3.17004e-12 Force max component initial, final = 0.0482198 2.22384e-12 Final line search alpha, max atom move = 1 2.22384e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8482 | 1.8482 | 1.8482 | 0.0 | 89.74 Neigh | 0.0083451 | 0.0083451 | 0.0083451 | 0.0 | 0.41 Comm | 0.030308 | 0.030308 | 0.030308 | 0.0 | 1.47 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.04 Other | | 0.1716 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143348 -507.89898 -507.89898 -139.52659 -79.208297 -121.91103 -217.46044 -507.89898 0 1143400 -507.89926 -507.89926 0.39527537 5.300561 -2.0473011 -2.0674337 -507.89926 0 1143500 -507.89927 -507.89927 -0.38362916 -1.8421433 -0.10850986 0.79976572 -507.89927 0 1143600 -507.89927 -507.89927 -0.11453843 0.29483287 -0.45877997 -0.1796682 -507.89927 0 1143700 -507.89927 -507.89927 0.081458624 0.07210744 0.10202988 0.070238557 -507.89927 0 1143800 -507.89927 -507.89927 1.5978192e-07 2.309047e-06 8.8368699e-07 -2.7133882e-06 -507.89927 0 1143900 -507.89927 -507.89927 -1.6083692e-09 5.8080204e-10 -7.2125235e-09 1.806614e-09 -507.89927 0 1144000 -507.89927 -507.89927 5.9742438e-09 5.4206211e-09 9.117955e-09 3.3841554e-09 -507.89927 0 1144032 -507.89927 -507.89927 7.1019596e-09 1.1506851e-08 3.2618697e-09 6.5371582e-09 -507.89927 0 Loop time of 1.99215 on 1 procs for 684 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 = -507.898976988 -507.899269407 -507.899269407 Force two-norm initial, final = 0.219186 1.09833e-11 Force max component initial, final = 0.171712 9.08527e-12 Final line search alpha, max atom move = 1 9.08527e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8098 | 1.8098 | 1.8098 | 0.0 | 90.85 Neigh | 0.0509 | 0.0509 | 0.0509 | 0.0 | 2.56 Comm | 0.028765 | 0.028765 | 0.028765 | 0.0 | 1.44 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.04 Other | | 0.1017 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144032 -507.92393 -507.92393 -219.20087 -64.125044 -207.94586 -385.5317 -507.92393 0 1144100 -507.9248 -507.9248 -24.140123 -20.50012 -13.895182 -38.025068 -507.9248 0 1144200 -507.92481 -507.92481 -0.80940845 0.5367146 0.0041102025 -2.9690502 -507.92481 0 1144300 -507.92481 -507.92481 -0.92860053 -0.49139155 -0.65897473 -1.6354353 -507.92481 0 1144400 -507.92481 -507.92481 -0.2172947 -0.13158784 -0.13359464 -0.38670163 -507.92481 0 1144500 -507.92481 -507.92481 0.00093134477 0.0031378805 -0.00096685665 0.00062301047 -507.92481 0 1144600 -507.92481 -507.92481 -8.4867573e-07 -4.6984922e-06 4.3362688e-06 -2.1838038e-06 -507.92481 0 1144700 -507.92481 -507.92481 2.9949824e-08 3.2682575e-08 3.4223429e-08 2.2943468e-08 -507.92481 0 1144796 -507.92481 -507.92481 -1.4398062e-09 -1.7906667e-10 7.2772516e-09 -1.1417604e-08 -507.92481 0 Loop time of 1.7389 on 1 procs for 764 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.923933465 -507.924805942 -507.924805942 Force two-norm initial, final = 0.371311 1.0752e-11 Force max component initial, final = 0.304386 9.01395e-12 Final line search alpha, max atom move = 1 9.01395e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5595 | 1.5595 | 1.5595 | 0.0 | 89.68 Neigh | 0.037939 | 0.037939 | 0.037939 | 0.0 | 2.18 Comm | 0.034914 | 0.034914 | 0.034914 | 0.0 | 2.01 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.05 Other | | 0.1054 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144796 -507.96975 -507.96975 -262.83855 -1.976614 -289.55637 -496.98268 -507.96975 0 1144800 -507.97056 -507.97056 -664.22891 -969.09508 -206.97953 -816.61211 -507.97056 0 1144900 -507.97122 -507.97122 3.4000192 2.1251239 4.6791498 3.395784 -507.97122 0 1145000 -507.97123 -507.97123 -0.038647795 0.91126948 -0.48141126 -0.5458016 -507.97123 0 1145100 -507.97123 -507.97123 -0.020764889 0.30954293 -0.25126603 -0.12057157 -507.97123 0 1145136 -507.97123 -507.97123 0.05293256 0.030661265 -0.04010674 0.16824316 -507.97123 0 Loop time of 1.08724 on 1 procs for 340 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 = -507.96974622 -507.971226662 -507.971226662 Force two-norm initial, final = 0.48319 0.000164495 Force max component initial, final = 0.392297 0.000132797 Final line search alpha, max atom move = 1 0.000132797 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95089 | 0.95089 | 0.95089 | 0.0 | 87.46 Neigh | 0.024462 | 0.024462 | 0.024462 | 0.0 | 2.25 Comm | 0.015718 | 0.015718 | 0.015718 | 0.0 | 1.45 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.04 Other | | 0.09566 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145136 -508.03104 -508.03104 -169.87906 241.31841 -358.02867 -392.92691 -508.03104 0 1145200 -508.03208 -508.03208 -17.169496 -18.867206 -3.8683428 -28.772941 -508.03208 0 1145300 -508.0321 -508.0321 0.32303546 0.72833384 -0.3077852 0.54855773 -508.0321 0 1145400 -508.0321 -508.0321 0.027519837 -0.20713653 0.0044821995 0.28521384 -508.0321 0 1145500 -508.0321 -508.0321 -0.0014536861 0.0025118563 -0.0027253123 -0.0041476023 -508.0321 0 1145600 -508.0321 -508.0321 -4.0933084e-06 -4.0799603e-06 -4.2013947e-06 -3.9985702e-06 -508.0321 0 1145700 -508.0321 -508.0321 -3.2873856e-08 -5.1750034e-08 -1.6919994e-08 -2.9951539e-08 -508.0321 0 1145714 -508.0321 -508.0321 -1.0081434e-08 -5.5376826e-08 2.6434466e-08 -1.3019404e-09 -508.0321 0 Loop time of 1.64523 on 1 procs for 578 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 = -508.031042454 -508.032099457 -508.032099457 Force two-norm initial, final = 0.483795 5.01296e-11 Force max component initial, final = 0.310081 4.36884e-11 Final line search alpha, max atom move = 1 4.36884e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4917 | 1.4917 | 1.4917 | 0.0 | 90.67 Neigh | 0.025004 | 0.025004 | 0.025004 | 0.0 | 1.52 Comm | 0.028046 | 0.028046 | 0.028046 | 0.0 | 1.70 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.04 Other | | 0.0996 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145714 -508.09169 -508.09169 -5.671509 547.5301 -410.61229 -153.93233 -508.09169 0 1145800 -508.09206 -508.09206 -2.8057146 -3.0619146 0.4377157 -5.792945 -508.09206 0 1145900 -508.09206 -508.09206 -1.3138545 1.3308134 -1.5135579 -3.758819 -508.09206 0 1146000 -508.09206 -508.09206 -1.6824038 -1.3219082 -0.64491705 -3.0803861 -508.09206 0 1146100 -508.09206 -508.09206 0.19409944 0.14259992 0.11546415 0.32423424 -508.09206 0 1146200 -508.09206 -508.09206 -0.0023789053 -0.0085589719 -0.0034632539 0.0048855101 -508.09206 0 1146300 -508.09206 -508.09206 -3.5253333e-05 -0.00024377952 -0.00015328443 0.00029130395 -508.09206 0 1146400 -508.09206 -508.09206 -7.0715244e-07 -3.0284959e-06 -1.5285755e-05 1.6192793e-05 -508.09206 0 1146500 -508.09206 -508.09206 -2.8983061e-08 -4.1315617e-08 -1.2245239e-07 7.6818824e-08 -508.09206 0 1146600 -508.09206 -508.09206 -5.8429085e-09 -7.7042417e-09 -7.8175997e-09 -2.0068842e-09 -508.09206 0 1146602 -508.09206 -508.09206 1.7902222e-08 1.3419277e-08 1.4995838e-08 2.5291551e-08 -508.09206 0 Loop time of 2.51493 on 1 procs for 888 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.091693347 -508.092064313 -508.092064313 Force two-norm initial, final = 0.56008 2.6672e-11 Force max component initial, final = 0.432018 1.99567e-11 Final line search alpha, max atom move = 1 1.99567e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2827 | 2.2827 | 2.2827 | 0.0 | 90.76 Neigh | 0.010904 | 0.010904 | 0.010904 | 0.0 | 0.43 Comm | 0.042597 | 0.042597 | 0.042597 | 0.0 | 1.69 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.05 Other | | 0.1773 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146602 -508.13876 -508.13876 25.271135 645.37213 -450.61624 -118.94248 -508.13876 0 1146700 -508.13906 -508.13906 3.2707352 2.5267452 6.9417852 0.34367533 -508.13906 0 1146800 -508.13906 -508.13906 0.05451574 0.12562353 0.18668421 -0.14876051 -508.13906 0 1146900 -508.13906 -508.13906 0.031137236 0.06978816 0.021080237 0.0025433123 -508.13906 0 1147000 -508.13906 -508.13906 -0.0020473168 -0.0034424389 -0.00086445571 -0.0018350557 -508.13906 0 1147068 -508.13906 -508.13906 -9.4494707e-07 -4.2312047e-07 -1.1695036e-06 -1.2422172e-06 -508.13906 0 Loop time of 1.33136 on 1 procs for 466 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 = -508.138763204 -508.139056579 -508.139056579 Force two-norm initial, final = 0.631494 1.44345e-09 Force max component initial, final = 0.509205 9.80181e-10 Final line search alpha, max atom move = 1 9.80181e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1676 | 1.1676 | 1.1676 | 0.0 | 87.70 Neigh | 0.065144 | 0.065144 | 0.065144 | 0.0 | 4.89 Comm | 0.024173 | 0.024173 | 0.024173 | 0.0 | 1.82 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.05 Other | | 0.07374 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147068 -508.16744 -508.16744 -20.985099 617.9764 -472.4922 -208.4395 -508.16744 0 1147100 -508.16781 -508.16781 39.958376 70.190947 22.938197 26.745983 -508.16781 0 1147200 -508.16783 -508.16783 -2.2565788 -2.6054355 -3.0410599 -1.1232409 -508.16783 0 1147300 -508.16783 -508.16783 1.7760249 1.0226176 0.10707967 4.1983774 -508.16783 0 1147400 -508.16783 -508.16783 -0.5516385 -0.088807609 -0.33513637 -1.2309715 -508.16783 0 1147500 -508.16783 -508.16783 0.0078412668 -0.062787598 0.076261373 0.010050026 -508.16783 0 1147600 -508.16783 -508.16783 0.00036236995 0.00019884886 0.00060699811 0.00028126288 -508.16783 0 1147700 -508.16783 -508.16783 6.6974149e-07 4.4256802e-07 1.1518056e-06 4.1485083e-07 -508.16783 0 1147745 -508.16783 -508.16783 -1.3997438e-08 -9.4299467e-09 -1.5359856e-08 -1.7202512e-08 -508.16783 0 Loop time of 1.9371 on 1 procs for 677 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 = -508.167437283 -508.167827315 -508.167827315 Force two-norm initial, final = 0.639444 1.01481e-10 Force max component initial, final = 0.487586 2.50545e-11 Final line search alpha, max atom move = 1 2.50545e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.715 | 1.715 | 1.715 | 0.0 | 88.53 Neigh | 0.063065 | 0.063065 | 0.063065 | 0.0 | 3.26 Comm | 0.034998 | 0.034998 | 0.034998 | 0.0 | 1.81 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.05 Other | | 0.1229 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37278 ave 37278 max 37278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37278 Ave neighs/atom = 321.362 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 : 1147745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147745 -508.17611 -508.17611 -53.073063 564.92319 -472.68026 -251.46212 -508.17611 0 1147800 -508.1765 -508.1765 0.48643254 -0.31266151 -0.30676812 2.0787272 -508.1765 0 1147900 -508.17651 -508.17651 0.13006171 1.9198512 -0.80332045 -0.72634565 -508.17651 0 1148000 -508.17651 -508.17651 0.088572758 0.30313486 -0.55304752 0.51563094 -508.17651 0 1148100 -508.17651 -508.17651 0.121588 0.12683953 0.11223156 0.12569291 -508.17651 0 1148200 -508.17651 -508.17651 0.00077651483 -0.0047499853 0.0014388703 0.0056406595 -508.17651 0 1148300 -508.17651 -508.17651 4.4790544e-06 2.2547083e-05 6.0334754e-06 -1.5143396e-05 -508.17651 0 1148400 -508.17651 -508.17651 8.083019e-07 8.4426608e-06 -9.6396042e-06 3.6218491e-06 -508.17651 0 1148500 -508.17651 -508.17651 -2.2750351e-08 -3.2964951e-08 -1.1283074e-08 -2.4003029e-08 -508.17651 0 1148539 -508.17651 -508.17651 1.1129313e-08 1.0796948e-08 9.0763086e-09 1.3514684e-08 -508.17651 0 Loop time of 1.95586 on 1 procs for 794 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 = -508.176112816 -508.176512217 -508.176512217 Force two-norm initial, final = 0.617672 1.80212e-11 Force max component initial, final = 0.445706 1.06632e-11 Final line search alpha, max atom move = 1 1.06632e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7894 | 1.7894 | 1.7894 | 0.0 | 91.49 Neigh | 0.03343 | 0.03343 | 0.03343 | 0.0 | 1.71 Comm | 0.0339 | 0.0339 | 0.0339 | 0.0 | 1.73 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.05 Other | | 0.09798 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148539 -508.16346 -508.16346 -31.349471 517.49516 -450.734 -160.80957 -508.16346 0 1148600 -508.16364 -508.16364 -2.8510428 5.0923325 3.5694716 -17.214933 -508.16364 0 1148700 -508.16364 -508.16364 0.41978423 2.9348419 0.77713063 -2.4526199 -508.16364 0 1148800 -508.16364 -508.16364 -2.8619969 -3.8103972 -3.3158257 -1.4597677 -508.16364 0 1148900 -508.16365 -508.16365 -2.5630577 -3.5120968 -1.7112761 -2.4658002 -508.16365 0 1149000 -508.16365 -508.16365 -0.00038746169 0.017571767 -0.004641113 -0.014093039 -508.16365 0 1149100 -508.16365 -508.16365 0.0025463803 0.0037403926 -0.00069885763 0.004597606 -508.16365 0 1149200 -508.16365 -508.16365 5.4355281e-05 4.7639576e-05 7.5839559e-05 3.9586707e-05 -508.16365 0 1149300 -508.16365 -508.16365 -9.8915907e-08 9.9211758e-07 -5.7250891e-07 -7.1635639e-07 -508.16365 0 1149400 -508.16365 -508.16365 4.9021474e-09 3.6157259e-09 3.6250317e-11 1.1054466e-08 -508.16365 0 1149448 -508.16365 -508.16365 1.4216421e-09 1.5101631e-09 3.2167028e-09 -4.6193966e-10 -508.16365 0 Loop time of 2.05947 on 1 procs for 909 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 = -508.163463899 -508.163645355 -508.163645355 Force two-norm initial, final = 0.556911 3.16349e-12 Force max component initial, final = 0.408256 2.53816e-12 Final line search alpha, max atom move = 1 2.53816e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7799 | 1.7799 | 1.7799 | 0.0 | 86.42 Neigh | 0.069408 | 0.069408 | 0.069408 | 0.0 | 3.37 Comm | 0.05017 | 0.05017 | 0.05017 | 0.0 | 2.44 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.05 Other | | 0.1588 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37106 ave 37106 max 37106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37106 Ave neighs/atom = 319.879 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149448 -508.12786 -508.12786 31.736124 433.02107 -399.95568 62.142983 -508.12786 0 1149500 -508.12805 -508.12805 -0.11353216 -1.8190182 -2.1435004 3.6219222 -508.12805 0 1149600 -508.12805 -508.12805 -1.0199971 1.0854027 -3.4833044 -0.66208947 -508.12805 0 1149700 -508.12805 -508.12805 0.68587542 1.9722293 0.016050579 0.06934641 -508.12805 0 1149800 -508.12805 -508.12805 0.10864503 0.025179141 0.15767427 0.14308167 -508.12805 0 1149900 -508.12805 -508.12805 0.022825319 0.033159211 0.019001853 0.016314894 -508.12805 0 1150000 -508.12805 -508.12805 -5.8968682e-05 -9.9627281e-05 -5.9146336e-05 -1.8132428e-05 -508.12805 0 1150100 -508.12805 -508.12805 1.6708156e-07 -3.6573356e-07 1.8272621e-06 -9.6028385e-07 -508.12805 0 1150200 -508.12805 -508.12805 -6.854262e-10 -4.6618462e-09 2.48271e-08 -2.2221532e-08 -508.12805 0 1150300 -508.12805 -508.12805 -2.9550659e-08 -4.2255227e-08 -1.2502238e-08 -3.3894513e-08 -508.12805 0 1150400 -508.12805 -508.12805 -3.0265909e-08 -4.6641414e-08 -4.1554471e-08 -2.6018427e-09 -508.12805 0 1150500 -508.12805 -508.12805 -3.0299222e-09 -2.6475244e-09 -4.3951503e-09 -2.0470918e-09 -508.12805 0 1150501 -508.12805 -508.12805 2.9636536e-11 1.0545042e-10 -7.0009198e-10 6.8355117e-10 -508.12805 0 Loop time of 2.4204 on 1 procs for 1053 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 = -508.127860595 -508.128054105 -508.128054105 Force two-norm initial, final = 0.470801 1.79052e-12 Force max component initial, final = 0.341599 5.5242e-13 Final line search alpha, max atom move = 1 5.5242e-13 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1979 | 2.1979 | 2.1979 | 0.0 | 90.81 Neigh | 0.011909 | 0.011909 | 0.011909 | 0.0 | 0.49 Comm | 0.054446 | 0.054446 | 0.054446 | 0.0 | 2.25 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.01 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.05 Other | | 0.1546 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37118 ave 37118 max 37118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37118 Ave neighs/atom = 319.983 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150501 -508.07009 -508.07009 114.52083 283.50338 -311.35363 371.41275 -508.07009 0 1150600 -508.07118 -508.07118 -0.29280596 4.0219121 -4.7410492 -0.15928085 -508.07118 0 1150700 -508.07119 -508.07119 1.4850686 1.6884255 1.3622728 1.4045075 -508.07119 0 1150800 -508.07119 -508.07119 0.27180734 0.24877223 0.21125459 0.35539519 -508.07119 0 1150900 -508.07119 -508.07119 -0.017242558 -0.067868838 0.022081539 -0.0059403762 -508.07119 0 1151000 -508.07119 -508.07119 -1.2789225e-07 -4.1138895e-06 2.8954766e-06 8.3473613e-07 -508.07119 0 1151100 -508.07119 -508.07119 -1.9242318e-08 1.975029e-07 -2.1591318e-07 -3.9316667e-08 -508.07119 0 1151200 -508.07119 -508.07119 -1.4916711e-09 -1.5261493e-09 -3.4551821e-09 5.0631823e-10 -508.07119 0 1151288 -508.07119 -508.07119 5.5779498e-10 -3.2112947e-09 -6.3139554e-10 5.5160752e-09 -508.07119 0 Loop time of 2.03799 on 1 procs for 787 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 = -508.070093265 -508.071185963 -508.071185963 Force two-norm initial, final = 0.464998 5.17433e-12 Force max component initial, final = 0.293009 4.35151e-12 Final line search alpha, max atom move = 1 4.35151e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8407 | 1.8407 | 1.8407 | 0.0 | 90.32 Neigh | 0.032252 | 0.032252 | 0.032252 | 0.0 | 1.58 Comm | 0.049109 | 0.049109 | 0.049109 | 0.0 | 2.41 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.05 Other | | 0.1147 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37118 ave 37118 max 37118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37118 Ave neighs/atom = 319.983 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151288 -507.99509 -507.99509 179.873 97.778363 -217.12781 658.96845 -507.99509 0 1151300 -507.99712 -507.99712 181.49531 313.44677 -24.441431 255.48059 -507.99712 0 1151400 -507.99763 -507.99763 -11.054575 -17.988333 -7.4405829 -7.7348082 -507.99763 0 1151500 -507.99763 -507.99763 0.44594963 0.017935894 0.74859039 0.57132261 -507.99763 0 1151600 -507.99763 -507.99763 0.012223125 0.024403999 -0.009724707 0.021990084 -507.99763 0 1151700 -507.99763 -507.99763 0.00027576823 0.0033835088 0.0036284878 -0.0061846919 -507.99763 0 1151800 -507.99763 -507.99763 -8.2613887e-05 -8.598712e-05 -8.3668421e-05 -7.8186119e-05 -507.99763 0 1151900 -507.99763 -507.99763 4.8041377e-07 8.2781893e-07 5.4092718e-07 7.24952e-08 -507.99763 0 1152000 -507.99763 -507.99763 -6.4607548e-09 -4.9481814e-08 6.9076756e-08 -3.8977207e-08 -507.99763 0 1152014 -507.99763 -507.99763 3.3803222e-09 6.7413302e-09 5.1918225e-09 -1.792186e-09 -507.99763 0 Loop time of 1.85085 on 1 procs for 726 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 = -507.995093311 -507.997628146 -507.997628146 Force two-norm initial, final = 0.591923 1.00935e-11 Force max component initial, final = 0.519943 5.3204e-12 Final line search alpha, max atom move = 1 5.3204e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.641 | 1.641 | 1.641 | 0.0 | 88.66 Neigh | 0.043758 | 0.043758 | 0.043758 | 0.0 | 2.36 Comm | 0.042757 | 0.042757 | 0.042757 | 0.0 | 2.31 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.05 Other | | 0.1223 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37130 ave 37130 max 37130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37130 Ave neighs/atom = 320.086 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152014 -507.90757 -507.90757 147.57326 -123.98608 -192.24255 758.94842 -507.90757 0 1152100 -507.91044 -507.91044 -10.744624 -15.194421 -9.8187688 -7.2206832 -507.91044 0 1152200 -507.91044 -507.91044 -1.1769982 -3.237624 0.4936889 -0.78705948 -507.91044 0 1152300 -507.91044 -507.91044 -0.06257566 -0.038989976 -0.10998972 -0.038747288 -507.91044 0 1152400 -507.91044 -507.91044 -0.00027037865 0.00038958286 0.00058646923 -0.001787188 -507.91044 0 1152459 -507.91044 -507.91044 0.00012006245 0.00039726541 0.00071083802 -0.00074791609 -507.91044 0 Loop time of 1.29282 on 1 procs for 445 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 = -507.907565492 -507.91044218 -507.91044218 Force two-norm initial, final = 0.665746 8.75956e-07 Force max component initial, final = 0.598978 5.90199e-07 Final line search alpha, max atom move = 1 5.90199e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1647 | 1.1647 | 1.1647 | 0.0 | 90.09 Neigh | 0.039067 | 0.039067 | 0.039067 | 0.0 | 3.02 Comm | 0.020182 | 0.020182 | 0.020182 | 0.0 | 1.56 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.04 Other | | 0.06825 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37150 ave 37150 max 37150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37150 Ave neighs/atom = 320.259 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152459 -507.80709 -507.80709 97.045318 -305.71271 -181.31562 778.16429 -507.80709 0 1152500 -507.80975 -507.80975 -7.2343774 -6.5320247 0.45137432 -15.622482 -507.80975 0 1152600 -507.80985 -507.80985 -1.9968551 -1.9175471 -0.68345577 -3.3895624 -507.80985 0 1152700 -507.80985 -507.80985 -0.38669523 -1.4045239 0.88142565 -0.63698742 -507.80985 0 1152800 -507.80985 -507.80985 0.32626608 0.93608235 0.24058249 -0.1978666 -507.80985 0 1152900 -507.80985 -507.80985 -0.088236281 -0.2333777 0.19018459 -0.22151573 -507.80985 0 1153000 -507.80985 -507.80985 -0.085403462 0.01154648 -0.22707112 -0.04068575 -507.80985 0 1153072 -507.80985 -507.80985 -0.018205781 0.0730181 -0.10320692 -0.024428521 -507.80985 0 Loop time of 2.18868 on 1 procs for 613 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 = -507.807091047 -507.809847485 -507.809847485 Force two-norm initial, final = 0.71148 0.00010474 Force max component initial, final = 0.614283 8.14868e-05 Final line search alpha, max atom move = 1 8.14868e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9247 | 1.9247 | 1.9247 | 0.0 | 87.94 Neigh | 0.039635 | 0.039635 | 0.039635 | 0.0 | 1.81 Comm | 0.059692 | 0.059692 | 0.059692 | 0.0 | 2.73 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.03 Other | | 0.1637 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37298 ave 37298 max 37298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37298 Ave neighs/atom = 321.534 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153072 -507.69535 -507.69535 102.03884 -398.5293 -138.8862 843.53203 -507.69535 0 1153100 -507.69825 -507.69825 4.7337594 -154.04256 113.67407 54.56977 -507.69825 0 1153200 -507.69857 -507.69857 -4.2605275 -2.4978633 -7.8996726 -2.3840465 -507.69857 0 1153300 -507.69857 -507.69857 -0.0021390894 0.16000684 0.22503302 -0.39145713 -507.69857 0 1153400 -507.69857 -507.69857 0.070917667 0.06281806 0.11038196 0.039552981 -507.69857 0 1153500 -507.69857 -507.69857 0.020805142 0.0013577462 0.0062880011 0.054769679 -507.69857 0 1153600 -507.69857 -507.69857 8.7921164e-05 0.00012960902 0.00012040351 1.3750959e-05 -507.69857 0 1153671 -507.69857 -507.69857 -7.2305196e-06 -8.9741611e-06 -6.6178725e-06 -6.0995254e-06 -507.69857 0 Loop time of 2.20302 on 1 procs for 599 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 = -507.695348236 -507.698571719 -507.698571719 Force two-norm initial, final = 0.781923 1.31758e-08 Force max component initial, final = 0.666013 7.08851e-09 Final line search alpha, max atom move = 1 7.08851e-09 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9141 | 1.9141 | 1.9141 | 0.0 | 86.89 Neigh | 0.070318 | 0.070318 | 0.070318 | 0.0 | 3.19 Comm | 0.044027 | 0.044027 | 0.044027 | 0.0 | 2.00 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.04 Other | | 0.1736 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153671 -507.58044 -507.58044 151.59891 -433.91935 -87.037218 975.7533 -507.58044 0 1153700 -507.58469 -507.58469 31.619853 100.80234 34.518647 -40.461426 -507.58469 0 1153800 -507.58507 -507.58507 7.7088236 11.661269 14.720433 -3.2552311 -507.58507 0 1153900 -507.58507 -507.58507 -0.29727398 -2.4070622 -0.94197297 2.4572132 -507.58507 0 1154000 -507.58507 -507.58507 -0.64425724 -1.0215725 1.5647813 -2.4759805 -507.58507 0 1154100 -507.58507 -507.58507 -0.10577434 -0.13552096 -0.0060604019 -0.17574167 -507.58507 0 1154200 -507.58507 -507.58507 -0.014923686 -0.017039078 -0.017468306 -0.010263673 -507.58507 0 1154300 -507.58507 -507.58507 -0.0013545168 -0.0040182601 0.00048765821 -0.00053294854 -507.58507 0 1154400 -507.58507 -507.58507 -8.8433712e-07 -1.3737898e-06 -1.6069653e-06 3.2774374e-07 -507.58507 0 1154500 -507.58507 -507.58507 -2.1226521e-09 4.2871685e-08 -1.1841716e-09 -4.805547e-08 -507.58507 0 1154571 -507.58507 -507.58507 3.3063525e-09 2.0021994e-09 5.51717e-09 2.3996881e-09 -507.58507 0 Loop time of 2.04423 on 1 procs for 900 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 = -507.580435263 -507.585071347 -507.585071347 Force two-norm initial, final = 0.890819 5.26103e-12 Force max component initial, final = 0.770584 4.35814e-12 Final line search alpha, max atom move = 1 4.35814e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.768 | 1.768 | 1.768 | 0.0 | 86.49 Neigh | 0.092896 | 0.092896 | 0.092896 | 0.0 | 4.54 Comm | 0.055002 | 0.055002 | 0.055002 | 0.0 | 2.69 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.05 Other | | 0.1271 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154571 -507.62075 -507.62075 -15.634289 -64.857942 279.50032 -261.54524 -507.62075 0 1154600 -507.62103 -507.62103 -12.414224 23.498331 -53.260197 -7.4808058 -507.62103 0 1154700 -507.62105 -507.62105 0.26174007 -0.35013754 1.0858129 0.049544856 -507.62105 0 1154800 -507.62105 -507.62105 0.025999791 -0.030756678 0.024018808 0.084737242 -507.62105 0 1154900 -507.62105 -507.62105 0.022252394 0.043605924 0.020011469 0.0031397893 -507.62105 0 1155000 -507.62105 -507.62105 3.1174786e-07 6.2170277e-07 4.4385931e-07 -1.3031851e-07 -507.62105 0 1155100 -507.62105 -507.62105 9.2695599e-08 1.0161668e-07 7.8404039e-08 9.8066076e-08 -507.62105 0 1155198 -507.62105 -507.62105 -6.1006376e-09 5.8601714e-10 -4.6857589e-09 -1.4202171e-08 -507.62105 0 Loop time of 1.52939 on 1 procs for 627 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 = -507.620749877 -507.621052883 -507.621052883 Force two-norm initial, final = 0.313686 1.23205e-11 Force max component initial, final = 0.220804 1.12202e-11 Final line search alpha, max atom move = 1 1.12202e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.378 | 1.378 | 1.378 | 0.0 | 90.10 Neigh | 0.016151 | 0.016151 | 0.016151 | 0.0 | 1.06 Comm | 0.038966 | 0.038966 | 0.038966 | 0.0 | 2.55 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.04 Other | | 0.09548 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 1155198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155198 -507.51216 -507.51216 112.98773 -503.03462 -87.435156 929.43296 -507.51216 0 1155200 -507.51243 -507.51243 304.26984 437.88606 331.68468 143.23879 -507.51243 0 1155300 -507.51651 -507.51651 -18.116867 -17.944217 -25.900061 -10.506323 -507.51651 0 1155400 -507.51652 -507.51652 0.17664122 1.6674001 -1.7140761 0.57659973 -507.51652 0 1155500 -507.51652 -507.51652 3.2666333 3.5694924 3.7325985 2.497809 -507.51652 0 1155600 -507.51652 -507.51652 0.16437566 0.14817697 -0.27208079 0.6170308 -507.51652 0 1155700 -507.51652 -507.51652 0.10034958 0.24906486 -0.15655252 0.2085364 -507.51652 0 1155800 -507.51652 -507.51652 -0.015384158 -0.037610213 0.048487649 -0.057029909 -507.51652 0 1155900 -507.51652 -507.51652 -0.024525505 0.0027290472 -0.014422741 -0.061882822 -507.51652 0 1155932 -507.51652 -507.51652 -0.005728335 0.087325899 -0.063905127 -0.040605777 -507.51652 0 Loop time of 1.9503 on 1 procs for 734 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 = -507.512155159 -507.516516781 -507.516516781 Force two-norm initial, final = 0.880821 9.16682e-05 Force max component initial, final = 0.734194 6.90165e-05 Final line search alpha, max atom move = 1 6.90165e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7669 | 1.7669 | 1.7669 | 0.0 | 90.60 Neigh | 0.035892 | 0.035892 | 0.035892 | 0.0 | 1.84 Comm | 0.032808 | 0.032808 | 0.032808 | 0.0 | 1.68 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.05 Other | | 0.1136 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155932 -507.41695 -507.41695 11.547628 -596.89601 -127.42875 758.96764 -507.41695 0 1156000 -507.42013 -507.42013 -2.2995055 -2.7410655 -2.7452702 -1.4121807 -507.42013 0 1156100 -507.42016 -507.42016 0.13896433 3.5766207 -1.0784391 -2.0812887 -507.42016 0 1156200 -507.42016 -507.42016 -0.33247686 -0.20025016 -0.48649349 -0.31068693 -507.42016 0 1156300 -507.42016 -507.42016 -0.090012801 -0.085750882 -0.10532611 -0.078961413 -507.42016 0 1156400 -507.42016 -507.42016 -0.00033778324 -9.7435311e-05 -5.353935e-05 -0.00086237507 -507.42016 0 1156500 -507.42016 -507.42016 -1.5603174e-07 -3.5319463e-06 3.3736537e-07 2.7264857e-06 -507.42016 0 1156600 -507.42016 -507.42016 -5.235673e-08 -5.1942606e-08 -5.2856697e-08 -5.2270886e-08 -507.42016 0 1156700 -507.42016 -507.42016 8.5470968e-11 2.9960076e-09 -7.7428478e-11 -2.6621662e-09 -507.42016 0 1156723 -507.42016 -507.42016 5.5231747e-10 4.4329988e-09 -4.2863519e-09 1.5103055e-09 -507.42016 0 Loop time of 2.71437 on 1 procs for 791 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 = -507.416948406 -507.420155808 -507.420155808 Force two-norm initial, final = 0.806059 5.38931e-12 Force max component initial, final = 0.599725 3.50437e-12 Final line search alpha, max atom move = 1 3.50437e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3891 | 2.3891 | 2.3891 | 0.0 | 88.02 Neigh | 0.06028 | 0.06028 | 0.06028 | 0.0 | 2.22 Comm | 0.053365 | 0.053365 | 0.053365 | 0.0 | 1.97 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.04 Other | | 0.2104 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156723 -507.33066 -507.33066 -59.934615 -608.45036 -156.67788 585.32439 -507.33066 0 1156800 -507.33279 -507.33279 -2.344866 -6.4244751 -1.4159092 0.8057862 -507.33279 0 1156900 -507.33279 -507.33279 -0.65710027 -0.87045643 0.83302313 -1.9338675 -507.33279 0 1157000 -507.33279 -507.33279 0.086046646 0.091264159 -0.087448301 0.25432408 -507.33279 0 1157100 -507.33279 -507.33279 -0.62171614 -0.67223011 -0.65971559 -0.53320273 -507.33279 0 1157200 -507.33279 -507.33279 0.00038699625 0.00041828816 0.00044993812 0.00029276248 -507.33279 0 1157300 -507.33279 -507.33279 2.156141e-06 2.2385956e-06 2.293026e-06 1.9368015e-06 -507.33279 0 1157400 -507.33279 -507.33279 8.219354e-09 6.4276295e-08 -2.695429e-08 -1.2663944e-08 -507.33279 0 1157500 -507.33279 -507.33279 -5.3295965e-09 -2.771664e-10 -1.0719159e-08 -4.9924642e-09 -507.33279 0 1157533 -507.33279 -507.33279 8.4730459e-10 9.0093526e-09 3.5863769e-09 -1.0053816e-08 -507.33279 0 Loop time of 2.53436 on 1 procs for 810 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 = -507.330656325 -507.332789358 -507.332789358 Force two-norm initial, final = 0.707412 1.11334e-11 Force max component initial, final = 0.480897 7.94532e-12 Final line search alpha, max atom move = 1 7.94532e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.327 | 2.327 | 2.327 | 0.0 | 91.82 Neigh | 0.02525 | 0.02525 | 0.02525 | 0.0 | 1.00 Comm | 0.05116 | 0.05116 | 0.05116 | 0.0 | 2.02 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.04 Other | | 0.1297 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157533 -507.25548 -507.25548 -86.075299 -535.28911 -174.73744 451.80066 -507.25548 0 1157600 -507.25684 -507.25684 -5.2503171 -1.4945211 -17.810823 3.5543924 -507.25684 0 1157700 -507.25685 -507.25685 -0.10388693 -0.9292278 0.11732637 0.50024063 -507.25685 0 1157800 -507.25685 -507.25685 1.4595726 -0.19135697 1.4773721 3.0927026 -507.25685 0 1157900 -507.25685 -507.25685 -0.029757368 -0.31332513 0.25937235 -0.035319334 -507.25685 0 1158000 -507.25685 -507.25685 -0.00010063157 -0.00062126021 0.00056840257 -0.00024903707 -507.25685 0 1158078 -507.25685 -507.25685 -0.00041636991 0.00024345728 -0.00025275 -0.001239817 -507.25685 0 Loop time of 2.02868 on 1 procs for 545 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 = -507.255482307 -507.256850214 -507.256850214 Force two-norm initial, final = 0.593051 1.0245e-06 Force max component initial, final = 0.423139 9.79966e-07 Final line search alpha, max atom move = 1 9.79966e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.713 | 1.713 | 1.713 | 0.0 | 84.44 Neigh | 0.097423 | 0.097423 | 0.097423 | 0.0 | 4.80 Comm | 0.083782 | 0.083782 | 0.083782 | 0.0 | 4.13 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.03 Other | | 0.1337 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1158078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158078 -507.19467 -507.19467 -64.996934 -384.3583 -167.66072 357.02822 -507.19467 0 1158100 -507.19542 -507.19542 19.939823 98.552917 -8.0033245 -30.730125 -507.19542 0 1158200 -507.19551 -507.19551 -5.1170509 -1.7623311 -7.5655809 -6.0232409 -507.19551 0 1158300 -507.19551 -507.19551 0.11795001 0.1474734 0.11084736 0.095529266 -507.19551 0 1158400 -507.19551 -507.19551 0.035795914 0.017944027 0.044795308 0.044648408 -507.19551 0 1158451 -507.19551 -507.19551 -0.00046494774 -0.050400649 0.044010588 0.0049952175 -507.19551 0 Loop time of 0.949352 on 1 procs for 373 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 = -507.19466567 -507.195509202 -507.195509202 Force two-norm initial, final = 0.4533 5.33646e-05 Force max component initial, final = 0.303865 3.98533e-05 Final line search alpha, max atom move = 1 3.98533e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77389 | 0.77389 | 0.77389 | 0.0 | 81.52 Neigh | 0.08577 | 0.08577 | 0.08577 | 0.0 | 9.03 Comm | 0.038806 | 0.038806 | 0.038806 | 0.0 | 4.09 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.05 Other | | 0.05028 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158451 -507.15096 -507.15096 -15.383202 -194.19732 -134.83836 282.88607 -507.15096 0 1158500 -507.15142 -507.15142 4.6731211 -2.9093065 -3.3604322 20.289102 -507.15142 0 1158600 -507.15143 -507.15143 -2.0907715 -2.8455015 -1.6086797 -1.8181334 -507.15143 0 1158700 -507.15143 -507.15143 0.033099335 -0.051547183 0.042475544 0.10836965 -507.15143 0 1158800 -507.15143 -507.15143 0.0020620654 0.032909123 -0.0057091155 -0.021013811 -507.15143 0 1158900 -507.15143 -507.15143 -1.3476165e-06 -8.3914476e-06 3.6572862e-06 6.9131181e-07 -507.15143 0 1159000 -507.15143 -507.15143 -5.4270795e-08 -8.133825e-08 -2.8666057e-08 -5.2808077e-08 -507.15143 0 1159100 -507.15143 -507.15143 6.4545655e-09 -7.505142e-09 1.7672793e-08 9.1960453e-09 -507.15143 0 1159123 -507.15143 -507.15143 -6.6762422e-10 -1.0388943e-09 -8.1225004e-10 -1.5172828e-10 -507.15143 0 Loop time of 1.70279 on 1 procs for 672 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 = -507.150957642 -507.151432071 -507.151432071 Force two-norm initial, final = 0.305756 2.33502e-12 Force max component initial, final = 0.223667 8.21522e-13 Final line search alpha, max atom move = 1 8.21522e-13 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5363 | 1.5363 | 1.5363 | 0.0 | 90.22 Neigh | 0.028198 | 0.028198 | 0.028198 | 0.0 | 1.66 Comm | 0.04406 | 0.04406 | 0.04406 | 0.0 | 2.59 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.05 Other | | 0.09326 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1159123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159123 -507.12559 -507.12559 20.951078 -48.92877 -85.583987 197.36599 -507.12559 0 1159200 -507.12578 -507.12578 -0.12427269 0.81732629 -2.2405996 1.0504552 -507.12578 0 1159300 -507.12578 -507.12578 0.30394716 0.22286429 0.46961309 0.21936409 -507.12578 0 1159400 -507.12578 -507.12578 -0.010726347 -0.041365804 0.043213249 -0.034026485 -507.12578 0 1159500 -507.12578 -507.12578 -0.00067373627 -0.0064642521 0.0065180441 -0.0020750008 -507.12578 0 1159600 -507.12578 -507.12578 -1.5628031e-05 -1.3898119e-05 -1.4085963e-05 -1.890001e-05 -507.12578 0 1159700 -507.12578 -507.12578 4.0732497e-09 -5.7956106e-10 2.056461e-08 -7.7652998e-09 -507.12578 0 1159772 -507.12578 -507.12578 1.6968957e-09 1.7091329e-09 -2.1697126e-10 3.5985254e-09 -507.12578 0 Loop time of 1.98609 on 1 procs for 649 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 = -507.125592096 -507.125782715 -507.125782715 Force two-norm initial, final = 0.183031 6.10288e-12 Force max component initial, final = 0.156066 2.84554e-12 Final line search alpha, max atom move = 1 2.84554e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8273 | 1.8273 | 1.8273 | 0.0 | 92.00 Neigh | 0.010206 | 0.010206 | 0.010206 | 0.0 | 0.51 Comm | 0.028859 | 0.028859 | 0.028859 | 0.0 | 1.45 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.04 Other | | 0.1187 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 1159772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159772 -507.11792 -507.11792 30.621813 29.528844 -27.85115 90.187747 -507.11792 0 1159800 -507.11794 -507.11794 1.2323775 2.5964024 0.34583729 0.75489291 -507.11794 0 1159900 -507.11795 -507.11795 -0.17828152 -1.2490575 0.37954027 0.33467272 -507.11795 0 1160000 -507.11795 -507.11795 -0.0031919665 -0.0075781673 -0.0023518141 0.00035408198 -507.11795 0 1160100 -507.11795 -507.11795 -0.00027265867 0.00022644481 -0.00062789245 -0.00041652836 -507.11795 0 1160200 -507.11795 -507.11795 1.269061e-08 2.1040061e-08 1.1242749e-09 1.5907495e-08 -507.11795 0 1160300 -507.11795 -507.11795 -1.373193e-08 -1.2932356e-08 -3.1774713e-08 3.511279e-09 -507.11795 0 1160369 -507.11795 -507.11795 6.6507007e-10 -3.4699737e-10 -2.9689847e-10 2.639106e-09 -507.11795 0 Loop time of 1.96129 on 1 procs for 597 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 = -507.117920719 -507.117946248 -507.117946248 Force two-norm initial, final = 0.0800404 2.90675e-12 Force max component initial, final = 0.0713222 2.08708e-12 Final line search alpha, max atom move = 1 2.08708e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8231 | 1.8231 | 1.8231 | 0.0 | 92.95 Neigh | 0.0082662 | 0.0082662 | 0.0082662 | 0.0 | 0.42 Comm | 0.025592 | 0.025592 | 0.025592 | 0.0 | 1.30 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.04 Other | | 0.1034 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160369 -507.12805 -507.12805 36.89512 107.77844 30.43841 -27.531494 -507.12805 0 1160400 -507.12809 -507.12809 -6.0610003 -8.6251702 -6.2984215 -3.2594094 -507.12809 0 1160500 -507.12809 -507.12809 -0.14411258 -0.088893567 -0.12817332 -0.21527086 -507.12809 0 1160600 -507.12809 -507.12809 -0.026815657 -0.11825153 0.10757353 -0.069768963 -507.12809 0 1160700 -507.12809 -507.12809 -0.022434057 -0.013566053 0.097911324 -0.15164744 -507.12809 0 1160800 -507.12809 -507.12809 0.0016384528 -0.00068025993 0.0058934505 -0.00029783205 -507.12809 0 1160900 -507.12809 -507.12809 1.3672516e-05 3.0518019e-05 4.8558388e-05 -3.8058859e-05 -507.12809 0 1161000 -507.12809 -507.12809 1.2969809e-06 1.5311954e-06 1.039071e-06 1.3206762e-06 -507.12809 0 1161100 -507.12809 -507.12809 -1.1673231e-08 -8.005025e-09 -2.6752989e-08 -2.6167887e-10 -507.12809 0 1161200 -507.12809 -507.12809 -1.9827021e-08 -6.1586007e-08 1.082598e-08 -8.7210364e-09 -507.12809 0 1161300 -507.12809 -507.12809 3.8298456e-09 7.3253218e-09 2.3060288e-09 1.8581861e-09 -507.12809 0 1161309 -507.12809 -507.12809 1.1657042e-08 1.2268029e-08 1.0642379e-08 1.2060717e-08 -507.12809 0 Loop time of 2.93904 on 1 procs for 940 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 = -507.128052059 -507.128090689 -507.128090689 Force two-norm initial, final = 0.096036 1.60403e-11 Force max component initial, final = 0.0852374 9.70195e-12 Final line search alpha, max atom move = 1 9.70195e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6572 | 2.6572 | 2.6572 | 0.0 | 90.41 Neigh | 0.018969 | 0.018969 | 0.018969 | 0.0 | 0.65 Comm | 0.058811 | 0.058811 | 0.058811 | 0.0 | 2.00 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.04 Other | | 0.2026 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1161309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161309 -507.15798 -507.15798 35.995348 188.19628 80.752576 -160.96281 -507.15798 0 1161400 -507.15823 -507.15823 -5.8453157 -3.7467766 -0.012603548 -13.776567 -507.15823 0 1161500 -507.15823 -507.15823 1.2356697 0.082807769 0.9227018 2.7014995 -507.15823 0 1161600 -507.15823 -507.15823 -1.5861702 -2.3235282 -2.0685079 -0.36647428 -507.15823 0 1161700 -507.15823 -507.15823 0.13883767 0.069860831 0.15868217 0.18797001 -507.15823 0 1161800 -507.15823 -507.15823 0.041347073 0.057671794 0.047247031 0.019122395 -507.15823 0 1161900 -507.15823 -507.15823 0.00022926255 -0.0010610979 0.001349741 0.00039914459 -507.15823 0 1162000 -507.15823 -507.15823 4.5710525e-06 1.0824653e-05 -1.1616946e-06 4.050199e-06 -507.15823 0 1162100 -507.15823 -507.15823 4.2678772e-09 3.0278466e-09 -1.1146949e-08 2.0922734e-08 -507.15823 0 1162167 -507.15823 -507.15823 -1.2860353e-08 -3.0077721e-08 3.8963051e-09 -1.2399642e-08 -507.15823 0 Loop time of 2.51672 on 1 procs for 858 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.157977092 -507.158230286 -507.158230286 Force two-norm initial, final = 0.217444 2.66116e-11 Force max component initial, final = 0.148836 2.37847e-11 Final line search alpha, max atom move = 1 2.37847e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2542 | 2.2542 | 2.2542 | 0.0 | 89.57 Neigh | 0.044698 | 0.044698 | 0.044698 | 0.0 | 1.78 Comm | 0.055728 | 0.055728 | 0.055728 | 0.0 | 2.21 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.04 Other | | 0.1608 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 1162167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162167 -507.20866 -507.20866 54.94142 332.97736 116.30509 -284.45819 -507.20866 0 1162200 -507.20925 -507.20925 1.5639701 5.0876276 -5.6386628 5.2429456 -507.20925 0 1162300 -507.20929 -507.20929 -0.92268914 -1.3729174 -0.48188082 -0.91326916 -507.20929 0 1162400 -507.20929 -507.20929 -0.24027803 -0.6401238 0.079423288 -0.16013357 -507.20929 0 1162471 -507.20929 -507.20929 -8.5664282e-05 -0.0011178272 0.0028360519 -0.0019752176 -507.20929 0 Loop time of 0.965571 on 1 procs for 304 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.208656742 -507.209285298 -507.209285298 Force two-norm initial, final = 0.373611 3.90135e-06 Force max component initial, final = 0.263318 2.24257e-06 Final line search alpha, max atom move = 1 2.24257e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84526 | 0.84526 | 0.84526 | 0.0 | 87.54 Neigh | 0.036046 | 0.036046 | 0.036046 | 0.0 | 3.73 Comm | 0.015627 | 0.015627 | 0.015627 | 0.0 | 1.62 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.06 Other | | 0.06798 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 41 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162471 -507.27881 -507.27881 67.659308 477.53405 130.53841 -405.09454 -507.27881 0 1162500 -507.27989 -507.27989 -42.070391 3.7468542 -113.7197 -16.238327 -507.27989 0 1162600 -507.27996 -507.27996 -3.4047236 -3.5403091 -5.1023422 -1.5715195 -507.27996 0 1162700 -507.27996 -507.27996 1.7084025 2.0197029 0.8381495 2.2673551 -507.27996 0 1162800 -507.27996 -507.27996 -0.036341109 -0.3631302 -0.24590543 0.5000123 -507.27996 0 1162900 -507.27996 -507.27996 -0.0011761248 -0.0010722244 -0.00060461413 -0.001851536 -507.27996 0 1163000 -507.27996 -507.27996 5.089551e-07 9.0015148e-06 -5.7149781e-06 -1.7596713e-06 -507.27996 0 1163100 -507.27996 -507.27996 3.0039965e-08 3.7111183e-08 2.0227509e-08 3.2781204e-08 -507.27996 0 1163139 -507.27996 -507.27996 -2.2490861e-08 -3.1703009e-08 -3.8372461e-08 2.6028858e-09 -507.27996 0 Loop time of 1.82 on 1 procs for 668 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 = -507.2788081 -507.279959248 -507.279959248 Force two-norm initial, final = 0.525024 4.75527e-11 Force max component initial, final = 0.377593 3.0339e-11 Final line search alpha, max atom move = 1 3.0339e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6396 | 1.6396 | 1.6396 | 0.0 | 90.09 Neigh | 0.034549 | 0.034549 | 0.034549 | 0.0 | 1.90 Comm | 0.044899 | 0.044899 | 0.044899 | 0.0 | 2.47 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.013036 | 0.013036 | 0.013036 | 0.0 | 0.72 Other | | 0.08768 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 41 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163139 -507.36569 -507.36569 51.291058 569.98745 121.61215 -537.72643 -507.36569 0 1163200 -507.36751 -507.36751 -13.197075 -6.0896528 -21.055715 -12.445857 -507.36751 0 1163300 -507.36756 -507.36756 4.1654853 4.667118 3.0387824 4.7905555 -507.36756 0 1163400 -507.36756 -507.36756 -0.0011014364 -0.010757271 0.016652504 -0.0091995425 -507.36756 0 1163500 -507.36756 -507.36756 -2.0597751e-05 -2.8738489e-05 -0.001696082 0.0016630272 -507.36756 0 1163594 -507.36756 -507.36756 -2.7098236e-07 3.2341808e-06 -5.8179416e-07 -3.4653337e-06 -507.36756 0 Loop time of 1.04428 on 1 procs for 455 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.365693176 -507.367555886 -507.367555886 Force two-norm initial, final = 0.651448 3.87934e-09 Force max component initial, final = 0.450635 2.73995e-09 Final line search alpha, max atom move = 1 2.73995e-09 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89643 | 0.89643 | 0.89643 | 0.0 | 85.84 Neigh | 0.070703 | 0.070703 | 0.070703 | 0.0 | 6.77 Comm | 0.019871 | 0.019871 | 0.019871 | 0.0 | 1.90 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.05 Other | | 0.05666 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 1163594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163594 -507.4664 -507.4664 4.3953237 599.52679 106.91177 -693.25259 -507.4664 0 1163600 -507.46837 -507.46837 -26.297703 -43.171427 -46.487807 10.766127 -507.46837 0 1163700 -507.46921 -507.46921 -0.0094381312 -0.63725654 0.073783502 0.53515864 -507.46921 0 1163800 -507.46922 -507.46922 1.5680656 3.6819147 2.3485057 -1.3262236 -507.46922 0 1163900 -507.46922 -507.46922 -0.28210637 0.61206671 0.32800362 -1.7863894 -507.46922 0 1164000 -507.46922 -507.46922 0.0032398474 0.0041788394 0.032746821 -0.027206118 -507.46922 0 1164100 -507.46922 -507.46922 0.00649202 0.0061304995 0.0054952893 0.0078502711 -507.46922 0 1164200 -507.46922 -507.46922 1.6542285e-05 0.00029460824 -0.00016358265 -8.1398733e-05 -507.46922 0 1164300 -507.46922 -507.46922 -2.8227613e-06 -3.0809324e-06 -2.6295571e-06 -2.7577945e-06 -507.46922 0 1164400 -507.46922 -507.46922 -2.8224064e-09 1.7275867e-09 -4.3854327e-08 3.3659522e-08 -507.46922 0 1164489 -507.46922 -507.46922 -3.5513086e-09 -1.4042996e-10 -6.4159176e-09 -4.0975782e-09 -507.46922 0 Loop time of 2.09421 on 1 procs for 895 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 = -507.466400233 -507.469220582 -507.469220582 Force two-norm initial, final = 0.760126 8.13671e-12 Force max component initial, final = 0.547993 5.07081e-12 Final line search alpha, max atom move = 1 5.07081e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8612 | 1.8612 | 1.8612 | 0.0 | 88.87 Neigh | 0.043566 | 0.043566 | 0.043566 | 0.0 | 2.08 Comm | 0.075189 | 0.075189 | 0.075189 | 0.0 | 3.59 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.05 Other | | 0.113 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164489 -507.57947 -507.57947 -90.501803 542.42967 84.844539 -898.77962 -507.57947 0 1164500 -507.5827 -507.5827 135.15847 61.958267 504.48723 -160.97009 -507.5827 0 1164600 -507.5836 -507.5836 6.3254492 11.207568 -19.577537 27.346316 -507.5836 0 1164700 -507.58368 -507.58368 -3.3248954 -4.3446281 -2.1793344 -3.4507237 -507.58368 0 1164800 -507.58368 -507.58368 -1.9061333 -2.6063159 0.48646868 -3.5985527 -507.58368 0 1164900 -507.58368 -507.58368 0.019169018 0.03193213 0.020647759 0.0049271638 -507.58368 0 1165000 -507.58368 -507.58368 6.1100562e-05 4.0927165e-05 0.00017703095 -3.4656432e-05 -507.58368 0 1165100 -507.58368 -507.58368 1.2261214e-06 1.3124085e-06 1.1457063e-06 1.2202493e-06 -507.58368 0 1165200 -507.58368 -507.58368 1.0773072e-08 8.945544e-09 1.7727374e-08 5.6462972e-09 -507.58368 0 1165300 -507.58368 -507.58368 -1.4312786e-09 -1.5488394e-09 -2.9781693e-09 2.3317291e-10 -507.58368 0 1165320 -507.58368 -507.58368 3.2427359e-09 2.2809572e-09 5.6148925e-09 1.832358e-09 -507.58368 0 Loop time of 2.12433 on 1 procs for 831 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 = -507.579474185 -507.583682151 -507.583682151 Force two-norm initial, final = 0.870116 5.17876e-12 Force max component initial, final = 0.710291 4.43629e-12 Final line search alpha, max atom move = 1 4.43629e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8803 | 1.8803 | 1.8803 | 0.0 | 88.52 Neigh | 0.087348 | 0.087348 | 0.087348 | 0.0 | 4.11 Comm | 0.041103 | 0.041103 | 0.041103 | 0.0 | 1.93 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.05 Other | | 0.1142 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1165320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165320 -507.70499 -507.70499 -167.24538 461.06227 67.763944 -1030.5624 -507.70499 0 1165400 -507.70959 -507.70959 -71.041812 -76.783074 -120.85958 -15.482784 -507.70959 0 1165500 -507.70965 -507.70965 -0.31855985 2.6304834 4.9513427 -8.5375056 -507.70965 0 1165600 -507.70965 -507.70965 4.3187908 4.4578042 3.6944741 4.804094 -507.70965 0 1165700 -507.70965 -507.70965 0.79969499 0.8222409 -1.7225376 3.2993817 -507.70965 0 1165800 -507.70965 -507.70965 0.15125515 0.1581107 0.20798667 0.087668076 -507.70965 0 1165900 -507.70965 -507.70965 -0.0016306304 0.0092322423 0.0046498695 -0.018774003 -507.70965 0 1166000 -507.70965 -507.70965 -0.0078041949 -0.014268097 -0.0058996098 -0.0032448781 -507.70965 0 1166100 -507.70965 -507.70965 1.4460712e-06 -2.5704095e-06 5.7411333e-06 1.1674899e-06 -507.70965 0 1166200 -507.70965 -507.70965 2.6888713e-09 2.8567181e-09 1.7561292e-09 3.4537668e-09 -507.70965 0 1166203 -507.70965 -507.70965 2.9337286e-08 1.6409012e-08 4.3207542e-08 2.8395302e-08 -507.70965 0 Loop time of 2.61102 on 1 procs for 883 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.704990301 -507.709654954 -507.709654954 Force two-norm initial, final = 0.933897 4.29043e-11 Force max component initial, final = 0.814176 3.41265e-11 Final line search alpha, max atom move = 1 3.41265e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1778 | 2.1778 | 2.1778 | 0.0 | 83.41 Neigh | 0.21414 | 0.21414 | 0.21414 | 0.0 | 8.20 Comm | 0.074921 | 0.074921 | 0.074921 | 0.0 | 2.87 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.04 Other | | 0.1427 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 192 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 : 1166203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166203 -507.83461 -507.83461 -105.51193 472.53667 101.85362 -890.92608 -507.83461 0 1166300 -507.83768 -507.83768 5.2260902 21.953679 -1.1062837 -5.1691251 -507.83768 0 1166400 -507.83771 -507.83771 0.29208379 0.96494146 -0.53585777 0.44716768 -507.83771 0 1166500 -507.83771 -507.83771 0.54218725 1.7795599 -1.2867998 1.1338017 -507.83771 0 1166600 -507.83771 -507.83771 0.69929955 0.14668057 0.86540991 1.0858082 -507.83771 0 1166700 -507.83771 -507.83771 0.24805676 0.27410524 -0.1536611 0.62372614 -507.83771 0 1166800 -507.83771 -507.83771 0.27406526 0.7429818 0.21985172 -0.14063775 -507.83771 0 1166900 -507.83771 -507.83771 0.14089046 0.14102623 0.1250579 0.15658725 -507.83771 0 1167000 -507.83771 -507.83771 0.0014370412 -0.032736754 0.099872158 -0.062824281 -507.83771 0 1167100 -507.83771 -507.83771 -0.00015154489 -0.0023481465 0.00055339773 0.0013401141 -507.83771 0 1167200 -507.83771 -507.83771 3.3180046e-06 3.2683751e-06 6.8990456e-06 -2.1340689e-07 -507.83771 0 1167300 -507.83771 -507.83771 2.8126694e-08 1.5284631e-06 3.7545561e-07 -1.8195386e-06 -507.83771 0 1167400 -507.83771 -507.83771 -2.0893625e-08 -2.6881263e-08 2.1755618e-08 -5.7555232e-08 -507.83771 0 1167500 -507.83771 -507.83771 3.3902196e-09 2.3008264e-09 4.8036874e-09 3.0661452e-09 -507.83771 0 1167524 -507.83771 -507.83771 3.0410972e-09 4.0887292e-09 2.7212257e-09 2.3133367e-09 -507.83771 0 Loop time of 3.53867 on 1 procs for 1321 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 = -507.834610594 -507.837713493 -507.837713493 Force two-norm initial, final = 0.832855 4.4875e-12 Force max component initial, final = 0.703634 3.22791e-12 Final line search alpha, max atom move = 1 3.22791e-12 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1468 | 3.1468 | 3.1468 | 0.0 | 88.93 Neigh | 0.11296 | 0.11296 | 0.11296 | 0.0 | 3.19 Comm | 0.073312 | 0.073312 | 0.073312 | 0.0 | 2.07 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Modify | 0.0016651 | 0.0016651 | 0.0016651 | 0.0 | 0.05 Other | | 0.2037 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167524 -507.95507 -507.95507 -88.479341 403.28451 136.84148 -805.56401 -507.95507 0 1167600 -507.95744 -507.95744 -12.159847 6.3606479 -16.67681 -26.16338 -507.95744 0 1167700 -507.95749 -507.95749 -4.7141456 -6.1889832 -9.7529136 1.79946 -507.95749 0 1167800 -507.9575 -507.9575 0.82387635 1.0792829 2.034561 -0.64221484 -507.9575 0 1167900 -507.9575 -507.9575 0.003550297 0.20755857 -0.20760866 0.010700976 -507.9575 0 1168000 -507.9575 -507.9575 -0.085028748 -0.064216026 -0.11764392 -0.0732263 -507.9575 0 1168100 -507.9575 -507.9575 0.0031790099 0.00456407 0.0014707829 0.0035021769 -507.9575 0 1168200 -507.9575 -507.9575 -0.00026329002 -0.00011515693 -0.00039314449 -0.00028156864 -507.9575 0 1168300 -507.9575 -507.9575 5.8247699e-08 -4.8335424e-08 1.5441151e-07 6.8667008e-08 -507.9575 0 1168400 -507.9575 -507.9575 6.7750159e-09 1.12611e-08 -1.0370675e-09 1.0101015e-08 -507.9575 0 1168406 -507.9575 -507.9575 -6.5606084e-09 -1.0813456e-08 -2.97028e-09 -5.8980893e-09 -507.9575 0 Loop time of 3.11627 on 1 procs for 882 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 = -507.95506501 -507.957495709 -507.957495709 Force two-norm initial, final = 0.747832 1.01936e-11 Force max component initial, final = 0.636095 8.53578e-12 Final line search alpha, max atom move = 1 8.53578e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7946 | 2.7946 | 2.7946 | 0.0 | 89.68 Neigh | 0.082372 | 0.082372 | 0.082372 | 0.0 | 2.64 Comm | 0.055262 | 0.055262 | 0.055262 | 0.0 | 1.77 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.04 Other | | 0.1827 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37230 ave 37230 max 37230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37230 Ave neighs/atom = 320.948 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 : 1168406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168406 -508.06184 -508.06184 -148.56527 232.26967 155.74864 -833.7141 -508.06184 0 1168500 -508.06434 -508.06434 -0.90115596 2.2534582 -12.851276 7.89435 -508.06434 0 1168600 -508.06439 -508.06439 0.047645817 5.5870606 2.7012949 -8.145418 -508.06439 0 1168700 -508.06439 -508.06439 -1.0992488 0.77059754 0.92939598 -4.9977399 -508.06439 0 1168800 -508.0644 -508.0644 -0.32411009 -1.1824677 -0.34335247 0.55348991 -508.0644 0 1168900 -508.0644 -508.0644 0.0040505308 0.04676998 -0.036670721 0.0020523338 -508.0644 0 1169000 -508.0644 -508.0644 -0.020704562 0.11119949 -0.10311831 -0.070194868 -508.0644 0 1169100 -508.0644 -508.0644 0.010902976 0.019532681 0.014097473 -0.00092122619 -508.0644 0 1169200 -508.0644 -508.0644 5.4842649e-06 2.7424924e-05 -1.808795e-05 7.1158213e-06 -508.0644 0 1169300 -508.0644 -508.0644 1.8498865e-08 -1.8666893e-07 8.9893009e-08 1.5227252e-07 -508.0644 0 1169314 -508.0644 -508.0644 -8.129076e-08 -1.0857053e-07 -4.9533148e-08 -8.5768603e-08 -508.0644 0 Loop time of 2.97771 on 1 procs for 908 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 = -508.061841297 -508.064395277 -508.064395277 Force two-norm initial, final = 0.723725 1.16904e-10 Force max component initial, final = 0.658227 8.56918e-11 Final line search alpha, max atom move = 1 8.56918e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5276 | 2.5276 | 2.5276 | 0.0 | 84.88 Neigh | 0.23313 | 0.23313 | 0.23313 | 0.0 | 7.83 Comm | 0.045878 | 0.045878 | 0.045878 | 0.0 | 1.54 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.04 Other | | 0.1697 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 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 : 1169314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169314 -508.15451 -508.15451 -252.8973 -39.262514 151.43936 -870.86875 -508.15451 0 1169400 -508.15721 -508.15721 -29.048664 -14.151098 -30.685095 -42.309799 -508.15721 0 1169500 -508.15725 -508.15725 0.49030285 1.9112235 0.99779179 -1.4381068 -508.15725 0 1169600 -508.15725 -508.15725 -3.6825922 -2.1651997 -4.8888507 -3.9937262 -508.15725 0 1169700 -508.15725 -508.15725 -1.3665402 -1.2928525 -0.92733496 -1.8794332 -508.15725 0 1169800 -508.15725 -508.15725 0.15234964 -0.27120394 0.43818717 0.29006568 -508.15725 0 1169900 -508.15725 -508.15725 -0.0011735528 0.0069155579 0.02556126 -0.035997476 -508.15725 0 1170000 -508.15725 -508.15725 -0.0044402747 -0.00094024031 -0.010716044 -0.00166454 -508.15725 0 1170100 -508.15725 -508.15725 6.8756301e-07 2.6765882e-06 -5.2952029e-06 4.6813038e-06 -508.15725 0 1170161 -508.15725 -508.15725 -5.7006537e-08 -3.2510897e-08 -9.0583968e-08 -4.7924747e-08 -508.15725 0 Loop time of 1.95475 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 = -508.154514112 -508.157249138 -508.157249138 Force two-norm initial, final = 0.728454 1.09247e-10 Force max component initial, final = 0.687438 7.14832e-11 Final line search alpha, max atom move = 1 7.14832e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6852 | 1.6852 | 1.6852 | 0.0 | 86.21 Neigh | 0.10965 | 0.10965 | 0.10965 | 0.0 | 5.61 Comm | 0.042712 | 0.042712 | 0.042712 | 0.0 | 2.19 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.05 Other | | 0.1159 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 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 : 1170161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170161 -508.2323 -508.2323 -313.01104 -312.08969 160.67689 -787.62032 -508.2323 0 1170200 -508.2343 -508.2343 10.108173 -78.212178 23.703093 84.833604 -508.2343 0 1170300 -508.23445 -508.23445 12.690426 11.024171 13.731147 13.315958 -508.23445 0 1170400 -508.23445 -508.23445 0.57882222 1.1652615 -0.10059727 0.67180241 -508.23445 0 1170500 -508.23445 -508.23445 0.00031293063 -0.0087774072 -0.0061580916 0.015874291 -508.23445 0 1170600 -508.23445 -508.23445 1.1880998e-05 9.4581263e-05 9.9358171e-05 -0.00015829644 -508.23445 0 1170700 -508.23445 -508.23445 9.2240794e-08 -1.6717416e-08 9.7706935e-08 1.9573286e-07 -508.23445 0 1170800 -508.23445 -508.23445 6.2078079e-09 -5.500906e-09 1.0961825e-08 1.3162504e-08 -508.23445 0 1170834 -508.23445 -508.23445 -5.5076355e-09 -2.6664198e-09 -2.9158213e-09 -1.0940665e-08 -508.23445 0 Loop time of 1.55792 on 1 procs for 673 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.232297645 -508.23444676 -508.23444676 Force two-norm initial, final = 0.704593 1.251e-11 Force max component initial, final = 0.621578 8.63441e-12 Final line search alpha, max atom move = 1 8.63441e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.373 | 1.373 | 1.373 | 0.0 | 88.13 Neigh | 0.055639 | 0.055639 | 0.055639 | 0.0 | 3.57 Comm | 0.032697 | 0.032697 | 0.032697 | 0.0 | 2.10 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.05 Other | | 0.09562 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 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 : 1170834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170834 -508.29018 -508.29018 -246.5752 -492.59338 236.71866 -483.85087 -508.29018 0 1170900 -508.29096 -508.29096 -23.637528 -54.703562 6.1048313 -22.313853 -508.29096 0 1171000 -508.29097 -508.29097 -3.4579193 -3.0754206 -3.1907779 -4.1075593 -508.29097 0 1171100 -508.29097 -508.29097 0.021981319 -0.1027752 0.084124149 0.084595011 -508.29097 0 1171200 -508.29097 -508.29097 0.035970179 0.424361 0.3205662 -0.63701666 -508.29097 0 1171300 -508.29097 -508.29097 8.1077893e-05 0.00038759136 3.0227661e-05 -0.00017458534 -508.29097 0 1171400 -508.29097 -508.29097 2.507543e-05 1.9477366e-05 4.4945457e-05 1.0803466e-05 -508.29097 0 1171500 -508.29097 -508.29097 3.2091454e-08 1.2404761e-08 1.9009997e-07 -1.0623037e-07 -508.29097 0 1171600 -508.29097 -508.29097 2.0302131e-08 1.6469817e-08 1.8441577e-08 2.5994999e-08 -508.29097 0 1171642 -508.29097 -508.29097 -8.1542015e-10 1.8064973e-09 -9.1855328e-10 -3.3342045e-09 -508.29097 0 Loop time of 1.99225 on 1 procs for 808 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 = -508.290177096 -508.290968681 -508.290968681 Force two-norm initial, final = 0.586199 3.47693e-12 Force max component initial, final = 0.388652 2.63061e-12 Final line search alpha, max atom move = 1 2.63061e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8009 | 1.8009 | 1.8009 | 0.0 | 90.39 Neigh | 0.024604 | 0.024604 | 0.024604 | 0.0 | 1.23 Comm | 0.037229 | 0.037229 | 0.037229 | 0.0 | 1.87 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.05 Other | | 0.1283 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37198 Ave neighs/atom = 320.672 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171642 -508.32127 -508.32127 -104.60055 -562.18288 329.63371 -81.252464 -508.32127 0 1171700 -508.3214 -508.3214 -0.022501168 -11.87933 7.6764201 4.1354059 -508.3214 0 1171800 -508.3214 -508.3214 -0.92959652 -0.81799799 -0.82337281 -1.1474188 -508.3214 0 1171900 -508.3214 -508.3214 -0.20352128 -0.34435063 0.32745509 -0.59366829 -508.3214 0 1172000 -508.3214 -508.3214 0.037939944 0.039111486 0.025525038 0.049183309 -508.3214 0 1172100 -508.3214 -508.3214 -7.7065387e-05 0.0002455504 0.00013256978 -0.00060931634 -508.3214 0 1172200 -508.3214 -508.3214 8.59787e-07 -4.7299011e-05 6.1748054e-05 -1.1869682e-05 -508.3214 0 1172300 -508.3214 -508.3214 -1.0115923e-08 1.0025291e-08 -2.5657869e-08 -1.4715193e-08 -508.3214 0 1172382 -508.3214 -508.3214 7.3532652e-09 2.5811249e-08 3.297528e-09 -7.0489808e-09 -508.3214 0 Loop time of 1.61092 on 1 procs for 740 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.32126539 -508.321399131 -508.321399131 Force two-norm initial, final = 0.518845 2.17374e-11 Force max component initial, final = 0.443485 2.03655e-11 Final line search alpha, max atom move = 1 2.03655e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4676 | 1.4676 | 1.4676 | 0.0 | 91.10 Neigh | 0.0084784 | 0.0084784 | 0.0084784 | 0.0 | 0.53 Comm | 0.032161 | 0.032161 | 0.032161 | 0.0 | 2.00 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.06 Other | | 0.1015 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172382 -508.32371 -508.32371 28.018401 -545.91119 388.0646 241.9018 -508.32371 0 1172400 -508.32401 -508.32401 -8.2419021 3.2636823 -45.902208 17.912819 -508.32401 0 1172500 -508.32403 -508.32403 3.3416538 4.154555 7.5435859 -1.6731794 -508.32403 0 1172600 -508.32403 -508.32403 0.89202751 1.4863435 0.50840152 0.68133748 -508.32403 0 1172700 -508.32403 -508.32403 0.1036053 0.1721149 0.044768857 0.093932155 -508.32403 0 1172800 -508.32403 -508.32403 0.0013306759 0.0014705292 0.0016565875 0.00086491088 -508.32403 0 1172900 -508.32403 -508.32403 7.1712732e-06 3.1234526e-05 -2.0790319e-05 1.1069612e-05 -508.32403 0 1173000 -508.32403 -508.32403 -8.4328998e-08 -1.1760606e-07 -8.4668973e-08 -5.0711964e-08 -508.32403 0 1173100 -508.32403 -508.32403 -5.5643075e-09 8.2589689e-10 -7.1140161e-09 -1.0404803e-08 -508.32403 0 1173119 -508.32403 -508.32403 2.5326398e-09 3.0300936e-09 1.5519009e-09 3.0159248e-09 -508.32403 0 Loop time of 1.68048 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.323714054 -508.324027503 -508.324027503 Force two-norm initial, final = 0.565861 4.35218e-12 Force max component initial, final = 0.430623 2.39089e-12 Final line search alpha, max atom move = 1 2.39089e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5186 | 1.5186 | 1.5186 | 0.0 | 90.37 Neigh | 0.018632 | 0.018632 | 0.018632 | 0.0 | 1.11 Comm | 0.034539 | 0.034539 | 0.034539 | 0.0 | 2.06 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.05 Other | | 0.1076 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 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 : 1173119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173119 -508.29891 -508.29891 96.749572 -523.09942 409.33682 404.01131 -508.29891 0 1173200 -508.29946 -508.29946 5.1144268 2.8467147 5.8772731 6.6192924 -508.29946 0 1173300 -508.29946 -508.29946 -0.062272704 0.19634593 0.66404088 -1.0472049 -508.29946 0 1173400 -508.29946 -508.29946 -0.36531557 0.080565733 -0.43086411 -0.74564834 -508.29946 0 1173500 -508.29946 -508.29946 0.16402668 0.06199433 0.099816142 0.33026958 -508.29946 0 1173600 -508.29946 -508.29946 -9.4253435e-06 -0.00026082096 -0.00033618168 0.00056872661 -508.29946 0 1173700 -508.29946 -508.29946 -8.4104503e-06 3.1398069e-05 -0.00014534936 8.8719944e-05 -508.29946 0 1173800 -508.29946 -508.29946 -3.6323711e-07 -5.3005115e-07 -4.0144638e-07 -1.5821381e-07 -508.29946 0 1173900 -508.29946 -508.29946 -1.4474421e-07 -1.8301906e-07 -1.0234916e-07 -1.4886442e-07 -508.29946 0 1174000 -508.29946 -508.29946 6.5050551e-09 -1.1753081e-09 1.8084155e-08 2.6063179e-09 -508.29946 0 1174020 -508.29946 -508.29946 2.9347256e-09 8.7520968e-09 -6.4400788e-10 6.960879e-10 -508.29946 0 Loop time of 1.97829 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.298912441 -508.299462922 -508.299462922 Force two-norm initial, final = 0.620949 7.61387e-12 Force max component initial, final = 0.412636 6.90621e-12 Final line search alpha, max atom move = 1 6.90621e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7989 | 1.7989 | 1.7989 | 0.0 | 90.93 Neigh | 0.01493 | 0.01493 | 0.01493 | 0.0 | 0.75 Comm | 0.039205 | 0.039205 | 0.039205 | 0.0 | 1.98 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.06 Other | | 0.1239 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174020 -508.24823 -508.24823 105.86773 -520.69062 402.48499 435.80882 -508.24823 0 1174100 -508.24879 -508.24879 -9.6516522 -15.819685 4.2558538 -17.391125 -508.24879 0 1174200 -508.24879 -508.24879 0.024042519 0.11197423 -0.13416604 0.09431937 -508.24879 0 1174300 -508.24879 -508.24879 -0.072926402 -0.035808865 -0.1057401 -0.077230241 -508.24879 0 1174400 -508.24879 -508.24879 -1.2751757e-06 -1.9077374e-05 1.9432675e-05 -4.1808278e-06 -508.24879 0 1174500 -508.24879 -508.24879 -1.0900145e-08 -1.7222521e-09 -2.8359947e-08 -2.6182362e-09 -508.24879 0 1174554 -508.24879 -508.24879 -1.9995605e-09 -1.64566e-09 4.576805e-09 -8.9298265e-09 -508.24879 0 Loop time of 2.20523 on 1 procs for 534 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 = -508.248230075 -508.248788226 -508.248788226 Force two-norm initial, final = 0.630252 8.97796e-12 Force max component initial, final = 0.410759 7.04397e-12 Final line search alpha, max atom move = 1 7.04397e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0149 | 2.0149 | 2.0149 | 0.0 | 91.37 Neigh | 0.046723 | 0.046723 | 0.046723 | 0.0 | 2.12 Comm | 0.039165 | 0.039165 | 0.039165 | 0.0 | 1.78 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.03 Other | | 0.1036 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174554 -508.1748 -508.1748 121.40353 -480.3555 377.53368 467.0324 -508.1748 0 1174600 -508.17539 -508.17539 -15.747484 -4.6579688 -46.206282 3.6217972 -508.17539 0 1174700 -508.17541 -508.17541 0.53588722 0.21024876 0.98167336 0.41573954 -508.17541 0 1174800 -508.17541 -508.17541 0.34352122 0.75573215 1.3977768 -1.1229453 -508.17541 0 1174900 -508.17541 -508.17541 0.033319238 0.090524132 -0.089818367 0.099251949 -508.17541 0 1175000 -508.17541 -508.17541 -0.0040125175 -0.018684844 -0.0030755926 0.0097228839 -508.17541 0 1175037 -508.17541 -508.17541 -0.00049796923 -0.0011673784 -0.00093450502 0.00060797578 -508.17541 0 Loop time of 1.17635 on 1 procs for 483 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 = -508.174795269 -508.175411392 -508.175411392 Force two-norm initial, final = 0.615448 1.27875e-06 Force max component initial, final = 0.378962 9.21265e-07 Final line search alpha, max atom move = 1 9.21265e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0498 | 1.0498 | 1.0498 | 0.0 | 89.24 Neigh | 0.034033 | 0.034033 | 0.034033 | 0.0 | 2.89 Comm | 0.023216 | 0.023216 | 0.023216 | 0.0 | 1.97 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.05 Other | | 0.06861 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175037 -508.08797 -508.08797 219.75266 -303.40935 344.44373 618.2236 -508.08797 0 1175100 -508.0891 -508.0891 -15.847692 -15.011427 -20.299236 -12.232413 -508.0891 0 1175200 -508.08912 -508.08912 -4.8768338 -5.0282363 -3.6862913 -5.9159739 -508.08912 0 1175300 -508.08913 -508.08913 0.12620656 -0.097743814 2.9496051 -2.4732416 -508.08913 0 1175400 -508.08913 -508.08913 0.042355168 -3.1379315 0.62045088 2.6445461 -508.08913 0 1175500 -508.08913 -508.08913 -0.0089343039 -0.01904767 -0.00075617206 -0.0069990699 -508.08913 0 1175600 -508.08913 -508.08913 -0.0048643928 0.00187689 -0.010984511 -0.0054855576 -508.08913 0 1175700 -508.08913 -508.08913 -2.5977132e-06 -7.8721295e-05 8.949118e-05 -1.8563024e-05 -508.08913 0 1175800 -508.08913 -508.08913 -2.683001e-09 4.539661e-08 -4.6177658e-08 -7.2679551e-09 -508.08913 0 1175900 -508.08913 -508.08913 -5.1596167e-08 -3.1983624e-08 -7.1895116e-08 -5.0909761e-08 -508.08913 0 1175916 -508.08913 -508.08913 -8.6457661e-09 1.755716e-08 -2.3824206e-08 -1.9670252e-08 -508.08913 0 Loop time of 2.01372 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.087965364 -508.089126883 -508.089126883 Force two-norm initial, final = 0.625127 2.86642e-11 Force max component initial, final = 0.487765 1.87972e-11 Final line search alpha, max atom move = 1 1.87972e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7948 | 1.7948 | 1.7948 | 0.0 | 89.13 Neigh | 0.05383 | 0.05383 | 0.05383 | 0.0 | 2.67 Comm | 0.041496 | 0.041496 | 0.041496 | 0.0 | 2.06 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.05 Other | | 0.1223 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175916 -508.00423 -508.00423 336.64758 -60.685581 300.2316 770.39672 -508.00423 0 1176000 -508.00617 -508.00617 9.4060816 8.3544286 15.160432 4.703384 -508.00617 0 1176100 -508.00618 -508.00618 -0.67618996 -1.1805256 -1.365113 0.51706871 -508.00618 0 1176200 -508.00618 -508.00618 0.25617992 0.31912354 0.32089373 0.12852249 -508.00618 0 1176300 -508.00618 -508.00618 -0.1418532 -0.21225866 -0.28904441 0.075743457 -508.00618 0 1176372 -508.00618 -508.00618 -0.0006823002 -0.001209643 -0.00058434537 -0.00025291221 -508.00618 0 Loop time of 1.04247 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.004230289 -508.006175302 -508.006175302 Force two-norm initial, final = 0.681523 3.75057e-06 Force max component initial, final = 0.607916 9.54795e-07 Final line search alpha, max atom move = 1 9.54795e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92053 | 0.92053 | 0.92053 | 0.0 | 88.30 Neigh | 0.035043 | 0.035043 | 0.035043 | 0.0 | 3.36 Comm | 0.021774 | 0.021774 | 0.021774 | 0.0 | 2.09 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.05 Other | | 0.06448 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176372 -507.93583 -507.93583 298.43173 0.89448226 234.86017 659.54054 -507.93583 0 1176400 -507.93718 -507.93718 -11.32624 -14.953002 -62.419555 43.393836 -507.93718 0 1176500 -507.93729 -507.93729 -25.133408 -43.475426 -19.835317 -12.08948 -507.93729 0 1176600 -507.9373 -507.9373 0.60577095 0.89678622 -2.9718829 3.8924095 -507.9373 0 1176700 -507.9373 -507.9373 1.6847803 3.1798458 2.1614683 -0.28697328 -507.9373 0 1176800 -507.9373 -507.9373 0.065278966 0.11621696 0.15132362 -0.071703689 -507.9373 0 1176900 -507.9373 -507.9373 -0.011644311 -0.051784587 -0.029789842 0.046641496 -507.9373 0 1177000 -507.9373 -507.9373 -0.020010529 0.01266421 -0.024489968 -0.048205828 -507.9373 0 1177100 -507.9373 -507.9373 -0.00034413669 0.00084783153 -0.0011272338 -0.00075300783 -507.9373 0 1177200 -507.9373 -507.9373 -3.4903106e-05 -3.5077524e-05 -3.6775468e-05 -3.2856324e-05 -507.9373 0 1177300 -507.9373 -507.9373 -1.7944134e-08 -4.4480006e-07 6.6055836e-08 3.2491182e-07 -507.9373 0 1177400 -507.9373 -507.9373 -1.317647e-09 -2.5148087e-09 2.1704303e-09 -3.6085626e-09 -507.9373 0 1177443 -507.9373 -507.9373 1.4196273e-09 1.1903197e-09 1.9510164e-09 1.1175458e-09 -507.9373 0 Loop time of 2.4662 on 1 procs for 1071 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 = -507.935829863 -507.937296856 -507.937296856 Force two-norm initial, final = 0.576213 2.46087e-12 Force max component initial, final = 0.520568 1.54022e-12 Final line search alpha, max atom move = 1 1.54022e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1514 | 2.1514 | 2.1514 | 0.0 | 87.24 Neigh | 0.11168 | 0.11168 | 0.11168 | 0.0 | 4.53 Comm | 0.052541 | 0.052541 | 0.052541 | 0.0 | 2.13 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.05 Other | | 0.149 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 132 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 : 1177443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177443 -507.88521 -507.88521 216.93637 22.135357 163.51903 465.15473 -507.88521 0 1177500 -507.88593 -507.88593 17.764303 18.978101 27.037174 7.277635 -507.88593 0 1177600 -507.88595 -507.88595 -0.11249863 1.4780063 -0.42425431 -1.3912479 -507.88595 0 1177700 -507.88595 -507.88595 0.26696679 0.27497843 -0.17212945 0.69805138 -507.88595 0 1177800 -507.88595 -507.88595 -0.024911534 0.1229542 -0.018457846 -0.17923096 -507.88595 0 1177890 -507.88595 -507.88595 -3.5572806e-05 0.00019231971 -0.00030334948 4.3113553e-06 -507.88595 0 Loop time of 1.01875 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 = -507.885212695 -507.885945803 -507.885945803 Force two-norm initial, final = 0.405493 5.85412e-07 Force max component initial, final = 0.367226 2.39524e-07 Final line search alpha, max atom move = 1 2.39524e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89046 | 0.89046 | 0.89046 | 0.0 | 87.41 Neigh | 0.043331 | 0.043331 | 0.043331 | 0.0 | 4.25 Comm | 0.022065 | 0.022065 | 0.022065 | 0.0 | 2.17 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.05 Other | | 0.06226 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37426 ave 37426 max 37426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37426 Ave neighs/atom = 322.638 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177890 -507.85295 -507.85295 94.747651 -23.064371 75.01245 232.29487 -507.85295 0 1177900 -507.85309 -507.85309 -8.7337932 -34.862477 2.2139721 6.4471257 -507.85309 0 1178000 -507.85313 -507.85313 -1.0507189 -0.0096072943 -0.70666855 -2.4358807 -507.85313 0 1178100 -507.85313 -507.85313 0.36996732 0.8976995 1.2705673 -1.0583648 -507.85313 0 1178200 -507.85313 -507.85313 1.0406969 0.9245216 1.0498192 1.1477498 -507.85313 0 1178300 -507.85313 -507.85313 -0.12199651 -0.081027397 -0.088482426 -0.19647969 -507.85313 0 1178400 -507.85313 -507.85313 -0.063841247 -0.10043449 0.074210408 -0.16529966 -507.85313 0 1178500 -507.85313 -507.85313 -0.003914022 0.0024750521 -0.007857225 -0.0063598932 -507.85313 0 1178600 -507.85313 -507.85313 -0.00018611437 0.00052629068 0.0013617499 -0.0024463837 -507.85313 0 1178700 -507.85313 -507.85313 -1.295361e-05 -8.3267926e-06 -1.2638643e-05 -1.7895395e-05 -507.85313 0 1178800 -507.85313 -507.85313 1.1827842e-08 -9.881858e-09 4.3320602e-08 2.0447833e-09 -507.85313 0 1178900 -507.85313 -507.85313 -1.9820055e-09 9.9333106e-09 -6.8378071e-09 -9.04152e-09 -507.85313 0 1178980 -507.85313 -507.85313 -2.17378e-08 -9.6652752e-09 -3.092044e-08 -2.4627683e-08 -507.85313 0 Loop time of 2.67178 on 1 procs for 1090 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 = -507.852952004 -507.853130823 -507.853130823 Force two-norm initial, final = 0.200603 3.27361e-11 Force max component initial, final = 0.183422 2.44169e-11 Final line search alpha, max atom move = 1 2.44169e-11 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4104 | 2.4104 | 2.4104 | 0.0 | 90.22 Neigh | 0.021403 | 0.021403 | 0.021403 | 0.0 | 0.80 Comm | 0.048965 | 0.048965 | 0.048965 | 0.0 | 1.83 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 0.05 Other | | 0.1894 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178980 -507.83882 -507.83882 -24.788904 -51.880746 -23.164911 0.67894613 -507.83882 0 1179000 -507.83884 -507.83884 1.4145629 2.6674673 -2.4257512 4.0019727 -507.83884 0 1179100 -507.83885 -507.83885 -3.5897072 -3.7348774 -5.6872471 -1.346997 -507.83885 0 1179200 -507.83885 -507.83885 -2.1927017 -2.8885912 -1.0270795 -2.6624343 -507.83885 0 1179300 -507.83885 -507.83885 -0.42731478 -0.25480966 -0.37248005 -0.65465462 -507.83885 0 1179400 -507.83885 -507.83885 -0.00016541668 -0.00033167139 -0.00055777988 0.00039320123 -507.83885 0 1179496 -507.83885 -507.83885 -1.3286363e-05 -6.4797669e-05 4.5276669e-05 -2.0338088e-05 -507.83885 0 Loop time of 2.29199 on 1 procs for 516 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 = -507.838823863 -507.838846033 -507.838846033 Force two-norm initial, final = 0.0496623 6.45583e-08 Force max component initial, final = 0.040969 5.11694e-08 Final line search alpha, max atom move = 1 5.11694e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1068 | 2.1068 | 2.1068 | 0.0 | 91.92 Neigh | 0.01012 | 0.01012 | 0.01012 | 0.0 | 0.44 Comm | 0.077999 | 0.077999 | 0.077999 | 0.0 | 3.40 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.00 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.03 Other | | 0.09629 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179496 -507.84388 -507.84388 -138.18296 -80.699613 -116.89554 -216.95374 -507.84388 0 1179500 -507.84408 -507.84408 -155.13176 -266.70975 -90.12204 -108.5635 -507.84408 0 1179600 -507.84418 -507.84418 -3.3964185 -1.4496104 -8.0484782 -0.69116685 -507.84418 0 1179700 -507.84418 -507.84418 -0.27884413 -0.54895327 0.23913482 -0.52671394 -507.84418 0 1179800 -507.84418 -507.84418 0.00080263262 -0.0033531798 0.020786306 -0.015025229 -507.84418 0 1179900 -507.84418 -507.84418 -1.694142e-06 6.4480204e-05 -2.1750851e-07 -6.9345121e-05 -507.84418 0 1180000 -507.84418 -507.84418 2.706104e-10 -3.6386275e-08 9.7588441e-09 2.7439262e-08 -507.84418 0 1180092 -507.84418 -507.84418 4.25682e-09 6.5731934e-09 8.8924264e-09 -2.6951598e-09 -507.84418 0 Loop time of 1.75974 on 1 procs for 596 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 = -507.843884024 -507.844179604 -507.844179604 Force two-norm initial, final = 0.2182 9.76285e-12 Force max component initial, final = 0.17132 7.02121e-12 Final line search alpha, max atom move = 1 7.02121e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5722 | 1.5722 | 1.5722 | 0.0 | 89.34 Neigh | 0.055594 | 0.055594 | 0.055594 | 0.0 | 3.16 Comm | 0.026151 | 0.026151 | 0.026151 | 0.0 | 1.49 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.04 Other | | 0.1049 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1180092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180092 -507.86954 -507.86954 -211.75213 -48.940373 -193.89816 -392.41785 -507.86954 0 1180100 -507.87017 -507.87017 103.32231 31.780492 -26.232851 304.41929 -507.87017 0 1180200 -507.87041 -507.87041 -9.5552676 -7.7012608 -14.473566 -6.4909763 -507.87041 0 1180300 -507.87041 -507.87041 0.2578813 0.38932523 0.04741304 0.33690563 -507.87041 0 1180400 -507.87041 -507.87041 -0.0051195779 -0.0099159479 -0.0099885574 0.0045457716 -507.87041 0 1180500 -507.87041 -507.87041 -3.6999051e-05 -0.00032501053 0.0002666959 -5.268252e-05 -507.87041 0 1180600 -507.87041 -507.87041 7.2729676e-08 3.1441056e-07 6.3795058e-07 -7.3417211e-07 -507.87041 0 1180700 -507.87041 -507.87041 -2.4226251e-08 -4.5732808e-08 -1.7152712e-08 -9.7932329e-09 -507.87041 0 1180800 -507.87041 -507.87041 -9.2781666e-11 -3.0528823e-09 7.4465953e-10 2.0298777e-09 -507.87041 0 1180815 -507.87041 -507.87041 -4.4390839e-09 -3.4169744e-09 -5.9961833e-09 -3.904094e-09 -507.87041 0 Loop time of 1.52172 on 1 procs for 723 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.869540212 -507.870413846 -507.870413846 Force two-norm initial, final = 0.370323 7.26326e-12 Force max component initial, final = 0.309839 4.73352e-12 Final line search alpha, max atom move = 1 4.73352e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3627 | 1.3627 | 1.3627 | 0.0 | 89.55 Neigh | 0.033195 | 0.033195 | 0.033195 | 0.0 | 2.18 Comm | 0.033497 | 0.033497 | 0.033497 | 0.0 | 2.20 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.06 Other | | 0.09125 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1180815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180815 -507.91526 -507.91526 -252.973 28.449261 -265.47396 -521.89429 -507.91526 0 1180900 -507.91676 -507.91676 21.34278 35.290509 -8.6111023 37.348934 -507.91676 0 1181000 -507.91679 -507.91679 0.81683492 -2.6643291 2.952909 2.1619248 -507.91679 0 1181100 -507.91679 -507.91679 -0.24618833 -0.42987402 -0.19500682 -0.11368417 -507.91679 0 1181200 -507.91679 -507.91679 -1.2125631 -0.92982393 -1.0844166 -1.6234488 -507.91679 0 1181300 -507.91679 -507.91679 -0.006607312 -0.0099581944 -0.006894406 -0.0029693357 -507.91679 0 1181393 -507.91679 -507.91679 0.00071779859 0.00091581007 0.0005675133 0.00067007241 -507.91679 0 Loop time of 1.33577 on 1 procs for 578 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 = -507.91526045 -507.916794317 -507.916794317 Force two-norm initial, final = 0.492657 1.04831e-06 Force max component initial, final = 0.411985 7.22756e-07 Final line search alpha, max atom move = 1 7.22756e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1464 | 1.1464 | 1.1464 | 0.0 | 85.82 Neigh | 0.071296 | 0.071296 | 0.071296 | 0.0 | 5.34 Comm | 0.027324 | 0.027324 | 0.027324 | 0.0 | 2.05 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.05 Other | | 0.08995 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 91 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 : 1181393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181393 -507.97687 -507.97687 -197.85559 222.64988 -327.78112 -488.43554 -507.97687 0 1181400 -507.97787 -507.97787 -31.937147 -45.700812 -36.628386 -13.482243 -507.97787 0 1181500 -507.97822 -507.97822 1.688729 5.2553742 -14.487604 14.298417 -507.97822 0 1181600 -507.97822 -507.97822 3.8462234 4.542766 2.314871 4.6810332 -507.97822 0 1181700 -507.97823 -507.97823 -2.9816015 -3.8929863 -2.3921999 -2.6596182 -507.97823 0 1181800 -507.97823 -507.97823 1.328081 0.9397678 1.8559998 1.1884755 -507.97823 0 1181900 -507.97823 -507.97823 0.05133883 0.077147819 -0.09315864 0.17002731 -507.97823 0 1181979 -507.97823 -507.97823 -0.041747935 0.011282374 -0.087408128 -0.049118052 -507.97823 0 Loop time of 1.21584 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.976867841 -507.978226842 -507.978226842 Force two-norm initial, final = 0.523287 0.000123441 Force max component initial, final = 0.385476 6.89779e-05 Final line search alpha, max atom move = 1 6.89779e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0703 | 1.0703 | 1.0703 | 0.0 | 88.03 Neigh | 0.048142 | 0.048142 | 0.048142 | 0.0 | 3.96 Comm | 0.025759 | 0.025759 | 0.025759 | 0.0 | 2.12 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.05 Other | | 0.07087 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1181979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181979 -508.0399 -508.0399 -31.789173 533.28433 -367.88757 -260.76429 -508.0399 0 1182000 -508.0404 -508.0404 5.7336281 -2.3178974 1.5932842 17.925498 -508.0404 0 1182100 -508.04044 -508.04044 -4.6486248 -4.1197137 -8.0207997 -1.8053609 -508.04044 0 1182200 -508.04044 -508.04044 -0.40337529 1.1210566 0.53318796 -2.8643704 -508.04044 0 1182300 -508.04044 -508.04044 1.5898263 0.63725411 2.3054403 1.8267846 -508.04044 0 1182400 -508.04044 -508.04044 0.0010358197 0.010880481 -0.0047221688 -0.0030508534 -508.04044 0 1182500 -508.04044 -508.04044 -5.3301877e-05 -2.9890449e-05 -3.521414e-05 -9.4801044e-05 -508.04044 0 1182600 -508.04044 -508.04044 3.6662136e-07 7.6017747e-07 1.5365741e-07 1.8602919e-07 -508.04044 0 1182700 -508.04044 -508.04044 -1.4573872e-08 -3.5542367e-08 -2.1765403e-08 1.3586154e-08 -508.04044 0 1182714 -508.04044 -508.04044 -7.6963768e-09 -1.1379895e-08 4.313689e-09 -1.6022924e-08 -508.04044 0 Loop time of 1.58738 on 1 procs for 735 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.039900216 -508.040437147 -508.040437147 Force two-norm initial, final = 0.560764 1.80242e-11 Force max component initial, final = 0.420793 1.26438e-11 Final line search alpha, max atom move = 1 1.26438e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.413 | 1.413 | 1.413 | 0.0 | 89.02 Neigh | 0.045629 | 0.045629 | 0.045629 | 0.0 | 2.87 Comm | 0.032585 | 0.032585 | 0.032585 | 0.0 | 2.05 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.06 Other | | 0.09505 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182714 -508.0903 -508.0903 18.716685 652.23767 -396.60091 -199.48671 -508.0903 0 1182800 -508.09067 -508.09067 -3.4536499 -0.92733934 -4.2797115 -5.1538989 -508.09067 0 1182900 -508.09067 -508.09067 1.260217 0.70915264 -0.69627028 3.7677687 -508.09067 0 1183000 -508.09067 -508.09067 0.15644345 -1.0281176 1.5815841 -0.08413624 -508.09067 0 1183100 -508.09068 -508.09068 -0.35186132 -0.23383764 -0.7064068 -0.11533954 -508.09068 0 1183200 -508.09068 -508.09068 -0.0084330986 -0.0084931721 -0.009042111 -0.0077640126 -508.09068 0 1183300 -508.09068 -508.09068 -9.0923217e-07 1.9077273e-06 -3.2714408e-06 -1.3639831e-06 -508.09068 0 1183400 -508.09068 -508.09068 -5.7344532e-08 -7.0178334e-08 2.1801727e-07 -3.1987253e-07 -508.09068 0 1183448 -508.09068 -508.09068 -1.5232607e-09 2.635204e-09 -8.4472208e-11 -7.1205139e-09 -508.09068 0 Loop time of 1.86794 on 1 procs for 734 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 = -508.090301842 -508.090675125 -508.090675125 Force two-norm initial, final = 0.627153 8.23482e-12 Force max component initial, final = 0.514628 5.61869e-12 Final line search alpha, max atom move = 1 5.61869e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6369 | 1.6369 | 1.6369 | 0.0 | 87.63 Neigh | 0.094791 | 0.094791 | 0.094791 | 0.0 | 5.07 Comm | 0.031901 | 0.031901 | 0.031901 | 0.0 | 1.71 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.04 Other | | 0.1033 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183448 -508.12296 -508.12296 -10.319635 633.95425 -408.24103 -256.67212 -508.12296 0 1183500 -508.12339 -508.12339 -18.701784 -21.725294 -18.042178 -16.337879 -508.12339 0 1183600 -508.12341 -508.12341 -3.1963772 -1.1948393 -3.1078142 -5.2864781 -508.12341 0 1183700 -508.12341 -508.12341 -0.99888177 1.1174039 -1.0644466 -3.0496026 -508.12341 0 1183800 -508.12341 -508.12341 0.10424786 0.16886983 0.1254148 0.018458943 -508.12341 0 1183862 -508.12341 -508.12341 -0.0050636732 0.025129523 -0.04099661 0.00067606719 -508.12341 0 Loop time of 1.93169 on 1 procs for 414 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 = -508.122964144 -508.123414344 -508.123414344 Force two-norm initial, final = 0.633289 4.44835e-05 Force max component initial, final = 0.500193 3.23523e-05 Final line search alpha, max atom move = 1 3.23523e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6414 | 1.6414 | 1.6414 | 0.0 | 84.97 Neigh | 0.16463 | 0.16463 | 0.16463 | 0.0 | 8.52 Comm | 0.043317 | 0.043317 | 0.043317 | 0.0 | 2.24 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.03 Other | | 0.0817 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 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 : 1183862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183862 -508.1366 -508.1366 -28.137827 582.42657 -397.61024 -269.22981 -508.1366 0 1183900 -508.13701 -508.13701 6.2966564 -2.7081963 17.189334 4.4088318 -508.13701 0 1184000 -508.13704 -508.13704 -1.4000704 3.0560458 -4.276848 -2.9794089 -508.13704 0 1184100 -508.13704 -508.13704 0.45014791 1.3047685 1.4074241 -1.3617489 -508.13704 0 1184200 -508.13704 -508.13704 -0.068357603 -0.57078458 0.59975476 -0.23404298 -508.13704 0 1184300 -508.13704 -508.13704 -0.00849502 0.035040229 0.025258902 -0.085784191 -508.13704 0 1184391 -508.13704 -508.13704 0.00022254818 -0.00028757394 0.00054267709 0.00041254139 -508.13704 0 Loop time of 1.58226 on 1 procs for 529 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 = -508.136604252 -508.137039658 -508.137039658 Force two-norm initial, final = 0.599868 6.21181e-07 Force max component initial, final = 0.459515 4.28219e-07 Final line search alpha, max atom move = 1 4.28219e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3907 | 1.3907 | 1.3907 | 0.0 | 87.89 Neigh | 0.034192 | 0.034192 | 0.034192 | 0.0 | 2.16 Comm | 0.025288 | 0.025288 | 0.025288 | 0.0 | 1.60 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.04 Other | | 0.1313 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184391 -508.13038 -508.13038 7.5504193 534.00762 -363.03948 -148.31688 -508.13038 0 1184400 -508.13052 -508.13052 11.026515 -31.635297 26.44897 38.265872 -508.13052 0 1184500 -508.13056 -508.13056 0.37199987 0.2298471 1.0046197 -0.11846718 -508.13056 0 1184600 -508.13056 -508.13056 -0.34710337 -0.61021224 -0.85672235 0.42562447 -508.13056 0 1184700 -508.13056 -508.13056 -0.0092714783 -0.0084479753 -0.010781174 -0.008585286 -508.13056 0 1184800 -508.13056 -508.13056 1.5540978e-05 -1.6836404e-05 3.5315211e-05 2.8144126e-05 -508.13056 0 1184900 -508.13056 -508.13056 -2.0125644e-09 -4.1689787e-09 7.2786262e-09 -9.1473407e-09 -508.13056 0 1184976 -508.13056 -508.13056 -6.0877761e-09 -4.425417e-09 -8.8124336e-09 -5.0254777e-09 -508.13056 0 Loop time of 1.37873 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.13037857 -508.130557039 -508.130557039 Force two-norm initial, final = 0.52382 1.11898e-11 Force max component initial, final = 0.421287 6.95352e-12 Final line search alpha, max atom move = 1 6.95352e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2419 | 1.2419 | 1.2419 | 0.0 | 90.08 Neigh | 0.017235 | 0.017235 | 0.017235 | 0.0 | 1.25 Comm | 0.028225 | 0.028225 | 0.028225 | 0.0 | 2.05 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.05 Other | | 0.09047 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37122 ave 37122 max 37122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37122 Ave neighs/atom = 320.017 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184976 -508.1031 -508.1031 80.731751 447.40392 -301.88846 96.679794 -508.1031 0 1185000 -508.10329 -508.10329 -4.3691231 -17.043 39.373293 -35.437663 -508.10329 0 1185100 -508.1033 -508.1033 -0.7816497 -6.8709995 -0.1651898 4.6912402 -508.1033 0 1185200 -508.1033 -508.1033 2.2642294 3.2657097 0.23729148 3.289687 -508.1033 0 1185300 -508.1033 -508.1033 0.4070298 0.95268618 -0.96669294 1.2350962 -508.1033 0 1185400 -508.1033 -508.1033 0.066964954 0.044812688 0.076357749 0.079724424 -508.1033 0 1185485 -508.1033 -508.1033 0.0089008249 -0.0059459818 0.029775924 0.0028725321 -508.1033 0 Loop time of 1.21843 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.103104206 -508.103297743 -508.103297743 Force two-norm initial, final = 0.435823 2.42024e-05 Force max component initial, final = 0.352955 2.34959e-05 Final line search alpha, max atom move = 1 2.34959e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0901 | 1.0901 | 1.0901 | 0.0 | 89.46 Neigh | 0.022325 | 0.022325 | 0.022325 | 0.0 | 1.83 Comm | 0.025542 | 0.025542 | 0.025542 | 0.0 | 2.10 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.06 Other | | 0.07969 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37118 ave 37118 max 37118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37118 Ave neighs/atom = 319.983 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185485 -508.05595 -508.05595 156.77255 289.93125 -219.64248 400.02889 -508.05595 0 1185500 -508.05691 -508.05691 -77.67542 -149.65739 97.434217 -180.80309 -508.05691 0 1185600 -508.05709 -508.05709 1.6475797 3.0190057 1.921759 0.0019742962 -508.05709 0 1185700 -508.05709 -508.05709 0.16561534 -3.1625599 0.61908666 3.0403193 -508.05709 0 1185800 -508.05709 -508.05709 1.584817 1.3319074 2.4155659 1.0069778 -508.05709 0 1185900 -508.05709 -508.05709 -0.0025538937 -0.037820621 -0.0084843234 0.038643263 -508.05709 0 1186000 -508.05709 -508.05709 -0.00021150622 0.004459534 -0.0024607518 -0.0026333008 -508.05709 0 1186100 -508.05709 -508.05709 0.00012659392 -0.001709223 0.0028973427 -0.00080833788 -508.05709 0 1186200 -508.05709 -508.05709 1.1318258e-05 2.1337985e-05 6.3296154e-06 6.2871732e-06 -508.05709 0 1186300 -508.05709 -508.05709 -5.9033277e-07 -6.8303915e-07 -6.5398841e-07 -4.3397074e-07 -508.05709 0 1186381 -508.05709 -508.05709 -4.8564329e-09 -3.1776782e-09 -6.3531206e-09 -5.0384999e-09 -508.05709 0 Loop time of 2.15119 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.055950412 -508.057092854 -508.057092854 Force two-norm initial, final = 0.448777 8.10507e-12 Force max component initial, final = 0.315605 5.01382e-12 Final line search alpha, max atom move = 1 5.01382e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9273 | 1.9273 | 1.9273 | 0.0 | 89.59 Neigh | 0.036267 | 0.036267 | 0.036267 | 0.0 | 1.69 Comm | 0.044488 | 0.044488 | 0.044488 | 0.0 | 2.07 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.06 Other | | 0.1417 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37122 ave 37122 max 37122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37122 Ave neighs/atom = 320.017 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186381 -507.99332 -507.99332 180.00016 83.841011 -169.18334 625.3428 -507.99332 0 1186400 -507.99528 -507.99528 62.855927 62.698479 45.38656 80.48274 -507.99528 0 1186500 -507.99557 -507.99557 9.2144808 -7.3662462 22.614905 12.394784 -507.99557 0 1186600 -507.99558 -507.99558 -0.22261161 -0.1717532 -0.025617631 -0.470464 -507.99558 0 1186700 -507.99558 -507.99558 -0.039947173 -0.18570077 0.040845601 0.025013646 -507.99558 0 1186800 -507.99558 -507.99558 0.0015366242 -0.0014416864 -0.0027365617 0.0087881209 -507.99558 0 1186900 -507.99558 -507.99558 1.3278645e-07 3.0757637e-07 5.6531642e-07 -4.7453343e-07 -507.99558 0 1187000 -507.99558 -507.99558 1.0310156e-07 2.330576e-07 1.4206377e-07 -6.5816681e-08 -507.99558 0 1187040 -507.99558 -507.99558 7.1441284e-09 7.6405496e-09 4.7819666e-09 9.0098691e-09 -507.99558 0 Loop time of 1.76206 on 1 procs for 659 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 = -507.993323136 -507.995576196 -507.995576196 Force two-norm initial, final = 0.551557 1.28904e-11 Force max component initial, final = 0.493462 7.10933e-12 Final line search alpha, max atom move = 1 7.10933e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5494 | 1.5494 | 1.5494 | 0.0 | 87.93 Neigh | 0.056911 | 0.056911 | 0.056911 | 0.0 | 3.23 Comm | 0.035025 | 0.035025 | 0.035025 | 0.0 | 1.99 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.05 Other | | 0.1197 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37150 ave 37150 max 37150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37150 Ave neighs/atom = 320.259 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 : 1187040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187040 -507.91766 -507.91766 129.95683 -146.4885 -168.14768 704.50669 -507.91766 0 1187100 -507.92011 -507.92011 37.904826 62.176901 13.116829 38.420748 -507.92011 0 1187200 -507.92015 -507.92015 0.93521386 3.0204079 -3.0367337 2.8219674 -507.92015 0 1187300 -507.92015 -507.92015 0.053679997 0.11035269 -0.025149189 0.075836487 -507.92015 0 1187400 -507.92015 -507.92015 -0.00037084578 0.0049351433 0.001795623 -0.0078433036 -507.92015 0 1187500 -507.92015 -507.92015 -0.00032255092 -0.00047058918 -0.00056435208 6.7288509e-05 -507.92015 0 1187600 -507.92015 -507.92015 -8.1771707e-08 -1.0304064e-07 -7.0678249e-08 -7.1596236e-08 -507.92015 0 1187673 -507.92015 -507.92015 8.0567806e-10 -1.9793483e-08 1.9656091e-09 2.0244908e-08 -507.92015 0 Loop time of 1.6455 on 1 procs for 633 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 = -507.917655779 -507.920146897 -507.920146897 Force two-norm initial, final = 0.619785 2.25734e-11 Force max component initial, final = 0.556066 1.59774e-11 Final line search alpha, max atom move = 1 1.59774e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4376 | 1.4376 | 1.4376 | 0.0 | 87.37 Neigh | 0.039465 | 0.039465 | 0.039465 | 0.0 | 2.40 Comm | 0.036058 | 0.036058 | 0.036058 | 0.0 | 2.19 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.05 Other | | 0.1313 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37158 ave 37158 max 37158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37158 Ave neighs/atom = 320.328 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 : 1187673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187673 -507.82811 -507.82811 79.219658 -319.95945 -157.81755 715.43598 -507.82811 0 1187700 -507.83027 -507.83027 -49.989523 -81.631918 -64.328349 -4.0083025 -507.83027 0 1187800 -507.83044 -507.83044 -1.8406032 -4.9767006 5.95575 -6.5008591 -507.83044 0 1187900 -507.83045 -507.83045 0.67145876 0.90640194 1.713443 -0.60546865 -507.83045 0 1188000 -507.83045 -507.83045 0.052464041 1.0582856 0.35553685 -1.2564304 -507.83045 0 1188100 -507.83045 -507.83045 -0.003197126 -0.0053370161 -0.0015513333 -0.0027030288 -507.83045 0 1188154 -507.83045 -507.83045 -0.00020336082 -4.3509863e-05 -0.00038576723 -0.00018080537 -507.83045 0 Loop time of 1.33807 on 1 procs for 481 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 = -507.828112877 -507.830445827 -507.830445827 Force two-norm initial, final = 0.663746 3.55743e-07 Force max component initial, final = 0.564812 3.04597e-07 Final line search alpha, max atom move = 1 3.04597e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.178 | 1.178 | 1.178 | 0.0 | 88.04 Neigh | 0.055799 | 0.055799 | 0.055799 | 0.0 | 4.17 Comm | 0.02619 | 0.02619 | 0.02619 | 0.0 | 1.96 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.05 Other | | 0.07725 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37250 ave 37250 max 37250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37250 Ave neighs/atom = 321.121 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 : 1188154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188154 -507.72554 -507.72554 63.642549 -426.87143 -129.68524 747.48432 -507.72554 0 1188200 -507.72787 -507.72787 -13.838233 -35.021423 -7.3641422 0.87086622 -507.72787 0 1188300 -507.72803 -507.72803 3.7197741 3.5715377 3.8504706 3.7373141 -507.72803 0 1188400 -507.72803 -507.72803 -0.61064267 -0.69558196 -0.42656032 -0.70978574 -507.72803 0 1188500 -507.72803 -507.72803 -0.00084861015 0.0043768688 -0.0051118936 -0.0018108056 -507.72803 0 1188600 -507.72803 -507.72803 -4.3633568e-06 2.192886e-06 -1.2118978e-05 -3.1639787e-06 -507.72803 0 1188630 -507.72803 -507.72803 -8.1787477e-07 -5.4305431e-07 -4.6353716e-07 -1.4470329e-06 -507.72803 0 Loop time of 1.18608 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.725535519 -507.728030638 -507.728030638 Force two-norm initial, final = 0.719093 1.50909e-09 Force max component initial, final = 0.590214 1.1424e-09 Final line search alpha, max atom move = 1 1.1424e-09 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0393 | 1.0393 | 1.0393 | 0.0 | 87.63 Neigh | 0.045219 | 0.045219 | 0.045219 | 0.0 | 3.81 Comm | 0.02544 | 0.02544 | 0.02544 | 0.0 | 2.14 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.05 Other | | 0.07535 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188630 -507.61595 -507.61595 96.06059 -475.99465 -96.823149 860.99956 -507.61595 0 1188700 -507.61944 -507.61944 1.9421734 0.68902095 0.28583411 4.851665 -507.61944 0 1188800 -507.61948 -507.61948 -0.42224566 1.0477427 0.69294256 -3.0074223 -507.61948 0 1188900 -507.61948 -507.61948 -0.17934107 -0.57303996 0.70547597 -0.67045923 -507.61948 0 1189000 -507.61948 -507.61948 -0.081261968 0.12631085 -0.3360133 -0.034083451 -507.61948 0 1189100 -507.61948 -507.61948 -0.0010719479 0.00048415828 0.0037517069 -0.0074517089 -507.61948 0 1189200 -507.61948 -507.61948 -0.00081553789 -0.0022219676 -0.00081391289 0.00058926681 -507.61948 0 1189300 -507.61948 -507.61948 -5.7916616e-06 2.2922638e-05 4.0255139e-08 -4.0337878e-05 -507.61948 0 1189400 -507.61948 -507.61948 2.3684415e-06 2.2945833e-06 2.3572472e-06 2.453494e-06 -507.61948 0 1189500 -507.61948 -507.61948 1.2994417e-08 3.6256618e-08 7.2438217e-09 -4.51719e-09 -507.61948 0 1189600 -507.61948 -507.61948 -7.4999233e-10 7.1692562e-09 -1.8687213e-08 9.2679794e-09 -507.61948 0 1189608 -507.61948 -507.61948 -5.7419182e-09 -1.0691538e-08 -7.7338679e-09 1.1996518e-09 -507.61948 0 Loop time of 2.44933 on 1 procs for 978 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 = -507.615947628 -507.619482366 -507.619482366 Force two-norm initial, final = 0.818307 1.05775e-11 Force max component initial, final = 0.679964 8.44737e-12 Final line search alpha, max atom move = 1 8.44737e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1697 | 2.1697 | 2.1697 | 0.0 | 88.58 Neigh | 0.030636 | 0.030636 | 0.030636 | 0.0 | 1.25 Comm | 0.06409 | 0.06409 | 0.06409 | 0.0 | 2.62 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 0.06 Other | | 0.1832 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 1189608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189608 -507.6606 -507.6606 -37.58067 -68.557454 268.29553 -312.48009 -507.6606 0 1189700 -507.66099 -507.66099 7.8033182 19.129431 -13.418138 17.698662 -507.66099 0 1189800 -507.661 -507.661 -0.18761467 -3.7941297 1.1096623 2.1216233 -507.661 0 1189900 -507.661 -507.661 0.57697034 -0.6942045 0.56548022 1.8596353 -507.661 0 1190000 -507.661 -507.661 0.24186982 0.83850729 0.044150782 -0.1570486 -507.661 0 1190100 -507.661 -507.661 0.0024503572 0.0077211632 -0.011267203 0.010897112 -507.661 0 1190200 -507.661 -507.661 8.1637317e-07 2.1017255e-05 8.2617273e-06 -2.6829863e-05 -507.661 0 1190300 -507.661 -507.661 6.6220914e-08 -3.3821854e-07 -8.955311e-07 1.4324124e-06 -507.661 0 1190333 -507.661 -507.661 -1.4969554e-07 -4.7642903e-07 -1.0545782e-07 1.3280022e-07 -507.661 0 Loop time of 1.77727 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.660597249 -507.660998075 -507.660998075 Force two-norm initial, final = 0.338567 4.00714e-10 Force max component initial, final = 0.246841 3.76336e-10 Final line search alpha, max atom move = 1 3.76336e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.56 | 1.56 | 1.56 | 0.0 | 87.78 Neigh | 0.061502 | 0.061502 | 0.061502 | 0.0 | 3.46 Comm | 0.038662 | 0.038662 | 0.038662 | 0.0 | 2.18 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.05 Other | | 0.1159 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 1190333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190333 -507.55489 -507.55489 90.11994 -518.186 -82.52293 871.06875 -507.55489 0 1190400 -507.55858 -507.55858 1.0093489 12.061557 -13.822172 4.7886617 -507.55858 0 1190500 -507.55864 -507.55864 -2.4949149 -1.6292066 -0.090753864 -5.7647844 -507.55864 0 1190600 -507.55864 -507.55864 0.21926141 1.043306 -0.57036836 0.18484657 -507.55864 0 1190700 -507.55864 -507.55864 -0.59818778 -0.63158397 -0.55884366 -0.6041357 -507.55864 0 1190800 -507.55864 -507.55864 0.035681869 0.055256488 0.057688598 -0.00589948 -507.55864 0 1190900 -507.55864 -507.55864 8.3418507e-06 -0.00077321555 0.00086280349 -6.4562385e-05 -507.55864 0 1191000 -507.55864 -507.55864 -5.5885581e-05 1.0132221e-05 -0.0002112279 3.3438938e-05 -507.55864 0 1191100 -507.55864 -507.55864 -4.0314481e-08 -3.9426126e-07 -7.8037578e-08 3.5135539e-07 -507.55864 0 1191200 -507.55864 -507.55864 3.5676416e-08 1.0739295e-07 2.8873501e-08 -2.9237206e-08 -507.55864 0 1191300 -507.55864 -507.55864 -2.6690126e-09 -6.0806226e-10 1.0584298e-09 -8.4574052e-09 -507.55864 0 1191400 -507.55864 -507.55864 4.1990413e-10 2.0490837e-09 2.2165997e-09 -3.0059709e-09 -507.55864 0 1191445 -507.55864 -507.55864 1.930821e-09 1.9573342e-09 -7.8451813e-10 4.619647e-09 -507.55864 0 Loop time of 3.02168 on 1 procs for 1112 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 = -507.554891782 -507.558642268 -507.558642268 Force two-norm initial, final = 0.84171 4.34436e-12 Force max component initial, final = 0.688031 3.64854e-12 Final line search alpha, max atom move = 1 3.64854e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6959 | 2.6959 | 2.6959 | 0.0 | 89.22 Neigh | 0.058699 | 0.058699 | 0.058699 | 0.0 | 1.94 Comm | 0.070728 | 0.070728 | 0.070728 | 0.0 | 2.34 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0014374 | 0.0014374 | 0.0014374 | 0.0 | 0.05 Other | | 0.1946 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 1191445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191445 -507.46046 -507.46046 27.606575 -579.88358 -117.00992 779.71323 -507.46046 0 1191500 -507.46356 -507.46356 -41.140421 -3.1999068 -51.538499 -68.682857 -507.46356 0 1191600 -507.46366 -507.46366 0.49140362 -0.67909479 6.6326355 -4.4793299 -507.46366 0 1191700 -507.46367 -507.46367 0.15367612 1.7449788 3.761864 -5.0458145 -507.46367 0 1191800 -507.46367 -507.46367 1.2920671 1.6072733 1.690267 0.57866114 -507.46367 0 1191900 -507.46367 -507.46367 0.037985421 -0.045729959 0.05628849 0.10339773 -507.46367 0 1192000 -507.46367 -507.46367 -0.00016947937 0.00012525844 -0.00033981204 -0.00029388451 -507.46367 0 1192100 -507.46367 -507.46367 -8.3997637e-05 -0.00015307744 9.4814885e-06 -0.00010839696 -507.46367 0 1192200 -507.46367 -507.46367 1.1945264e-08 9.1885099e-08 -9.8646481e-08 4.2597173e-08 -507.46367 0 1192286 -507.46367 -507.46367 -1.596713e-08 -2.5425152e-09 -7.6456928e-09 -3.7713183e-08 -507.46367 0 Loop time of 2.24853 on 1 procs for 841 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 = -507.460462821 -507.463668426 -507.463668426 Force two-norm initial, final = 0.808723 3.38827e-11 Force max component initial, final = 0.61604 2.97934e-11 Final line search alpha, max atom move = 1 2.97934e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9401 | 1.9401 | 1.9401 | 0.0 | 86.28 Neigh | 0.12522 | 0.12522 | 0.12522 | 0.0 | 5.57 Comm | 0.04755 | 0.04755 | 0.04755 | 0.0 | 2.11 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.05 Other | | 0.1344 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 134 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 : 1192286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192286 -507.37535 -507.37535 -50.251148 -597.24156 -157.79174 604.27985 -507.37535 0 1192300 -507.37717 -507.37717 7.560645 11.27547 -26.226681 37.633146 -507.37717 0 1192400 -507.37747 -507.37747 -16.137875 -16.511226 -26.694717 -5.2076833 -507.37747 0 1192500 -507.37747 -507.37747 -2.966835 0.69030319 -5.108123 -4.4826851 -507.37747 0 1192600 -507.37747 -507.37747 -0.083255669 -0.057673465 -0.32614035 0.13404681 -507.37747 0 1192700 -507.37747 -507.37747 -0.0031830493 0.0025108768 0.0067858862 -0.018845911 -507.37747 0 1192800 -507.37747 -507.37747 -0.0021367851 -0.0019960952 -0.00182071 -0.0025935502 -507.37747 0 1192896 -507.37747 -507.37747 -4.6726226e-05 0.00012118259 0.00020294364 -0.0004643049 -507.37747 0 Loop time of 1.88946 on 1 procs for 610 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 = -507.375350457 -507.377474054 -507.377474054 Force two-norm initial, final = 0.710773 4.14197e-07 Force max component initial, final = 0.477543 3.66883e-07 Final line search alpha, max atom move = 1 3.66883e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6279 | 1.6279 | 1.6279 | 0.0 | 86.16 Neigh | 0.076826 | 0.076826 | 0.076826 | 0.0 | 4.07 Comm | 0.044058 | 0.044058 | 0.044058 | 0.0 | 2.33 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.016417 | 0.016417 | 0.016417 | 0.0 | 0.87 Other | | 0.124 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192896 -507.30093 -507.30093 -69.610349 -512.85626 -168.95993 472.98514 -507.30093 0 1192900 -507.30153 -507.30153 625.87191 1113.6721 123.47453 640.46904 -507.30153 0 1193000 -507.30231 -507.30231 -6.3283955 3.9127455 -4.027431 -18.870501 -507.30231 0 1193100 -507.30231 -507.30231 0.22150721 0.36369399 0.056948917 0.24387872 -507.30231 0 1193200 -507.30231 -507.30231 0.0085028141 0.0016833972 0.00094544204 0.022879603 -507.30231 0 1193300 -507.30231 -507.30231 -0.0091406329 -0.0041853597 -0.003883225 -0.019353314 -507.30231 0 1193400 -507.30231 -507.30231 -1.0499509e-08 -8.9386615e-08 6.5075224e-08 -7.1871355e-09 -507.30231 0 1193473 -507.30231 -507.30231 -2.2525586e-08 -1.9084703e-08 -2.1018773e-08 -2.7473283e-08 -507.30231 0 Loop time of 1.96457 on 1 procs for 577 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 = -507.300927015 -507.302309802 -507.302309802 Force two-norm initial, final = 0.58975 4.11487e-11 Force max component initial, final = 0.405355 2.17124e-11 Final line search alpha, max atom move = 1 2.17124e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7165 | 1.7165 | 1.7165 | 0.0 | 87.37 Neigh | 0.084947 | 0.084947 | 0.084947 | 0.0 | 4.32 Comm | 0.03878 | 0.03878 | 0.03878 | 0.0 | 1.97 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.04 Other | | 0.1235 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193473 -507.24039 -507.24039 -42.401809 -354.42712 -153.08379 380.30548 -507.24039 0 1193500 -507.24117 -507.24117 -11.63716 -33.73412 9.0762373 -10.253599 -507.24117 0 1193600 -507.24126 -507.24126 -0.91067922 -4.4006687 -0.06931251 1.7379436 -507.24126 0 1193700 -507.24127 -507.24127 -3.7745244 -2.6828632 -4.1006006 -4.5401094 -507.24127 0 1193800 -507.24127 -507.24127 -0.094070498 0.099499233 -0.56396974 0.18225901 -507.24127 0 1193900 -507.24127 -507.24127 -0.00094164381 -0.0046687405 -0.0014207031 0.0032645121 -507.24127 0 1194000 -507.24127 -507.24127 -8.1913043e-05 -9.9476328e-05 7.4883689e-05 -0.00022114649 -507.24127 0 1194100 -507.24127 -507.24127 -1.058488e-06 4.7731401e-06 -1.4044173e-05 6.095569e-06 -507.24127 0 1194200 -507.24127 -507.24127 2.1764645e-08 4.3926507e-08 1.1880138e-08 9.4872903e-09 -507.24127 0 1194242 -507.24127 -507.24127 -7.3035428e-09 -7.233433e-09 -5.4389368e-09 -9.2382586e-09 -507.24127 0 Loop time of 1.62797 on 1 procs for 769 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 = -507.24039084 -507.241265572 -507.241265572 Force two-norm initial, final = 0.446947 1.18126e-11 Force max component initial, final = 0.300624 7.30223e-12 Final line search alpha, max atom move = 1 7.30223e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4564 | 1.4564 | 1.4564 | 0.0 | 89.46 Neigh | 0.038424 | 0.038424 | 0.038424 | 0.0 | 2.36 Comm | 0.036857 | 0.036857 | 0.036857 | 0.0 | 2.26 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.05 Other | | 0.09536 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194242 -507.19655 -507.19655 7.1975977 -165.90861 -117.44184 304.94324 -507.19655 0 1194300 -507.19704 -507.19704 2.8863515 1.7534608 3.4241294 3.4814642 -507.19704 0 1194400 -507.19705 -507.19705 3.2630152 2.0227734 4.3053564 3.4609158 -507.19705 0 1194500 -507.19705 -507.19705 2.1163491 1.0282784 1.6912511 3.6295177 -507.19705 0 1194600 -507.19705 -507.19705 -1.5776522 -1.3072113 -1.1836428 -2.2421025 -507.19705 0 1194700 -507.19705 -507.19705 0.0094180232 0.022987971 0.01138869 -0.0061225907 -507.19705 0 1194800 -507.19705 -507.19705 0.00075182954 0.0011167532 -0.00011561475 0.0012543502 -507.19705 0 1194900 -507.19705 -507.19705 0.00013310333 7.6644671e-05 0.00019587368 0.00012679165 -507.19705 0 1195000 -507.19705 -507.19705 4.9684988e-07 -2.5666856e-07 -1.9093838e-07 1.9381566e-06 -507.19705 0 1195064 -507.19705 -507.19705 -8.5830391e-09 -6.2091894e-09 8.2109872e-10 -2.0361027e-08 -507.19705 0 Loop time of 1.915 on 1 procs for 822 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 = -507.196547262 -507.197050878 -507.197050878 Force two-norm initial, final = 0.304653 2.19396e-11 Force max component initial, final = 0.241078 1.60966e-11 Final line search alpha, max atom move = 1 1.60966e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7621 | 1.7621 | 1.7621 | 0.0 | 92.02 Neigh | 0.014215 | 0.014215 | 0.014215 | 0.0 | 0.74 Comm | 0.034005 | 0.034005 | 0.034005 | 0.0 | 1.78 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.05 Other | | 0.1035 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 1195064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195064 -507.17069 -507.17069 37.874785 -30.954431 -70.417307 214.99609 -507.17069 0 1195100 -507.17089 -507.17089 -0.96348343 -2.1612329 -3.1471356 2.4179182 -507.17089 0 1195200 -507.1709 -507.1709 -1.1774765 -1.0629175 -2.4654085 -0.0041034913 -507.1709 0 1195281 -507.1709 -507.1709 0.00034061035 -0.050586533 -0.0029699439 0.054578307 -507.1709 0 Loop time of 0.662789 on 1 procs for 217 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 = -507.170690681 -507.170897499 -507.170897499 Force two-norm initial, final = 0.189277 6.09249e-05 Force max component initial, final = 0.169989 4.31536e-05 Final line search alpha, max atom move = 1 4.31536e-05 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58685 | 0.58685 | 0.58685 | 0.0 | 88.54 Neigh | 0.02266 | 0.02266 | 0.02266 | 0.0 | 3.42 Comm | 0.010091 | 0.010091 | 0.010091 | 0.0 | 1.52 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.04 Other | | 0.0429 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 1195281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195281 -507.16222 -507.16222 38.046329 32.71718 -19.047857 100.46966 -507.16222 0 1195300 -507.16224 -507.16224 -0.40635714 -0.65313471 -2.2440013 1.6780646 -507.16224 0 1195400 -507.16225 -507.16225 -0.38739301 -0.16977492 -0.55793389 -0.43447023 -507.16225 0 1195500 -507.16225 -507.16225 -0.00077761709 -0.0021231075 -0.0004036388 0.00019389504 -507.16225 0 1195600 -507.16225 -507.16225 -9.923787e-06 -1.0853348e-05 -1.1730493e-05 -7.1875198e-06 -507.16225 0 1195700 -507.16225 -507.16225 -1.2996837e-08 3.0901745e-08 -1.4101848e-09 -6.8482072e-08 -507.16225 0 1195800 -507.16225 -507.16225 -1.8415682e-08 -8.3420745e-09 -2.8673731e-08 -1.8231241e-08 -507.16225 0 1195861 -507.16225 -507.16225 1.8968009e-09 1.55775e-09 -4.1460848e-10 4.5472611e-09 -507.16225 0 Loop time of 2.05745 on 1 procs for 580 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 = -507.1622161 -507.162245227 -507.162245227 Force two-norm initial, final = 0.0867169 4.28621e-12 Force max component initial, final = 0.0794457 3.59577e-12 Final line search alpha, max atom move = 1 3.59577e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9101 | 1.9101 | 1.9101 | 0.0 | 92.84 Neigh | 0.0045962 | 0.0045962 | 0.0045962 | 0.0 | 0.22 Comm | 0.03912 | 0.03912 | 0.03912 | 0.0 | 1.90 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.04 Other | | 0.1026 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195861 -507.17128 -507.17128 33.833897 95.339425 31.477441 -25.315176 -507.17128 0 1195900 -507.17132 -507.17132 0.36254836 1.2787958 -1.2050362 1.0138855 -507.17132 0 1196000 -507.17132 -507.17132 0.46514711 -1.1915716 1.8074203 0.77959256 -507.17132 0 1196100 -507.17132 -507.17132 0.41815646 -0.3876515 1.155019 0.48710184 -507.17132 0 1196200 -507.17132 -507.17132 0.400069 0.006829732 1.1439956 0.049381657 -507.17132 0 1196300 -507.17132 -507.17132 0.098398287 0.026456875 0.15736753 0.11137046 -507.17132 0 1196400 -507.17132 -507.17132 -0.013786136 -0.034845247 0.016330729 -0.022843889 -507.17132 0 1196500 -507.17132 -507.17132 0.0015980196 0.0003297118 0.0049668025 -0.00050245553 -507.17132 0 1196600 -507.17132 -507.17132 -1.6356147e-06 -8.9131115e-06 4.5680763e-06 -5.6180901e-07 -507.17132 0 1196700 -507.17132 -507.17132 -1.890206e-08 -6.623428e-08 4.3062131e-09 5.2218868e-09 -507.17132 0 1196716 -507.17132 -507.17132 2.33153e-09 4.5201984e-11 8.2078932e-11 6.867309e-09 -507.17132 0 Loop time of 2.50172 on 1 procs for 855 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 = -507.171280379 -507.171321135 -507.171321135 Force two-norm initial, final = 0.0875869 1.59564e-11 Force max component initial, final = 0.075393 5.43064e-12 Final line search alpha, max atom move = 1 5.43064e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2354 | 2.2354 | 2.2354 | 0.0 | 89.35 Neigh | 0.009974 | 0.009974 | 0.009974 | 0.0 | 0.40 Comm | 0.064088 | 0.064088 | 0.064088 | 0.0 | 2.56 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.04 Other | | 0.1911 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196716 -507.19987 -507.19987 25.768276 165.40168 75.456752 -163.5536 -507.19987 0 1196800 -507.20013 -507.20013 -15.865955 -17.918307 -20.071292 -9.6082653 -507.20013 0 1196900 -507.20013 -507.20013 -1.9294627 -0.54640367 -1.7286467 -3.5133379 -507.20013 0 1197000 -507.20013 -507.20013 -0.031160347 -0.38966723 -0.18015554 0.47634172 -507.20013 0 1197100 -507.20013 -507.20013 -0.071355724 -0.1557646 -0.0030927686 -0.055209802 -507.20013 0 1197200 -507.20013 -507.20013 -0.00016470671 -0.00025975451 -6.8833671e-05 -0.00016553195 -507.20013 0 1197300 -507.20013 -507.20013 -1.802119e-08 3.2685674e-08 3.87663e-09 -9.0625875e-08 -507.20013 0 1197364 -507.20013 -507.20013 5.7254791e-09 -3.0549072e-08 4.6161165e-10 4.7263898e-08 -507.20013 0 Loop time of 1.35658 on 1 procs for 648 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.199871481 -507.200134859 -507.200134859 Force two-norm initial, final = 0.206052 5.04442e-11 Force max component initial, final = 0.130796 3.73758e-11 Final line search alpha, max atom move = 1 3.73758e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2082 | 1.2082 | 1.2082 | 0.0 | 89.06 Neigh | 0.037246 | 0.037246 | 0.037246 | 0.0 | 2.75 Comm | 0.028229 | 0.028229 | 0.028229 | 0.0 | 2.08 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.06 Other | | 0.08201 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197364 -507.24889 -507.24889 43.600015 308.00578 109.04711 -286.25285 -507.24889 0 1197400 -507.24951 -507.24951 5.814019 -0.98093657 20.258966 -1.8359725 -507.24951 0 1197500 -507.24954 -507.24954 0.50141305 0.24093947 0.61975885 0.64354083 -507.24954 0 1197600 -507.24954 -507.24954 0.42125522 0.54685181 0.11626368 0.60065017 -507.24954 0 1197700 -507.24954 -507.24954 0.18849028 0.060929729 0.57198813 -0.067447037 -507.24954 0 1197800 -507.24954 -507.24954 0.0010210581 -0.027305311 0.0080977462 0.022270739 -507.24954 0 1197900 -507.24954 -507.24954 -9.6185339e-05 -0.0010054918 -0.001025675 0.0017426108 -507.24954 0 1198000 -507.24954 -507.24954 3.9744571e-05 -0.00014983798 5.7843539e-05 0.00021122816 -507.24954 0 1198100 -507.24954 -507.24954 0.00010146142 3.9876273e-05 1.1955395e-05 0.00025255259 -507.24954 0 1198200 -507.24954 -507.24954 -4.9300299e-09 -2.6487668e-08 -8.3888676e-08 9.5586254e-08 -507.24954 0 1198300 -507.24954 -507.24954 3.882322e-09 5.646788e-09 3.0191596e-09 2.9810185e-09 -507.24954 0 1198302 -507.24954 -507.24954 -1.487648e-08 -1.5613432e-08 6.4762306e-09 -3.5492238e-08 -507.24954 0 Loop time of 2.0119 on 1 procs for 938 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 = -507.248894161 -507.249535434 -507.249535434 Force two-norm initial, final = 0.359735 3.12981e-11 Force max component initial, final = 0.243547 2.80655e-11 Final line search alpha, max atom move = 1 2.80655e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8221 | 1.8221 | 1.8221 | 0.0 | 90.57 Neigh | 0.028372 | 0.028372 | 0.028372 | 0.0 | 1.41 Comm | 0.039871 | 0.039871 | 0.039871 | 0.0 | 1.98 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.06 Other | | 0.1201 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198302 -507.31702 -507.31702 61.878028 458.78626 127.90675 -401.05893 -507.31702 0 1198400 -507.31815 -507.31815 7.4288709 -12.482056 4.633803 30.134866 -507.31815 0 1198500 -507.31817 -507.31817 -0.67677496 -0.55726099 0.46637098 -1.9394349 -507.31817 0 1198600 -507.31817 -507.31817 0.22267458 0.23218501 0.17698588 0.25885285 -507.31817 0 1198700 -507.31817 -507.31817 0.037826444 0.062593391 0.03802059 0.012865351 -507.31817 0 1198800 -507.31817 -507.31817 0.034686777 0.093839081 0.046024668 -0.035803417 -507.31817 0 1198900 -507.31817 -507.31817 0.010034872 0.0021987217 -0.01708357 0.044989463 -507.31817 0 1199000 -507.31817 -507.31817 0.0088076792 0.0051964203 0.011895809 0.0093308081 -507.31817 0 1199093 -507.31817 -507.31817 -1.0940203e-05 -1.8945219e-05 -1.7532884e-05 3.6574934e-06 -507.31817 0 Loop time of 1.96759 on 1 procs for 791 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 = -507.317023491 -507.318169146 -507.318169146 Force two-norm initial, final = 0.511891 2.32167e-08 Force max component initial, final = 0.362732 1.49749e-08 Final line search alpha, max atom move = 1 1.49749e-08 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.727 | 1.727 | 1.727 | 0.0 | 87.77 Neigh | 0.078086 | 0.078086 | 0.078086 | 0.0 | 3.97 Comm | 0.03719 | 0.03719 | 0.03719 | 0.0 | 1.89 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.05 Other | | 0.1242 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1199093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199093 -507.40155 -507.40155 54.678589 562.7542 127.41778 -526.1362 -507.40155 0 1199100 -507.40282 -507.40282 45.856329 56.573248 10.761203 70.234538 -507.40282 0 1199200 -507.40336 -507.40336 -4.6584022 3.2716709 -9.927172 -7.3197056 -507.40336 0 1199300 -507.40336 -507.40336 -1.4364305 -5.1887508 -2.1815274 3.0609867 -507.40336 0 1199400 -507.40336 -507.40336 1.0947995 0.13414246 0.34981936 2.8004366 -507.40336 0 1199500 -507.40336 -507.40336 0.029627804 0.034208815 -0.0090592477 0.063733844 -507.40336 0 1199600 -507.40336 -507.40336 -0.010305453 -0.012856878 -0.0033928695 -0.014666611 -507.40336 0 1199700 -507.40336 -507.40336 -3.4306482e-05 0.00028318373 -2.4468909e-05 -0.00036163426 -507.40336 0 1199800 -507.40336 -507.40336 -4.2090356e-08 -1.1536639e-06 1.0296215e-06 -2.2286672e-09 -507.40336 0 1199840 -507.40336 -507.40336 -1.9572981e-06 -2.0431107e-06 -2.099405e-06 -1.7293787e-06 -507.40336 0 Loop time of 1.6021 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 = -507.401547128 -507.403361415 -507.403361415 Force two-norm initial, final = 0.641377 2.69196e-09 Force max component initial, final = 0.444871 1.65946e-09 Final line search alpha, max atom move = 1 1.65946e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4338 | 1.4338 | 1.4338 | 0.0 | 89.49 Neigh | 0.036828 | 0.036828 | 0.036828 | 0.0 | 2.30 Comm | 0.032985 | 0.032985 | 0.032985 | 0.0 | 2.06 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.05 Other | | 0.09748 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1199840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199840 -507.49962 -507.49962 5.014038 590.65108 106.32776 -681.93673 -507.49962 0 1199900 -507.50228 -507.50228 -78.559837 -16.724759 -181.67572 -37.279028 -507.50228 0 1200000 -507.50237 -507.50237 7.9053982 11.15812 0.91223153 11.645843 -507.50237 0 1200100 -507.50237 -507.50237 0.54203032 0.3453223 0.80014859 0.48062007 -507.50237 0 1200200 -507.50237 -507.50237 -0.056833495 -0.025729217 -0.069498236 -0.075273034 -507.50237 0 1200300 -507.50237 -507.50237 0.006864752 0.0061228124 0.008782548 0.0056888957 -507.50237 0 1200400 -507.50237 -507.50237 4.3018748e-05 7.2670954e-05 -2.0179307e-07 5.6587083e-05 -507.50237 0 1200500 -507.50237 -507.50237 3.3895709e-07 -4.3354919e-06 1.2510271e-06 4.101336e-06 -507.50237 0 1200600 -507.50237 -507.50237 4.3633518e-09 -3.8652958e-09 6.1973474e-09 1.0758004e-08 -507.50237 0 1200611 -507.50237 -507.50237 -6.6098325e-08 -2.7427924e-09 8.7474406e-08 -2.8302659e-07 -507.50237 0 Loop time of 1.74105 on 1 procs for 771 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 = -507.499616728 -507.502370535 -507.502370535 Force two-norm initial, final = 0.748101 2.35443e-10 Force max component initial, final = 0.538997 2.23725e-10 Final line search alpha, max atom move = 1 2.23725e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5578 | 1.5578 | 1.5578 | 0.0 | 89.47 Neigh | 0.051896 | 0.051896 | 0.051896 | 0.0 | 2.98 Comm | 0.034274 | 0.034274 | 0.034274 | 0.0 | 1.97 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.05 Other | | 0.096 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1200611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200611 -507.60994 -507.60994 -97.240963 519.5779 71.591924 -882.89271 -507.60994 0 1200700 -507.61385 -507.61385 34.438583 25.829387 2.7282194 74.758143 -507.61385 0 1200800 -507.61395 -507.61395 -2.0332016 -2.3322645 -2.319055 -1.4482853 -507.61395 0 1200900 -507.61395 -507.61395 -0.33998741 -0.49730642 -0.22065162 -0.30200418 -507.61395 0 1201000 -507.61395 -507.61395 -0.0012040784 -0.0043610006 -0.02150474 0.022253505 -507.61395 0 1201053 -507.61395 -507.61395 0.00098958289 0.00078866174 0.00066794028 0.0015121466 -507.61395 0 Loop time of 1.04985 on 1 procs for 442 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.60993865 -507.613950866 -507.613950866 Force two-norm initial, final = 0.848521 1.44946e-06 Force max component initial, final = 0.697672 1.19503e-06 Final line search alpha, max atom move = 1 1.19503e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8755 | 0.8755 | 0.8755 | 0.0 | 83.39 Neigh | 0.089095 | 0.089095 | 0.089095 | 0.0 | 8.49 Comm | 0.024327 | 0.024327 | 0.024327 | 0.0 | 2.32 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.05 Other | | 0.06024 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201053 -507.73086 -507.73086 -114.38655 495.45013 72.985457 -911.59522 -507.73086 0 1201100 -507.73416 -507.73416 -73.081966 -83.49866 -161.31275 25.565518 -507.73416 0 1201200 -507.7344 -507.7344 28.267722 45.999138 35.831689 2.9723392 -507.7344 0 1201300 -507.73444 -507.73444 7.7677043 14.245855 10.637084 -1.5798253 -507.73444 0 1201400 -507.73445 -507.73445 -3.5024642 -1.8769702 -1.5156221 -7.1148003 -507.73445 0 1201500 -507.73445 -507.73445 -0.77540692 1.2355954 -2.4972711 -1.0645451 -507.73445 0 1201600 -507.73445 -507.73445 -0.30517405 -1.0876306 -0.6540689 0.82617739 -507.73445 0 1201700 -507.73445 -507.73445 1.6239643 1.6001631 2.2723332 0.99939674 -507.73445 0 1201800 -507.73445 -507.73445 -0.51645959 0.47152914 -1.1160546 -0.90485325 -507.73445 0 1201900 -507.73445 -507.73445 -0.23970728 0.10389659 -0.42314563 -0.39987279 -507.73445 0 1202000 -507.73445 -507.73445 -0.0069791466 0.0079123195 0.014859673 -0.043709433 -507.73445 0 1202100 -507.73445 -507.73445 0.00063806952 0.00063596094 0.0015092551 -0.00023100747 -507.73445 0 1202200 -507.73445 -507.73445 -1.8763108e-06 3.6703301e-05 -1.1946633e-05 -3.03856e-05 -507.73445 0 1202281 -507.73445 -507.73445 8.8719324e-08 1.3465856e-07 5.0905625e-08 8.0593791e-08 -507.73445 0 Loop time of 2.84802 on 1 procs for 1228 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 = -507.730860792 -507.734448017 -507.734448017 Force two-norm initial, final = 0.856175 1.32337e-10 Force max component initial, final = 0.720129 1.06328e-10 Final line search alpha, max atom move = 1 1.06328e-10 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3367 | 2.3367 | 2.3367 | 0.0 | 82.05 Neigh | 0.28566 | 0.28566 | 0.28566 | 0.0 | 10.03 Comm | 0.066468 | 0.066468 | 0.066468 | 0.0 | 2.33 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 Modify | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.05 Other | | 0.1575 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 358 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202281 -507.85061 -507.85061 -43.833671 510.77946 113.54943 -755.8299 -507.85061 0 1202300 -507.85258 -507.85258 30.291041 26.429925 -68.794802 133.238 -507.85258 0 1202400 -507.85287 -507.85287 -3.9348087 -2.15521 -6.2303036 -3.4189126 -507.85287 0 1202500 -507.85287 -507.85287 -1.8174286 -1.5554592 -1.2066465 -2.69018 -507.85287 0 1202600 -507.85287 -507.85287 0.082047641 -0.0036584901 0.11320736 0.13659406 -507.85287 0 1202700 -507.85287 -507.85287 -0.00032465095 -0.0064879949 -0.0015578477 0.0070718897 -507.85287 0 1202800 -507.85287 -507.85287 8.2479371e-07 1.1144505e-05 1.0054472e-05 -1.8724596e-05 -507.85287 0 1202900 -507.85287 -507.85287 -2.1740853e-08 2.2497134e-09 -3.2653048e-08 -3.4819223e-08 -507.85287 0 1203000 -507.85287 -507.85287 -1.9363077e-09 -7.3493337e-10 -4.2445979e-09 -8.293919e-10 -507.85287 0 1203100 -507.85287 -507.85287 4.3047358e-09 2.649297e-09 5.0175731e-09 5.2473372e-09 -507.85287 0 1203103 -507.85287 -507.85287 5.524397e-10 3.6242348e-09 1.0692507e-09 -3.0361664e-09 -507.85287 0 Loop time of 1.93781 on 1 procs for 822 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 = -507.850609481 -507.852874236 -507.852874236 Force two-norm initial, final = 0.751871 4.09798e-12 Force max component initial, final = 0.596931 2.8613e-12 Final line search alpha, max atom move = 1 2.8613e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7417 | 1.7417 | 1.7417 | 0.0 | 89.88 Neigh | 0.042292 | 0.042292 | 0.042292 | 0.0 | 2.18 Comm | 0.049582 | 0.049582 | 0.049582 | 0.0 | 2.56 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.05 Other | | 0.103 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203103 -507.95892 -507.95892 -52.431592 414.69953 139.4809 -711.4752 -507.95892 0 1203200 -507.96083 -507.96083 -39.374224 -13.098282 -43.88826 -61.13613 -507.96083 0 1203300 -507.96088 -507.96088 5.9528029 -3.2411439 1.5085277 19.591025 -507.96088 0 1203400 -507.96088 -507.96088 3.1999575 2.2036037 3.6740836 3.722185 -507.96088 0 1203500 -507.96088 -507.96088 0.038068211 -0.16765546 -0.084459794 0.36631989 -507.96088 0 1203600 -507.96088 -507.96088 -0.071043582 -0.20661706 -0.080883502 0.074369819 -507.96088 0 1203700 -507.96088 -507.96088 0.019008236 -0.018647954 0.034030616 0.041642046 -507.96088 0 1203800 -507.96088 -507.96088 0.012066159 -0.0016748443 0.0067304401 0.031142882 -507.96088 0 1203900 -507.96088 -507.96088 -5.003425e-05 -5.0901008e-05 -5.4462005e-05 -4.4739737e-05 -507.96088 0 1204000 -507.96088 -507.96088 9.6371665e-08 7.6122123e-08 9.9895511e-08 1.1309736e-07 -507.96088 0 1204002 -507.96088 -507.96088 2.0841147e-08 4.388542e-07 -1.1095524e-08 -3.6523524e-07 -507.96088 0 Loop time of 2.59605 on 1 procs for 899 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 = -507.958917661 -507.960882495 -507.960882495 Force two-norm initial, final = 0.683817 4.56482e-10 Force max component initial, final = 0.561824 3.46439e-10 Final line search alpha, max atom move = 1 3.46439e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1947 | 2.1947 | 2.1947 | 0.0 | 84.54 Neigh | 0.23282 | 0.23282 | 0.23282 | 0.0 | 8.97 Comm | 0.048135 | 0.048135 | 0.048135 | 0.0 | 1.85 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.04 Other | | 0.1191 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37230 ave 37230 max 37230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37230 Ave neighs/atom = 320.948 Neighbor list builds = 221 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 : 1204002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204002 -508.05315 -508.05315 -118.91583 239.06179 153.15835 -748.96764 -508.05315 0 1204100 -508.05529 -508.05529 -4.5231613 -6.1362842 -6.4182384 -1.0149613 -508.05529 0 1204200 -508.0553 -508.0553 0.43534792 -0.20418082 -0.14627371 1.6564983 -508.0553 0 1204280 -508.0553 -508.0553 -0.17335332 0.20065721 -0.27988646 -0.4408307 -508.0553 0 Loop time of 0.638136 on 1 procs for 278 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.053154245 -508.055302573 -508.055302573 Force two-norm initial, final = 0.658726 0.000446406 Force max component initial, final = 0.591356 0.000348112 Final line search alpha, max atom move = 1 0.000348112 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52906 | 0.52906 | 0.52906 | 0.0 | 82.91 Neigh | 0.057913 | 0.057913 | 0.057913 | 0.0 | 9.08 Comm | 0.01486 | 0.01486 | 0.01486 | 0.0 | 2.33 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.05 Other | | 0.03593 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204280 -508.13294 -508.13294 -202.48428 -8.0724796 155.93442 -755.3148 -508.13294 0 1204300 -508.13486 -508.13486 158.1251 39.604413 203.38377 231.38712 -508.13486 0 1204400 -508.13508 -508.13508 -11.434841 -11.415944 -6.8676513 -16.020926 -508.13508 0 1204500 -508.13508 -508.13508 -1.8357158 2.6923324 -6.9269671 -1.2725126 -508.13508 0 1204600 -508.13508 -508.13508 1.481528 1.9094717 1.6114141 0.92369824 -508.13508 0 1204700 -508.13508 -508.13508 0.00069404937 -0.00094466436 -0.0047050623 0.0077318748 -508.13508 0 1204800 -508.13508 -508.13508 -0.00036316733 -0.0080779312 0.0055449527 0.0014434765 -508.13508 0 1204900 -508.13508 -508.13508 4.190643e-06 -5.1613149e-06 -1.0700425e-05 2.8433669e-05 -508.13508 0 1205000 -508.13508 -508.13508 -2.445894e-08 7.6215132e-07 -8.2930521e-07 -6.2229313e-09 -508.13508 0 1205100 -508.13508 -508.13508 -2.7281417e-08 1.3218002e-08 -4.565201e-08 -4.9410243e-08 -508.13508 0 1205168 -508.13508 -508.13508 2.0072007e-09 -1.4155563e-09 -9.6305239e-10 8.400211e-09 -508.13508 0 Loop time of 2.47363 on 1 procs for 888 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 = -508.13294376 -508.135084138 -508.135084138 Force two-norm initial, final = 0.635131 8.49191e-12 Force max component initial, final = 0.59627 6.63197e-12 Final line search alpha, max atom move = 1 6.63197e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2143 | 2.2143 | 2.2143 | 0.0 | 89.52 Neigh | 0.05608 | 0.05608 | 0.05608 | 0.0 | 2.27 Comm | 0.066555 | 0.066555 | 0.066555 | 0.0 | 2.69 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.04 Other | | 0.1354 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 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 : 1205168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205168 -508.19699 -508.19699 -257.21655 -274.29568 148.57655 -645.93052 -508.19699 0 1205200 -508.19833 -508.19833 -19.607456 -35.514558 40.130797 -63.438606 -508.19833 0 1205300 -508.1985 -508.1985 -1.6466132 0.0018106596 19.422748 -24.364398 -508.1985 0 1205400 -508.19851 -508.19851 -0.79585832 0.91529055 0.80132355 -4.1041891 -508.19851 0 1205500 -508.19851 -508.19851 1.3590877 2.6587506 -0.168469 1.5869815 -508.19851 0 1205600 -508.19851 -508.19851 -0.83876726 -1.2762614 -0.6103353 -0.62970508 -508.19851 0 1205700 -508.19851 -508.19851 -0.0095655945 -0.021276417 -0.032058359 0.024637993 -508.19851 0 1205800 -508.19851 -508.19851 -0.0079685076 -0.018443506 -0.0015234382 -0.0039385787 -508.19851 0 1205900 -508.19851 -508.19851 -6.8922761e-05 0.00013039761 9.3730592e-05 -0.00043089648 -508.19851 0 1206000 -508.19851 -508.19851 -1.6355396e-08 -2.868517e-08 -2.1149092e-08 7.6807328e-10 -508.19851 0 1206072 -508.19851 -508.19851 7.0383457e-09 7.9021124e-09 3.6935427e-09 9.5193818e-09 -508.19851 0 Loop time of 2.24965 on 1 procs for 904 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 = -508.196993514 -508.198509862 -508.198509862 Force two-norm initial, final = 0.585979 1.16242e-11 Force max component initial, final = 0.509813 7.51346e-12 Final line search alpha, max atom move = 1 7.51346e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9698 | 1.9698 | 1.9698 | 0.0 | 87.56 Neigh | 0.095928 | 0.095928 | 0.095928 | 0.0 | 4.26 Comm | 0.044944 | 0.044944 | 0.044944 | 0.0 | 2.00 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.05 Other | | 0.1376 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 1206072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206072 -508.2417 -508.2417 -233.52961 -477.84168 169.43279 -392.17993 -508.2417 0 1206100 -508.24223 -508.24223 -13.0938 -30.908178 -12.820466 4.4472438 -508.24223 0 1206200 -508.24227 -508.24227 1.2709695 0.50745555 0.45966361 2.8457892 -508.24227 0 1206300 -508.24227 -508.24227 2.3717683 0.71897721 0.70857538 5.6877522 -508.24227 0 1206400 -508.24227 -508.24227 0.35650617 0.032538109 0.6845936 0.3523868 -508.24227 0 1206500 -508.24227 -508.24227 0.14303709 -0.020392582 0.62446007 -0.17495622 -508.24227 0 1206600 -508.24227 -508.24227 -0.012464903 -0.032883547 0.001111068 -0.005622231 -508.24227 0 1206700 -508.24227 -508.24227 -0.00024845706 -0.00019499887 -0.00029304776 -0.00025732456 -508.24227 0 1206800 -508.24227 -508.24227 9.9202944e-07 1.0293089e-06 9.915595e-07 9.5521993e-07 -508.24227 0 1206900 -508.24227 -508.24227 1.6429838e-08 6.8637406e-08 -2.2212704e-10 -1.9125766e-08 -508.24227 0 1207000 -508.24227 -508.24227 -3.6156328e-09 -6.960008e-11 -7.563799e-10 -1.0020919e-08 -508.24227 0 1207100 -508.24227 -508.24227 2.0495561e-08 2.2745627e-08 2.9854944e-08 8.8861132e-09 -508.24227 0 1207139 -508.24227 -508.24227 -3.8346272e-09 -1.6254993e-09 -5.0982913e-09 -4.7800909e-09 -508.24227 0 Loop time of 3.01434 on 1 procs for 1067 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 = -508.241704338 -508.242270702 -508.242270702 Force two-norm initial, final = 0.513748 5.98881e-12 Force max component initial, final = 0.377065 4.02189e-12 Final line search alpha, max atom move = 1 4.02189e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6537 | 2.6537 | 2.6537 | 0.0 | 88.04 Neigh | 0.072392 | 0.072392 | 0.072392 | 0.0 | 2.40 Comm | 0.064312 | 0.064312 | 0.064312 | 0.0 | 2.13 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.01 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.05 Other | | 0.2223 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207139 -508.26268 -508.26268 -123.18566 -563.90042 234.05481 -39.711365 -508.26268 0 1207200 -508.26279 -508.26279 -0.23280047 -0.2999473 -0.38086026 -0.017593841 -508.26279 0 1207300 -508.26279 -508.26279 -0.77054037 -0.46020145 -1.3882246 -0.46319504 -508.26279 0 1207400 -508.26279 -508.26279 -1.2569966 0.10130095 -2.8575465 -1.0147442 -508.26279 0 1207500 -508.26279 -508.26279 -0.052417868 0.16737124 -0.2541539 -0.070470939 -508.26279 0 1207600 -508.26279 -508.26279 0.0026145756 0.009680548 0.002543361 -0.0043801823 -508.26279 0 1207700 -508.26279 -508.26279 -4.5952822e-06 -2.3597605e-05 -6.7747679e-06 1.6586527e-05 -508.26279 0 1207800 -508.26279 -508.26279 1.9082851e-09 -1.7319716e-08 1.2698355e-08 1.0346216e-08 -508.26279 0 1207872 -508.26279 -508.26279 6.7536283e-09 -6.3247336e-09 1.1016002e-08 1.5569616e-08 -508.26279 0 Loop time of 1.79308 on 1 procs for 733 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 = -508.262682802 -508.262790458 -508.262790458 Force two-norm initial, final = 0.483352 2.18215e-11 Force max component initial, final = 0.444902 1.2283e-11 Final line search alpha, max atom move = 1 1.2283e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6273 | 1.6273 | 1.6273 | 0.0 | 90.75 Neigh | 0.0090098 | 0.0090098 | 0.0090098 | 0.0 | 0.50 Comm | 0.036158 | 0.036158 | 0.036158 | 0.0 | 2.02 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.05 Other | | 0.1195 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207872 -508.2582 -508.2582 -7.7705662 -562.6235 291.10589 248.20592 -508.2582 0 1207900 -508.25849 -508.25849 10.992953 20.093662 6.4816108 6.4035864 -508.25849 0 1208000 -508.25851 -508.25851 3.1530763 5.7039532 2.672448 1.0828277 -508.25851 0 1208100 -508.25851 -508.25851 -0.85382261 -2.6989592 0.3456898 -0.20819845 -508.25851 0 1208200 -508.25851 -508.25851 -0.62326858 0.38588978 -0.86973149 -1.385964 -508.25851 0 1208300 -508.25851 -508.25851 -0.006591912 0.029361902 -0.022315034 -0.026822604 -508.25851 0 1208400 -508.25851 -508.25851 -0.0093452615 -0.023966413 -0.0011292532 -0.0029401178 -508.25851 0 1208500 -508.25851 -508.25851 -0.0015888723 -0.0025556423 -0.0008945053 -0.0013164691 -508.25851 0 1208600 -508.25851 -508.25851 4.2677956e-07 -1.5202175e-07 -6.6393627e-07 2.0962967e-06 -508.25851 0 1208700 -508.25851 -508.25851 1.3261419e-07 2.0892766e-07 1.0204579e-07 8.6869118e-08 -508.25851 0 1208734 -508.25851 -508.25851 1.2047032e-09 1.6957351e-09 7.6410314e-10 1.1542713e-09 -508.25851 0 Loop time of 3.2289 on 1 procs for 862 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 = -508.258203674 -508.258510797 -508.258510797 Force two-norm initial, final = 0.540969 4.21194e-12 Force max component initial, final = 0.443863 1.33816e-12 Final line search alpha, max atom move = 1 1.33816e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8642 | 2.8642 | 2.8642 | 0.0 | 88.71 Neigh | 0.076435 | 0.076435 | 0.076435 | 0.0 | 2.37 Comm | 0.08221 | 0.08221 | 0.08221 | 0.0 | 2.55 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.03 Other | | 0.2047 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208734 -508.22877 -508.22877 46.052084 -556.69263 315.57821 379.27068 -508.22877 0 1208800 -508.22926 -508.22926 -0.20919116 7.4107734 0.29591641 -8.3342633 -508.22926 0 1208900 -508.22927 -508.22927 -0.85546735 -0.74025973 0.65167052 -2.4778129 -508.22927 0 1209000 -508.22927 -508.22927 2.9585259 2.6416988 2.6593625 3.5745164 -508.22927 0 1209100 -508.22927 -508.22927 0.3546127 0.338928 -0.13525222 0.86016231 -508.22927 0 1209200 -508.22927 -508.22927 -0.00027881142 -0.00095292507 -0.0019879559 0.0021044467 -508.22927 0 1209300 -508.22927 -508.22927 -1.2354564e-05 8.0794304e-05 9.8404141e-05 -0.00021626214 -508.22927 0 1209400 -508.22927 -508.22927 -6.6937025e-06 -2.5299869e-06 -1.2301182e-05 -5.2499391e-06 -508.22927 0 1209500 -508.22927 -508.22927 6.5433778e-08 -1.2867486e-08 1.0890885e-07 1.0025997e-07 -508.22927 0 1209600 -508.22927 -508.22927 5.1583318e-09 4.1314881e-09 4.2485704e-09 7.0949369e-09 -508.22927 0 1209611 -508.22927 -508.22927 1.1551702e-09 1.0438473e-11 4.5718198e-10 2.9978902e-09 -508.22927 0 Loop time of 2.04217 on 1 procs for 877 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 = -508.228770187 -508.229270653 -508.229270653 Force two-norm initial, final = 0.59404 2.80363e-12 Force max component initial, final = 0.439186 2.36486e-12 Final line search alpha, max atom move = 1 2.36486e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8206 | 1.8206 | 1.8206 | 0.0 | 89.15 Neigh | 0.041563 | 0.041563 | 0.041563 | 0.0 | 2.04 Comm | 0.037037 | 0.037037 | 0.037037 | 0.0 | 1.81 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.05 Other | | 0.1417 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209611 -508.17494 -508.17494 54.168939 -558.30598 314.43615 406.37665 -508.17494 0 1209700 -508.17546 -508.17546 -0.73272678 -1.3431188 -0.78336172 -0.071699815 -508.17546 0 1209800 -508.17546 -508.17546 -0.96575508 -0.29470603 -1.4452521 -1.1573071 -508.17546 0 1209900 -508.17546 -508.17546 0.0050374431 0.20956448 -0.089066602 -0.10538555 -508.17546 0 1210000 -508.17546 -508.17546 -0.0006758427 5.0250997e-05 0.0064486646 -0.0085264437 -508.17546 0 1210100 -508.17546 -508.17546 -1.2540863e-05 5.5361619e-07 -5.3481258e-07 -3.7641394e-05 -508.17546 0 1210200 -508.17546 -508.17546 -4.0290472e-09 1.6348304e-09 -1.5420143e-08 1.6981712e-09 -508.17546 0 1210300 -508.17546 -508.17546 -1.2837732e-08 -6.8525542e-09 -8.0425621e-09 -2.3618081e-08 -508.17546 0 1210384 -508.17546 -508.17546 5.264325e-10 -3.3375752e-10 1.1815995e-10 1.7948951e-09 -508.17546 0 Loop time of 1.58128 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 = -508.174942321 -508.175457829 -508.175457829 Force two-norm initial, final = 0.605953 2.34133e-12 Force max component initial, final = 0.440473 1.41593e-12 Final line search alpha, max atom move = 1 1.41593e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4234 | 1.4234 | 1.4234 | 0.0 | 90.02 Neigh | 0.029767 | 0.029767 | 0.029767 | 0.0 | 1.88 Comm | 0.032015 | 0.032015 | 0.032015 | 0.0 | 2.02 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.06 Other | | 0.09502 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37466 ave 37466 max 37466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37466 Ave neighs/atom = 322.983 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210384 -508.09991 -508.09991 90.611978 -498.01247 301.94257 467.90584 -508.09991 0 1210400 -508.1005 -508.1005 6.9828818 11.597317 7.4326191 1.918709 -508.1005 0 1210500 -508.10057 -508.10057 0.13471287 -2.4369207 0.83562021 2.0054391 -508.10057 0 1210600 -508.10057 -508.10057 0.5468217 0.26959059 -0.69346931 2.0643438 -508.10057 0 1210700 -508.10057 -508.10057 0.89231324 0.74543438 0.49836844 1.4331369 -508.10057 0 1210800 -508.10057 -508.10057 0.29246706 0.43337337 0.28048818 0.16353962 -508.10057 0 1210900 -508.10057 -508.10057 -0.00048725707 -0.00010441706 -5.2127632e-05 -0.0013052265 -508.10057 0 1211000 -508.10057 -508.10057 -0.00031046491 -0.00048246292 -0.00027201188 -0.00017691993 -508.10057 0 1211100 -508.10057 -508.10057 3.6175392e-08 -7.7348531e-08 2.5347525e-08 1.6052718e-07 -508.10057 0 1211200 -508.10057 -508.10057 -5.1097695e-08 -1.0968107e-07 2.1349171e-08 -6.4961183e-08 -508.10057 0 1211271 -508.10057 -508.10057 -1.1911802e-09 -6.4703183e-09 -4.8384938e-09 7.7352713e-09 -508.10057 0 Loop time of 1.7867 on 1 procs for 887 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.099910817 -508.100574157 -508.100574157 Force two-norm initial, final = 0.599599 8.94361e-12 Force max component initial, final = 0.392918 6.10236e-12 Final line search alpha, max atom move = 1 6.10236e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6213 | 1.6213 | 1.6213 | 0.0 | 90.74 Neigh | 0.020694 | 0.020694 | 0.020694 | 0.0 | 1.16 Comm | 0.035767 | 0.035767 | 0.035767 | 0.0 | 2.00 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.05 Other | | 0.1077 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 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 : 1211271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211271 -508.01384 -508.01384 216.53542 -292.92636 286.9932 655.53942 -508.01384 0 1211300 -508.01514 -508.01514 40.778482 27.300575 51.207458 43.827411 -508.01514 0 1211400 -508.01522 -508.01522 1.0875442 0.79865027 0.62406049 1.8399218 -508.01522 0 1211500 -508.01522 -508.01522 0.15021424 0.18856776 0.1568814 0.10519356 -508.01522 0 1211600 -508.01522 -508.01522 -0.0025798112 -0.0042913241 -0.0013923856 -0.0020557241 -508.01522 0 1211700 -508.01522 -508.01522 2.0190275e-06 6.5701702e-06 1.0068603e-05 -1.0581691e-05 -508.01522 0 1211800 -508.01522 -508.01522 -8.0816065e-09 -2.2135583e-08 -5.5702135e-09 3.460977e-09 -508.01522 0 1211812 -508.01522 -508.01522 3.25898e-09 4.282567e-09 2.8071787e-09 2.6871942e-09 -508.01522 0 Loop time of 1.13666 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.013836723 -508.015220677 -508.015220677 Force two-norm initial, final = 0.631524 5.11078e-12 Force max component initial, final = 0.517233 3.38005e-12 Final line search alpha, max atom move = 1 3.38005e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0055 | 1.0055 | 1.0055 | 0.0 | 88.46 Neigh | 0.038651 | 0.038651 | 0.038651 | 0.0 | 3.40 Comm | 0.024052 | 0.024052 | 0.024052 | 0.0 | 2.12 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.05 Other | | 0.06766 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 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 : 1211812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211812 -507.93295 -507.93295 314.94052 -81.95577 253.19335 773.58399 -507.93295 0 1211900 -507.93494 -507.93494 15.22279 4.9405852 12.878943 27.848841 -507.93494 0 1212000 -507.93495 -507.93495 1.241535 1.0380716 0.0039660644 2.6825672 -507.93495 0 1212100 -507.93495 -507.93495 0.53799214 1.0946654 1.3579254 -0.83861433 -507.93495 0 1212200 -507.93495 -507.93495 -0.0013011383 0.012575158 -0.017234294 0.00075572097 -507.93495 0 1212300 -507.93495 -507.93495 -4.5395104e-05 -5.9483902e-05 -5.7224105e-05 -1.9477304e-05 -507.93495 0 1212400 -507.93495 -507.93495 1.20846e-08 -1.5897658e-08 1.12015e-07 -5.9863537e-08 -507.93495 0 1212488 -507.93495 -507.93495 -5.3620935e-09 4.0925317e-09 -7.0992088e-09 -1.3079603e-08 -507.93495 0 Loop time of 1.45439 on 1 procs for 676 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.93295173 -507.934951504 -507.934951504 Force two-norm initial, final = 0.674436 1.33578e-11 Force max component initial, final = 0.610468 1.03217e-11 Final line search alpha, max atom move = 1 1.03217e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2775 | 1.2775 | 1.2775 | 0.0 | 87.84 Neigh | 0.058705 | 0.058705 | 0.058705 | 0.0 | 4.04 Comm | 0.030996 | 0.030996 | 0.030996 | 0.0 | 2.13 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.05 Other | | 0.0863 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 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 : 1212488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212488 -507.86692 -507.86692 275.75152 -20.206945 199.18874 648.27277 -507.86692 0 1212500 -507.86808 -507.86808 -93.709559 65.295259 -129.31607 -217.10786 -507.86808 0 1212600 -507.86834 -507.86834 0.53897863 0.76205925 -0.77908159 1.6339582 -507.86834 0 1212700 -507.86834 -507.86834 0.33270556 0.23276458 0.28991844 0.47543366 -507.86834 0 1212800 -507.86834 -507.86834 0.0019836512 0.00086921657 0.016225576 -0.011143839 -507.86834 0 1212900 -507.86834 -507.86834 4.6219703e-06 1.4752244e-05 1.4831015e-05 -1.5717348e-05 -507.86834 0 1213000 -507.86834 -507.86834 -4.9459648e-10 -7.483179e-09 1.9782202e-09 4.0211694e-09 -507.86834 0 1213080 -507.86834 -507.86834 9.1801102e-11 -2.2025173e-09 8.5176618e-10 1.6261544e-09 -507.86834 0 Loop time of 1.30715 on 1 procs for 592 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 = -507.866917894 -507.868336212 -507.868336212 Force two-norm initial, final = 0.559208 4.30684e-12 Force max component initial, final = 0.511701 1.73891e-12 Final line search alpha, max atom move = 1 1.73891e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1541 | 1.1541 | 1.1541 | 0.0 | 88.29 Neigh | 0.051163 | 0.051163 | 0.051163 | 0.0 | 3.91 Comm | 0.026032 | 0.026032 | 0.026032 | 0.0 | 1.99 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.05 Other | | 0.07507 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213080 -507.81807 -507.81807 212.53802 30.172405 140.60083 466.84082 -507.81807 0 1213100 -507.81871 -507.81871 27.693446 48.389911 6.9819143 27.708513 -507.81871 0 1213200 -507.81879 -507.81879 -2.6561025 -7.702247 -6.383286 6.1172255 -507.81879 0 1213300 -507.81879 -507.81879 0.24715277 0.080056016 -0.10400287 0.76540517 -507.81879 0 1213400 -507.81879 -507.81879 0.010520312 0.070941166 0.039763231 -0.079143461 -507.81879 0 1213500 -507.81879 -507.81879 0.00044724441 0.0013003122 -6.0755284e-05 0.00010217633 -507.81879 0 1213600 -507.81879 -507.81879 -3.3058748e-06 -6.2862763e-06 2.138495e-06 -5.7698432e-06 -507.81879 0 1213700 -507.81879 -507.81879 -2.5715007e-08 -2.2226559e-08 -5.2645343e-08 -2.2731202e-09 -507.81879 0 1213800 -507.81879 -507.81879 -6.6239199e-09 -1.0692396e-08 -7.3399188e-09 -1.8394448e-09 -507.81879 0 1213858 -507.81879 -507.81879 -4.0482124e-10 -7.7412033e-10 -2.192346e-10 -2.2110878e-10 -507.81879 0 Loop time of 2.08266 on 1 procs for 778 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 = -507.818066103 -507.81879317 -507.81879317 Force two-norm initial, final = 0.401448 1.68922e-12 Force max component initial, final = 0.368573 6.1127e-13 Final line search alpha, max atom move = 1 6.1127e-13 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8728 | 1.8728 | 1.8728 | 0.0 | 89.93 Neigh | 0.028311 | 0.028311 | 0.028311 | 0.0 | 1.36 Comm | 0.049555 | 0.049555 | 0.049555 | 0.0 | 2.38 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.05 Other | | 0.1308 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213858 -507.78742 -507.78742 100.45522 -6.1469716 64.561722 242.95092 -507.78742 0 1213900 -507.78759 -507.78759 -1.6865985 -3.1463373 -3.7150218 1.8015636 -507.78759 0 1214000 -507.7876 -507.7876 -2.1611802 -1.5584562 -2.8395451 -2.0855394 -507.7876 0 1214100 -507.7876 -507.7876 0.31199968 0.5333989 0.36726229 0.035337848 -507.7876 0 1214200 -507.7876 -507.7876 -0.19608778 -0.32787602 -0.25118372 -0.0092036113 -507.7876 0 1214300 -507.7876 -507.7876 0.0010631735 0.00069016972 0.00088113079 0.0016182199 -507.7876 0 1214400 -507.7876 -507.7876 1.3657273e-08 -1.6152831e-06 1.4230547e-06 2.3320025e-07 -507.7876 0 1214500 -507.7876 -507.7876 2.7631845e-08 1.0739685e-07 4.4653482e-09 -2.8966664e-08 -507.7876 0 1214542 -507.7876 -507.7876 9.0410196e-11 -7.4753939e-10 4.6693546e-10 5.5183451e-10 -507.7876 0 Loop time of 1.86849 on 1 procs for 684 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 = -507.787415967 -507.787600756 -507.787600756 Force two-norm initial, final = 0.205408 1.72625e-12 Force max component initial, final = 0.191845 5.90344e-13 Final line search alpha, max atom move = 1 5.90344e-13 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6843 | 1.6843 | 1.6843 | 0.0 | 90.14 Neigh | 0.020251 | 0.020251 | 0.020251 | 0.0 | 1.08 Comm | 0.050059 | 0.050059 | 0.050059 | 0.0 | 2.68 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.04 Other | | 0.1128 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 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 : 1214542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214542 -507.77476 -507.77476 -16.174503 -41.321048 -20.527533 13.325073 -507.77476 0 1214600 -507.77478 -507.77478 -2.4842519 -3.893929 -4.3239107 0.76508403 -507.77478 0 1214700 -507.77478 -507.77478 -1.6620478 1.705364 -2.9189223 -3.7725853 -507.77478 0 1214800 -507.77478 -507.77478 -1.0933352 0.18980627 -1.348732 -2.12108 -507.77478 0 1214900 -507.77478 -507.77478 -0.098812658 0.19155109 -0.26008119 -0.22790788 -507.77478 0 1215000 -507.77478 -507.77478 -0.00091141474 0.0004789714 -0.00098118213 -0.0022320335 -507.77478 0 1215100 -507.77478 -507.77478 -0.00024036812 -0.00015147999 -0.00045838705 -0.00011123732 -507.77478 0 1215200 -507.77478 -507.77478 -4.1158771e-05 -4.7461338e-05 -6.386154e-05 -1.2153433e-05 -507.77478 0 1215300 -507.77478 -507.77478 -5.7737247e-09 9.7401417e-08 -1.2141697e-07 6.6943793e-09 -507.77478 0 1215400 -507.77478 -507.77478 1.6848426e-08 4.9341696e-10 -4.6405282e-09 5.4692388e-08 -507.77478 0 1215426 -507.77478 -507.77478 1.8933002e-09 -4.761483e-09 3.9498498e-09 6.4915338e-09 -507.77478 0 Loop time of 2.01736 on 1 procs for 884 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 = -507.774755959 -507.774778174 -507.774778174 Force two-norm initial, final = 0.0436052 7.33098e-12 Force max component initial, final = 0.0326319 5.12636e-12 Final line search alpha, max atom move = 1 5.12636e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8311 | 1.8311 | 1.8311 | 0.0 | 90.77 Neigh | 0.0080373 | 0.0080373 | 0.0080373 | 0.0 | 0.40 Comm | 0.039937 | 0.039937 | 0.039937 | 0.0 | 1.98 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.05 Other | | 0.1369 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215426 -507.78108 -507.78108 -129.97493 -76.335226 -104.13786 -209.45171 -507.78108 0 1215500 -507.78137 -507.78137 6.070024 -5.1460842 24.043356 -0.68720001 -507.78137 0 1215600 -507.78137 -507.78137 -0.53582729 3.007482 -2.3788284 -2.2361354 -507.78137 0 1215700 -507.78137 -507.78137 -0.98226835 -1.0652586 0.93454335 -2.8160898 -507.78137 0 1215800 -507.78137 -507.78137 1.187276 2.0223679 0.29475479 1.2447054 -507.78137 0 1215900 -507.78137 -507.78137 0.020335706 0.011591245 -0.059073972 0.10848985 -507.78137 0 1216000 -507.78137 -507.78137 0.0043561 -0.0026210994 -0.014482528 0.030171928 -507.78137 0 1216100 -507.78137 -507.78137 0.00014408519 0.00024714599 -0.00050357996 0.00068868953 -507.78137 0 1216200 -507.78137 -507.78137 -4.0380174e-07 -1.1000597e-06 2.2415583e-07 -3.3550133e-07 -507.78137 0 1216300 -507.78137 -507.78137 -8.5360996e-09 -5.2673308e-09 -6.5831722e-09 -1.3757796e-08 -507.78137 0 1216400 -507.78137 -507.78137 5.5571025e-09 7.0260663e-09 1.5196924e-09 8.1255488e-09 -507.78137 0 1216467 -507.78137 -507.78137 1.3979803e-10 1.1779512e-08 -8.1316477e-09 -3.2284701e-09 -507.78137 0 Loop time of 2.54374 on 1 procs for 1041 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 = -507.781082195 -507.781372934 -507.781372934 Force two-norm initial, final = 0.208443 1.16769e-11 Force max component initial, final = 0.165405 9.30159e-12 Final line search alpha, max atom move = 1 9.30159e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2564 | 2.2564 | 2.2564 | 0.0 | 88.71 Neigh | 0.034433 | 0.034433 | 0.034433 | 0.0 | 1.35 Comm | 0.048076 | 0.048076 | 0.048076 | 0.0 | 1.89 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.05 Other | | 0.2033 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1216467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216467 -507.80756 -507.80756 -200.66654 -33.872497 -174.18545 -393.94168 -507.80756 0 1216500 -507.80835 -507.80835 -29.848227 18.151563 -73.375238 -34.321005 -507.80835 0 1216600 -507.80842 -507.80842 1.3949591 -1.384265 1.0988091 4.4703333 -507.80842 0 1216700 -507.80843 -507.80843 1.8938436 1.6518864 1.3120598 2.7175847 -507.80843 0 1216800 -507.80843 -507.80843 -0.1317128 0.2866068 -0.89992972 0.21818453 -507.80843 0 1216900 -507.80843 -507.80843 0.044556038 -0.07959455 0.25469613 -0.041433464 -507.80843 0 1217000 -507.80843 -507.80843 1.9164635e-05 -1.2992931e-05 2.1909098e-05 4.8577739e-05 -507.80843 0 1217055 -507.80843 -507.80843 0.00017839782 0.00013375736 7.528665e-06 0.00039390743 -507.80843 0 Loop time of 1.8896 on 1 procs for 588 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 = -507.807559244 -507.808425632 -507.808425632 Force two-norm initial, final = 0.363951 3.28629e-07 Force max component initial, final = 0.311061 3.11018e-07 Final line search alpha, max atom move = 1 3.11018e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.721 | 1.721 | 1.721 | 0.0 | 91.08 Neigh | 0.040352 | 0.040352 | 0.040352 | 0.0 | 2.14 Comm | 0.028017 | 0.028017 | 0.028017 | 0.0 | 1.48 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.04 Other | | 0.0994 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1217055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217055 -507.85336 -507.85336 -237.40839 62.412065 -237.18208 -537.45516 -507.85336 0 1217100 -507.85483 -507.85483 22.87943 42.390123 1.2441531 25.004013 -507.85483 0 1217200 -507.85491 -507.85491 0.74146965 0.56865934 0.44480051 1.2109491 -507.85491 0 1217300 -507.85491 -507.85491 0.24855727 0.27682979 0.00017882236 0.46866318 -507.85491 0 1217400 -507.85491 -507.85491 -0.009221963 -0.013480786 -0.012012332 -0.0021727708 -507.85491 0 1217500 -507.85491 -507.85491 3.3535199e-07 -2.1150373e-06 1.2626849e-06 1.8584085e-06 -507.85491 0 1217600 -507.85491 -507.85491 1.3837026e-08 7.4118156e-09 9.149414e-09 2.4949849e-08 -507.85491 0 1217672 -507.85491 -507.85491 1.2672213e-09 6.3795151e-09 3.9066343e-09 -6.4844855e-09 -507.85491 0 Loop time of 1.91517 on 1 procs for 617 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 = -507.853359031 -507.854909189 -507.854909189 Force two-norm initial, final = 0.495808 9.39215e-12 Force max component initial, final = 0.424296 5.11905e-12 Final line search alpha, max atom move = 1 5.11905e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6659 | 1.6659 | 1.6659 | 0.0 | 86.99 Neigh | 0.08692 | 0.08692 | 0.08692 | 0.0 | 4.54 Comm | 0.041472 | 0.041472 | 0.041472 | 0.0 | 2.17 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.04 Other | | 0.12 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 1217672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217672 -507.9152 -507.9152 -216.75472 211.07036 -293.73539 -567.59914 -507.9152 0 1217700 -507.91674 -507.91674 -33.986699 69.80364 -81.513928 -90.24981 -507.91674 0 1217800 -507.91684 -507.91684 0.42853532 1.8908319 1.8988564 -2.5040823 -507.91684 0 1217900 -507.91684 -507.91684 -0.040864435 -0.14327306 0.037017762 -0.016338004 -507.91684 0 1218000 -507.91684 -507.91684 -0.0011211848 -0.00072750987 -0.002329887 -0.00030615769 -507.91684 0 1218100 -507.91684 -507.91684 2.0195315e-05 3.8485589e-06 3.7622158e-05 1.9115228e-05 -507.91684 0 1218200 -507.91684 -507.91684 2.592823e-09 1.354449e-09 3.9687593e-09 2.4552607e-09 -507.91684 0 1218300 -507.91684 -507.91684 5.8888253e-09 3.8519384e-09 2.9626747e-10 1.351827e-08 -507.91684 0 1218310 -507.91684 -507.91684 -1.5519426e-08 -2.0920351e-08 -2.4407019e-08 -1.2309081e-09 -507.91684 0 Loop time of 2.12293 on 1 procs for 638 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 = -507.915195015 -507.916843395 -507.916843395 Force two-norm initial, final = 0.560306 2.56598e-11 Force max component initial, final = 0.447984 1.92613e-11 Final line search alpha, max atom move = 1 1.92613e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8847 | 1.8847 | 1.8847 | 0.0 | 88.78 Neigh | 0.052214 | 0.052214 | 0.052214 | 0.0 | 2.46 Comm | 0.048934 | 0.048934 | 0.048934 | 0.0 | 2.31 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.04 Other | | 0.1361 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1218310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218310 -507.98092 -507.98092 -53.137392 512.98664 -318.20287 -354.19594 -507.98092 0 1218400 -507.98164 -507.98164 48.646787 50.16947 54.260176 41.510717 -507.98164 0 1218500 -507.98165 -507.98165 2.0473178 6.2534192 -1.5418921 1.4304262 -507.98165 0 1218600 -507.98165 -507.98165 0.36511525 -1.9507273 1.4576373 1.5884357 -507.98165 0 1218700 -507.98165 -507.98165 2.0117639 1.692528 1.935166 2.4075977 -507.98165 0 1218800 -507.98165 -507.98165 -0.0039466183 -0.013490346 -0.014663983 0.016314474 -507.98165 0 1218900 -507.98165 -507.98165 -2.3044686e-05 -1.9054322e-05 -6.3710267e-05 1.363053e-05 -507.98165 0 1219000 -507.98165 -507.98165 -3.7431479e-07 -3.6994288e-06 -3.7368015e-07 2.9501645e-06 -507.98165 0 1219100 -507.98165 -507.98165 -1.1039895e-08 1.096541e-08 -3.8555826e-08 -5.5292707e-09 -507.98165 0 1219200 -507.98165 -507.98165 -7.044522e-09 -1.576811e-08 -3.2888463e-08 2.7523006e-08 -507.98165 0 1219300 -507.98165 -507.98165 9.1936231e-09 3.1122779e-09 4.8926785e-09 1.9575913e-08 -507.98165 0 1219363 -507.98165 -507.98165 -1.1901866e-09 -1.7539961e-09 5.1422778e-11 -1.8679866e-09 -507.98165 0 Loop time of 2.41066 on 1 procs for 1053 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 = -507.980922131 -507.98165401 -507.98165401 Force two-norm initial, final = 0.565065 3.43739e-12 Force max component initial, final = 0.404794 1.47413e-12 Final line search alpha, max atom move = 1 1.47413e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1466 | 2.1466 | 2.1466 | 0.0 | 89.04 Neigh | 0.081561 | 0.081561 | 0.081561 | 0.0 | 3.38 Comm | 0.048018 | 0.048018 | 0.048018 | 0.0 | 1.99 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.05 Other | | 0.133 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 1219363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219363 -508.03564 -508.03564 28.87366 660.92813 -324.98282 -249.32433 -508.03564 0 1219400 -508.03604 -508.03604 -40.969031 -59.968569 -23.516165 -39.42236 -508.03604 0 1219500 -508.03606 -508.03606 -0.24495562 -3.7125744 0.74814383 2.2295637 -508.03606 0 1219600 -508.03606 -508.03606 -0.17590196 0.36234824 -0.57060255 -0.31945157 -508.03606 0 1219700 -508.03606 -508.03606 -0.039546251 0.0072885247 -0.02992123 -0.096006046 -508.03606 0 1219800 -508.03606 -508.03606 0.001434258 0.00065334935 0.0021296232 0.0015198013 -508.03606 0 1219900 -508.03606 -508.03606 1.0814175e-05 1.3247948e-05 1.3531574e-05 5.6630049e-06 -508.03606 0 1220000 -508.03606 -508.03606 -8.2117923e-08 -2.537017e-07 -7.9040739e-09 1.5252003e-08 -508.03606 0 1220084 -508.03606 -508.03606 5.4389429e-09 6.5531787e-09 1.0134958e-08 -3.7130815e-10 -508.03606 0 Loop time of 1.54468 on 1 procs for 721 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 = -508.035635648 -508.036060065 -508.036060065 Force two-norm initial, final = 0.618821 2.00677e-11 Force max component initial, final = 0.521495 7.99827e-12 Final line search alpha, max atom move = 1 7.99827e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.399 | 1.399 | 1.399 | 0.0 | 90.57 Neigh | 0.021509 | 0.021509 | 0.021509 | 0.0 | 1.39 Comm | 0.030649 | 0.030649 | 0.030649 | 0.0 | 1.98 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.05 Other | | 0.0925 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220084 -508.07364 -508.07364 23.958266 657.11872 -319.03775 -266.20618 -508.07364 0 1220100 -508.07402 -508.07402 -10.554646 -21.936478 29.528853 -39.256312 -508.07402 0 1220200 -508.07408 -508.07408 -3.509328 -3.4757034 -5.1283876 -1.923893 -508.07408 0 1220300 -508.07408 -508.07408 -0.83870833 -1.2290048 -0.49680261 -0.79031761 -508.07408 0 1220400 -508.07408 -508.07408 -0.059555775 -0.44636062 0.14087507 0.12681823 -508.07408 0 1220500 -508.07408 -508.07408 0.0011097893 -0.0034717893 0.010380543 -0.0035793854 -508.07408 0 1220600 -508.07408 -508.07408 -3.1785017e-06 -7.2654094e-06 -1.1351695e-05 9.0815991e-06 -508.07408 0 1220700 -508.07408 -508.07408 -5.5275121e-07 -3.4088249e-07 -8.2228956e-07 -4.950816e-07 -508.07408 0 1220800 -508.07408 -508.07408 -3.0161135e-09 -8.672048e-10 -3.8577262e-09 -4.3234096e-09 -508.07408 0 1220900 -508.07408 -508.07408 -3.5231914e-09 -7.1772228e-09 -9.6486837e-09 6.2563323e-09 -508.07408 0 1220912 -508.07408 -508.07408 3.2935934e-09 6.0410276e-10 6.7461489e-09 2.5305285e-09 -508.07408 0 Loop time of 1.83626 on 1 procs for 828 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 = -508.073638784 -508.074077636 -508.074077636 Force two-norm initial, final = 0.618093 5.99363e-12 Force max component initial, final = 0.518479 5.32373e-12 Final line search alpha, max atom move = 1 5.32373e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.668 | 1.668 | 1.668 | 0.0 | 90.83 Neigh | 0.026909 | 0.026909 | 0.026909 | 0.0 | 1.47 Comm | 0.03499 | 0.03499 | 0.03499 | 0.0 | 1.91 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.05 Other | | 0.1052 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220912 -508.09387 -508.09387 20.497367 607.9837 -294.05144 -252.44016 -508.09387 0 1221000 -508.09426 -508.09426 1.4358153 -1.5246143 1.7050138 4.1270465 -508.09426 0 1221100 -508.09426 -508.09426 -1.8882148 -2.411541 -0.66765529 -2.5854482 -508.09426 0 1221200 -508.09426 -508.09426 -0.26406332 0.19471558 -0.71760377 -0.26930178 -508.09426 0 1221300 -508.09426 -508.09426 -0.034222547 -0.010137309 -0.057687748 -0.034842584 -508.09426 0 1221400 -508.09426 -508.09426 -0.00012324249 -0.00012707645 -0.00014252721 -0.00010012382 -508.09426 0 1221500 -508.09426 -508.09426 -1.2915257e-05 -1.5240903e-05 -1.3419202e-05 -1.0085667e-05 -508.09426 0 1221600 -508.09426 -508.09426 -2.858753e-08 8.5039148e-08 -2.4035327e-08 -1.4676641e-07 -508.09426 0 1221700 -508.09426 -508.09426 -7.2789804e-09 -5.0210254e-09 -8.6100593e-09 -8.2058564e-09 -508.09426 0 1221708 -508.09426 -508.09426 -2.8777076e-09 -6.4481734e-09 -1.6101483e-10 -2.0239346e-09 -508.09426 0 Loop time of 1.67383 on 1 procs for 796 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.09386921 -508.094264471 -508.094264471 Force two-norm initial, final = 0.572878 5.49405e-12 Force max component initial, final = 0.479695 5.08588e-12 Final line search alpha, max atom move = 1 5.08588e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.519 | 1.519 | 1.519 | 0.0 | 90.75 Neigh | 0.018428 | 0.018428 | 0.018428 | 0.0 | 1.10 Comm | 0.033656 | 0.033656 | 0.033656 | 0.0 | 2.01 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.05 Other | | 0.1017 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221708 -508.0961 -508.0961 62.326009 555.35252 -248.55786 -119.81663 -508.0961 0 1221800 -508.09624 -508.09624 -7.0999746 -7.4975138 -11.196651 -2.6057592 -508.09624 0 1221900 -508.09625 -508.09625 -0.89225884 -1.6095758 2.4603639 -3.5275646 -508.09625 0 1222000 -508.09625 -508.09625 -1.6215895 -0.18188435 -2.9371974 -1.7456868 -508.09625 0 1222100 -508.09625 -508.09625 -0.028452562 -0.061608759 0.15860015 -0.18234908 -508.09625 0 1222200 -508.09625 -508.09625 -0.0043090088 -0.030282361 -0.0094546986 0.026810033 -508.09625 0 1222300 -508.09625 -508.09625 -0.001150651 0.0070183846 -0.0086147544 -0.0018555832 -508.09625 0 1222343 -508.09625 -508.09625 0.00013425445 0.00094693129 -0.00039280453 -0.00015136343 -508.09625 0 Loop time of 1.42094 on 1 procs for 635 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 = -508.096096793 -508.096248413 -508.096248413 Force two-norm initial, final = 0.490327 9.54904e-07 Force max component initial, final = 0.438152 7.46906e-07 Final line search alpha, max atom move = 1 7.46906e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2769 | 1.2769 | 1.2769 | 0.0 | 89.87 Neigh | 0.034657 | 0.034657 | 0.034657 | 0.0 | 2.44 Comm | 0.027758 | 0.027758 | 0.027758 | 0.0 | 1.95 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.05 Other | | 0.08074 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37114 ave 37114 max 37114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37114 Ave neighs/atom = 319.948 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 : 1222343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222343 -508.0797 -508.0797 129.74426 460.62035 -188.83466 117.44709 -508.0797 0 1222400 -508.07987 -508.07987 -13.386131 -22.972879 -8.8447467 -8.3407675 -508.07987 0 1222500 -508.07987 -508.07987 0.063054277 1.0543105 -0.34125383 -0.52389381 -508.07987 0 1222600 -508.07987 -508.07987 -0.030932845 -0.049513858 -0.021351696 -0.021932981 -508.07987 0 1222700 -508.07987 -508.07987 2.865862e-05 0.0010736617 0.0024317811 -0.0034194669 -508.07987 0 1222800 -508.07987 -508.07987 -5.4959719e-06 -1.6486198e-06 -8.1257834e-07 -1.4026718e-05 -508.07987 0 1222837 -508.07987 -508.07987 2.6760377e-07 2.7691074e-07 2.5869716e-07 2.6720343e-07 -508.07987 0 Loop time of 1.09412 on 1 procs for 494 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 = -508.079696027 -508.079871016 -508.079871016 Force two-norm initial, final = 0.406419 5.02013e-10 Force max component initial, final = 0.363415 2.18455e-10 Final line search alpha, max atom move = 1 2.18455e-10 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99108 | 0.99108 | 0.99108 | 0.0 | 90.58 Neigh | 0.007761 | 0.007761 | 0.007761 | 0.0 | 0.71 Comm | 0.032921 | 0.032921 | 0.032921 | 0.0 | 3.01 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.06 Other | | 0.06161 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222837 -508.04545 -508.04545 165.83244 280.79599 -145.90243 362.60376 -508.04545 0 1222900 -508.0463 -508.0463 11.65012 4.2301403 15.731499 14.988721 -508.0463 0 1223000 -508.04632 -508.04632 0.95663686 -1.5232872 3.6801091 0.71308865 -508.04632 0 1223100 -508.04632 -508.04632 -1.3237744 -0.95995415 -1.3790387 -1.6323305 -508.04632 0 1223200 -508.04632 -508.04632 0.56354025 -0.45481086 1.7459993 0.39943233 -508.04632 0 1223300 -508.04632 -508.04632 0.020642026 0.025530737 0.030079567 0.0063157732 -508.04632 0 1223400 -508.04632 -508.04632 1.488124e-05 3.6123243e-05 1.128061e-05 -2.760133e-06 -508.04632 0 1223500 -508.04632 -508.04632 7.5702438e-07 6.2113912e-07 2.6022232e-07 1.3897117e-06 -508.04632 0 1223600 -508.04632 -508.04632 1.3044969e-08 5.2011522e-08 6.1465282e-09 -1.9023142e-08 -508.04632 0 1223642 -508.04632 -508.04632 1.3772084e-08 6.2318329e-09 6.2713637e-09 2.8813055e-08 -508.04632 0 Loop time of 2.14228 on 1 procs for 805 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 = -508.045449134 -508.046319946 -508.046319946 Force two-norm initial, final = 0.398033 2.47173e-11 Force max component initial, final = 0.286113 2.27353e-11 Final line search alpha, max atom move = 1 2.27353e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9326 | 1.9326 | 1.9326 | 0.0 | 90.21 Neigh | 0.038691 | 0.038691 | 0.038691 | 0.0 | 1.81 Comm | 0.050173 | 0.050173 | 0.050173 | 0.0 | 2.34 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.05 Other | | 0.1196 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37138 ave 37138 max 37138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37138 Ave neighs/atom = 320.155 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223642 -507.99563 -507.99563 154.47476 54.733717 -139.94672 548.63727 -507.99563 0 1223700 -507.99731 -507.99731 0.95217802 3.8062362 6.8084096 -7.7581117 -507.99731 0 1223800 -507.99735 -507.99735 -0.26958567 -0.34956258 -0.042114964 -0.41707947 -507.99735 0 1223900 -507.99735 -507.99735 0.0052824818 0.025864924 -0.089507306 0.079489827 -507.99735 0 1224000 -507.99735 -507.99735 -0.012762401 -0.0038986373 -0.021921157 -0.012467408 -507.99735 0 1224100 -507.99735 -507.99735 -6.0372828e-06 -2.9035209e-06 -7.365267e-06 -7.8430606e-06 -507.99735 0 1224200 -507.99735 -507.99735 -2.666993e-08 -9.0177647e-08 1.0336565e-07 -9.3197792e-08 -507.99735 0 1224297 -507.99735 -507.99735 5.945359e-09 2.3281021e-09 -1.592121e-09 1.7100096e-08 -507.99735 0 Loop time of 1.60035 on 1 procs for 655 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 = -507.995630207 -507.997345672 -507.997345672 Force two-norm initial, final = 0.479755 1.37461e-11 Force max component initial, final = 0.432985 1.34947e-11 Final line search alpha, max atom move = 1 1.34947e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4217 | 1.4217 | 1.4217 | 0.0 | 88.84 Neigh | 0.037984 | 0.037984 | 0.037984 | 0.0 | 2.37 Comm | 0.02837 | 0.02837 | 0.02837 | 0.0 | 1.77 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.05 Other | | 0.1113 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37154 ave 37154 max 37154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37154 Ave neighs/atom = 320.293 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224297 -507.93164 -507.93164 112.6652 -163.02017 -142.67557 643.69133 -507.93164 0 1224300 -507.93287 -507.93287 -357.71934 -371.10413 -1007.2615 305.20764 -507.93287 0 1224400 -507.9337 -507.9337 -14.457587 -2.2456082 -13.722294 -27.404859 -507.9337 0 1224500 -507.93371 -507.93371 0.93963711 3.4416449 2.0226932 -2.6454268 -507.93371 0 1224600 -507.93371 -507.93371 0.83200024 0.83525856 2.8621559 -1.2014137 -507.93371 0 1224700 -507.93371 -507.93371 0.3484842 0.99149152 -0.83289959 0.88686067 -507.93371 0 1224770 -507.93371 -507.93371 0.068136972 -0.055711224 0.27211261 -0.011990474 -507.93371 0 Loop time of 1.10091 on 1 procs for 473 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 = -507.931635169 -507.93370846 -507.93370846 Force two-norm initial, final = 0.568513 0.00023145 Force max component initial, final = 0.50811 0.000214839 Final line search alpha, max atom move = 1 0.000214839 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94341 | 0.94341 | 0.94341 | 0.0 | 85.69 Neigh | 0.073576 | 0.073576 | 0.073576 | 0.0 | 6.68 Comm | 0.023524 | 0.023524 | 0.023524 | 0.0 | 2.14 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.05 Other | | 0.05972 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37162 ave 37162 max 37162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37162 Ave neighs/atom = 320.362 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 : 1224770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224770 -507.8531 -507.8531 61.896904 -330.60087 -136.91004 653.20162 -507.8531 0 1224800 -507.85489 -507.85489 8.471699 2.6130569 26.902044 -4.1000037 -507.85489 0 1224900 -507.85505 -507.85505 0.34319862 0.44329808 0.32943598 0.25686179 -507.85505 0 1225000 -507.85505 -507.85505 -0.056626144 -0.19503939 0.36380107 -0.33864012 -507.85505 0 1225100 -507.85505 -507.85505 -0.3940997 -0.38325553 -0.38766468 -0.41137889 -507.85505 0 1225200 -507.85505 -507.85505 -0.00041245054 -0.00064495389 0.0067300986 -0.0073224963 -507.85505 0 1225300 -507.85505 -507.85505 -2.0153007e-05 0.00020410218 -0.00018500484 -7.9556361e-05 -507.85505 0 1225400 -507.85505 -507.85505 -6.1610798e-07 9.5935789e-07 -2.5433794e-06 -2.6430243e-07 -507.85505 0 1225500 -507.85505 -507.85505 2.2762062e-08 2.0570939e-08 4.1162461e-08 6.5527874e-09 -507.85505 0 1225588 -507.85505 -507.85505 -1.8369952e-09 -1.6399575e-09 -3.0596151e-09 -8.1141316e-10 -507.85505 0 Loop time of 1.73441 on 1 procs for 818 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 = -507.85310202 -507.855048423 -507.855048423 Force two-norm initial, final = 0.617058 3.48983e-12 Force max component initial, final = 0.515715 2.41593e-12 Final line search alpha, max atom move = 1 2.41593e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5539 | 1.5539 | 1.5539 | 0.0 | 89.59 Neigh | 0.037446 | 0.037446 | 0.037446 | 0.0 | 2.16 Comm | 0.035707 | 0.035707 | 0.035707 | 0.0 | 2.06 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.05 Other | | 0.1062 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37178 ave 37178 max 37178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37178 Ave neighs/atom = 320.5 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225588 -507.76012 -507.76012 23.689136 -455.67853 -127.00702 653.75296 -507.76012 0 1225600 -507.76166 -507.76166 -10.840324 -34.239827 29.786436 -28.067581 -507.76166 0 1225700 -507.76202 -507.76202 1.2801542 1.3690958 1.1104011 1.3609656 -507.76202 0 1225800 -507.76202 -507.76202 -0.90282675 -0.92778557 -1.6528957 -0.12779895 -507.76202 0 1225900 -507.76202 -507.76202 0.15635769 0.71435687 0.13358444 -0.37886823 -507.76202 0 1226000 -507.76202 -507.76202 -0.00079588839 0.0044798967 -0.00058208478 -0.0062854771 -507.76202 0 1226100 -507.76202 -507.76202 -0.00052360444 -0.00091225481 -0.00053133002 -0.0001272285 -507.76202 0 1226200 -507.76202 -507.76202 -4.0977611e-05 -0.00013221999 -4.0516354e-06 1.3338791e-05 -507.76202 0 1226300 -507.76202 -507.76202 -2.2718262e-07 -1.0687215e-06 1.5241976e-06 -1.137024e-06 -507.76202 0 1226400 -507.76202 -507.76202 -6.0722473e-09 -1.4335452e-09 -8.4142724e-09 -8.3689243e-09 -507.76202 0 1226430 -507.76202 -507.76202 -8.1781101e-09 -1.1330297e-08 -8.2365602e-10 -1.2380377e-08 -507.76202 0 Loop time of 1.8706 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.760118091 -507.762019279 -507.762019279 Force two-norm initial, final = 0.663709 1.37371e-11 Force max component initial, final = 0.516226 9.77438e-12 Final line search alpha, max atom move = 1 9.77438e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6701 | 1.6701 | 1.6701 | 0.0 | 89.28 Neigh | 0.035866 | 0.035866 | 0.035866 | 0.0 | 1.92 Comm | 0.039899 | 0.039899 | 0.039899 | 0.0 | 2.13 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.06 Other | | 0.1234 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226430 -507.65683 -507.65683 37.763356 -522.37316 -103.12974 738.79297 -507.65683 0 1226500 -507.65935 -507.65935 10.778269 8.475934 15.270846 8.5880265 -507.65935 0 1226600 -507.65938 -507.65938 -0.86465326 -0.70884058 -2.7440644 0.85894515 -507.65938 0 1226700 -507.65938 -507.65938 1.4701058 0.39307854 1.5355768 2.4816622 -507.65938 0 1226800 -507.65938 -507.65938 0.0114926 -0.12191275 -0.17244728 0.32883783 -507.65938 0 1226900 -507.65938 -507.65938 0.0039213971 0.004527356 0.002961319 0.0042755164 -507.65938 0 1227000 -507.65938 -507.65938 6.2789683e-06 2.956119e-05 5.3814552e-06 -1.610574e-05 -507.65938 0 1227100 -507.65938 -507.65938 -2.8436303e-07 -3.0365883e-07 -1.6140445e-07 -3.8802582e-07 -507.65938 0 1227200 -507.65938 -507.65938 -7.0258559e-08 -3.7261786e-08 -9.6976935e-08 -7.6536956e-08 -507.65938 0 1227300 -507.65938 -507.65938 2.9713971e-09 5.4495484e-09 5.165436e-09 -1.7007932e-09 -507.65938 0 1227307 -507.65938 -507.65938 9.8131801e-09 6.8745725e-09 5.1907836e-09 1.7374184e-08 -507.65938 0 Loop time of 2.00219 on 1 procs for 877 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 = -507.65682794 -507.659382146 -507.659382146 Force two-norm initial, final = 0.749508 1.68967e-11 Force max component initial, final = 0.583449 1.37189e-11 Final line search alpha, max atom move = 1 1.37189e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7869 | 1.7869 | 1.7869 | 0.0 | 89.25 Neigh | 0.047354 | 0.047354 | 0.047354 | 0.0 | 2.37 Comm | 0.041611 | 0.041611 | 0.041611 | 0.0 | 2.08 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.05 Other | | 0.125 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227307 -507.70555 -507.70555 -50.297149 -66.689951 262.3358 -346.5373 -507.70555 0 1227400 -507.70602 -507.70602 -2.0283722 -1.6601771 -3.1363009 -1.2886385 -507.70602 0 1227500 -507.70602 -507.70602 0.38458714 -0.99397075 1.3504756 0.79725654 -507.70602 0 1227600 -507.70602 -507.70602 0.57290739 0.54050789 0.54127759 0.63693669 -507.70602 0 1227700 -507.70602 -507.70602 -0.055910806 0.0094596242 -0.12572144 -0.051470604 -507.70602 0 1227800 -507.70602 -507.70602 -1.0287291e-05 -0.00012123994 9.3288597e-05 -2.910531e-06 -507.70602 0 1227900 -507.70602 -507.70602 -4.558162e-07 1.5733352e-07 -1.8656741e-07 -1.3382147e-06 -507.70602 0 1227921 -507.70602 -507.70602 5.2001731e-06 3.7530443e-06 7.0064543e-06 4.8410208e-06 -507.70602 0 Loop time of 1.33772 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 = -507.70555433 -507.706021736 -507.706021736 Force two-norm initial, final = 0.357408 7.36142e-09 Force max component initial, final = 0.27372 5.53315e-09 Final line search alpha, max atom move = 1 5.53315e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1911 | 1.1911 | 1.1911 | 0.0 | 89.04 Neigh | 0.030613 | 0.030613 | 0.030613 | 0.0 | 2.29 Comm | 0.02872 | 0.02872 | 0.02872 | 0.0 | 2.15 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.06 Other | | 0.08627 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227921 -507.60368 -507.60368 44.516247 -556.43401 -83.186513 773.16926 -507.60368 0 1228000 -507.60656 -507.60656 36.190243 -15.715291 68.210438 56.075583 -507.60656 0 1228100 -507.60659 -507.60659 0.31865564 0.26563321 -1.0093969 1.6997306 -507.60659 0 1228200 -507.60659 -507.60659 -1.5535799 -3.4871205 -0.40319746 -0.77042189 -507.60659 0 1228300 -507.60659 -507.60659 -0.020311126 -0.20961049 -0.1528495 0.30152661 -507.60659 0 1228400 -507.60659 -507.60659 -0.001724515 0.0012163516 -0.004775226 -0.0016146705 -507.60659 0 1228500 -507.60659 -507.60659 -5.0581292e-06 -0.00030068691 0.00017003597 0.00011547655 -507.60659 0 1228600 -507.60659 -507.60659 -1.2407788e-07 2.1953059e-07 -1.0772051e-06 4.8544088e-07 -507.60659 0 1228700 -507.60659 -507.60659 1.2300166e-07 -3.9177845e-08 2.1380302e-07 1.9437981e-07 -507.60659 0 1228789 -507.60659 -507.60659 2.0873738e-09 -2.4285576e-09 2.8971835e-09 5.7934953e-09 -507.60659 0 Loop time of 1.88435 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.603677025 -507.606586159 -507.606586159 Force two-norm initial, final = 0.787191 7.79717e-12 Force max component initial, final = 0.610647 4.57508e-12 Final line search alpha, max atom move = 1 4.57508e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.667 | 1.667 | 1.667 | 0.0 | 88.46 Neigh | 0.05577 | 0.05577 | 0.05577 | 0.0 | 2.96 Comm | 0.040846 | 0.040846 | 0.040846 | 0.0 | 2.17 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.05 Other | | 0.1195 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 1228789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228789 -507.5098 -507.5098 40.055648 -562.97075 -107.62061 790.75831 -507.5098 0 1228800 -507.51234 -507.51234 -21.731429 -36.689052 -14.806441 -13.698793 -507.51234 0 1228900 -507.51293 -507.51293 -2.1217145 -1.1354663 1.5395955 -6.7692727 -507.51293 0 1229000 -507.51293 -507.51293 -2.8044737 -1.7875843 -1.3329325 -5.2929043 -507.51293 0 1229100 -507.51293 -507.51293 1.1813946 2.3857346 1.2964211 -0.13797196 -507.51293 0 1229200 -507.51293 -507.51293 0.22747819 0.38461406 0.14335816 0.15446234 -507.51293 0 1229300 -507.51293 -507.51293 -0.0052300321 0.023563979 -0.055550919 0.016296843 -507.51293 0 1229400 -507.51293 -507.51293 0.14593211 0.097147576 0.13056249 0.21008625 -507.51293 0 1229500 -507.51293 -507.51293 0.00025285352 5.4552104e-05 0.00024461407 0.00045939437 -507.51293 0 1229600 -507.51293 -507.51293 1.3166115e-06 1.3961337e-06 1.3276187e-06 1.226082e-06 -507.51293 0 1229700 -507.51293 -507.51293 -2.4425937e-09 -1.4487916e-08 2.0569468e-09 5.1031879e-09 -507.51293 0 1229754 -507.51293 -507.51293 4.331175e-09 6.0804724e-09 -1.0470646e-09 7.9601172e-09 -507.51293 0 Loop time of 2.17956 on 1 procs for 965 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.509803315 -507.512933261 -507.512933261 Force two-norm initial, final = 0.805478 9.28375e-12 Force max component initial, final = 0.624668 6.28746e-12 Final line search alpha, max atom move = 1 6.28746e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9395 | 1.9395 | 1.9395 | 0.0 | 88.98 Neigh | 0.050363 | 0.050363 | 0.050363 | 0.0 | 2.31 Comm | 0.04645 | 0.04645 | 0.04645 | 0.0 | 2.13 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.05 Other | | 0.1419 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229754 -507.42582 -507.42582 -25.067091 -574.49044 -140.91133 640.20049 -507.42582 0 1229800 -507.42793 -507.42793 51.25518 80.800241 -3.2818958 76.247196 -507.42793 0 1229900 -507.428 -507.428 0.35500822 -0.23478365 0.83591564 0.46389266 -507.428 0 1230000 -507.428 -507.428 0.1501536 0.39217014 0.0041074509 0.054183212 -507.428 0 1230100 -507.428 -507.428 0.17267397 0.32895539 0.0023292628 0.18673727 -507.428 0 1230200 -507.428 -507.428 0.0019180181 0.002331753 0.0030501953 0.0003721059 -507.428 0 1230222 -507.428 -507.428 0.00030987221 2.6549306e-05 0.00092302926 -1.9961941e-05 -507.428 0 Loop time of 1.09849 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.425815547 -507.427998242 -507.427998242 Force two-norm initial, final = 0.716248 9.27602e-07 Force max component initial, final = 0.505848 7.29394e-07 Final line search alpha, max atom move = 1 7.29394e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95588 | 0.95588 | 0.95588 | 0.0 | 87.02 Neigh | 0.048238 | 0.048238 | 0.048238 | 0.0 | 4.39 Comm | 0.024343 | 0.024343 | 0.024343 | 0.0 | 2.22 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.05 Other | | 0.06928 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230222 -507.35224 -507.35224 -37.6175 -479.6835 -143.82197 510.65297 -507.35224 0 1230300 -507.35368 -507.35368 -4.5718581 -3.6863084 -5.5180742 -4.5111917 -507.35368 0 1230400 -507.35369 -507.35369 0.55401842 0.38881681 0.89654639 0.37669206 -507.35369 0 1230500 -507.35369 -507.35369 -0.033375127 -0.1985235 0.11275164 -0.014353514 -507.35369 0 1230600 -507.35369 -507.35369 -0.0099841925 -0.0095318683 -0.011965057 -0.0084556521 -507.35369 0 1230617 -507.35369 -507.35369 0.00013403474 0.0001713748 9.8186126e-05 0.00013254331 -507.35369 0 Loop time of 1.0864 on 1 procs for 395 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.352239134 -507.353693046 -507.353693046 Force two-norm initial, final = 0.588193 9.3331e-07 Force max component initial, final = 0.403553 2.18179e-07 Final line search alpha, max atom move = 1 2.18179e-07 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97348 | 0.97348 | 0.97348 | 0.0 | 89.61 Neigh | 0.032805 | 0.032805 | 0.032805 | 0.0 | 3.02 Comm | 0.019952 | 0.019952 | 0.019952 | 0.0 | 1.84 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.04 Other | | 0.05957 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 1230617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230617 -507.29203 -507.29203 -10.392078 -317.79633 -126.07112 412.69122 -507.29203 0 1230700 -507.29296 -507.29296 -3.6304591 5.8445387 -4.2314826 -12.504433 -507.29296 0 1230800 -507.29296 -507.29296 -2.1318495 0.029823151 -7.0289431 0.60357139 -507.29296 0 1230900 -507.29297 -507.29297 -1.3280232 -0.78522421 -1.3656666 -1.8331789 -507.29297 0 1231000 -507.29297 -507.29297 0.23025299 0.3176015 0.19842935 0.17472812 -507.29297 0 1231100 -507.29297 -507.29297 0.001129269 0.0010722134 -0.0022207232 0.0045363167 -507.29297 0 1231200 -507.29297 -507.29297 -0.00042327423 -0.00025706642 -0.00071527744 -0.00029747883 -507.29297 0 1231244 -507.29297 -507.29297 -0.0010747725 -0.00076207388 -0.00099516812 -0.0014670754 -507.29297 0 Loop time of 1.47136 on 1 procs for 627 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 = -507.292031015 -507.292965121 -507.292965121 Force two-norm initial, final = 0.443144 1.52892e-06 Force max component initial, final = 0.32618 1.15948e-06 Final line search alpha, max atom move = 1 1.15948e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3044 | 1.3044 | 1.3044 | 0.0 | 88.66 Neigh | 0.0295 | 0.0295 | 0.0295 | 0.0 | 2.00 Comm | 0.044867 | 0.044867 | 0.044867 | 0.0 | 3.05 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.05 Other | | 0.09162 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1231244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231244 -507.24805 -507.24805 34.09032 -134.33121 -93.378844 329.98101 -507.24805 0 1231300 -507.24858 -507.24858 -50.190264 -71.694527 -30.026249 -48.850015 -507.24858 0 1231400 -507.24859 -507.24859 0.26478516 0.27000713 1.1866834 -0.66233512 -507.24859 0 1231500 -507.24859 -507.24859 0.078247368 0.095909529 0.19406268 -0.055230108 -507.24859 0 1231600 -507.24859 -507.24859 -0.000323874 -0.023722083 0.028814465 -0.0060640039 -507.24859 0 1231700 -507.24859 -507.24859 -2.0932696e-07 -1.4974195e-06 -4.0113668e-06 4.8808054e-06 -507.24859 0 1231800 -507.24859 -507.24859 -1.4162906e-08 -7.2104662e-08 -5.5918438e-08 8.5534382e-08 -507.24859 0 1231859 -507.24859 -507.24859 5.1170562e-09 2.6144763e-08 -6.178297e-09 -4.6152974e-09 -507.24859 0 Loop time of 1.3859 on 1 procs for 615 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 = -507.248045373 -507.248588531 -507.248588531 Force two-norm initial, final = 0.306813 2.28951e-11 Force max component initial, final = 0.260841 2.06696e-11 Final line search alpha, max atom move = 1 2.06696e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2432 | 1.2432 | 1.2432 | 0.0 | 89.70 Neigh | 0.024594 | 0.024594 | 0.024594 | 0.0 | 1.77 Comm | 0.028792 | 0.028792 | 0.028792 | 0.0 | 2.08 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.05 Other | | 0.08842 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 1231859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231859 -507.22166 -507.22166 55.161928 -12.432919 -53.223393 231.1421 -507.22166 0 1231900 -507.22187 -507.22187 9.7403556 -32.922356 38.745575 23.397847 -507.22187 0 1232000 -507.22188 -507.22188 4.870047 5.254329 7.9883799 1.367432 -507.22188 0 1232100 -507.22189 -507.22189 -1.0622407 -1.2133271 0.28362373 -2.2570186 -507.22189 0 1232200 -507.22189 -507.22189 0.52544772 1.2171718 0.4352239 -0.076052577 -507.22189 0 1232300 -507.22189 -507.22189 -0.0034961154 -0.0017671961 0.0033396453 -0.012060795 -507.22189 0 1232400 -507.22189 -507.22189 0.0009824971 0.001054994 0.0012144413 0.00067805597 -507.22189 0 1232500 -507.22189 -507.22189 -1.6577012e-06 -3.6272916e-06 -2.9316465e-06 1.5858345e-06 -507.22189 0 1232600 -507.22189 -507.22189 3.2123519e-09 1.5995794e-09 5.9085373e-09 2.128939e-09 -507.22189 0 1232653 -507.22189 -507.22189 3.7477014e-10 4.2710584e-09 2.6495563e-09 -5.7963044e-09 -507.22189 0 Loop time of 1.97923 on 1 procs for 794 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 = -507.221661959 -507.221885718 -507.221885718 Force two-norm initial, final = 0.196669 6.70899e-12 Force max component initial, final = 0.182735 4.58251e-12 Final line search alpha, max atom move = 1 4.58251e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7782 | 1.7782 | 1.7782 | 0.0 | 89.84 Neigh | 0.032054 | 0.032054 | 0.032054 | 0.0 | 1.62 Comm | 0.037061 | 0.037061 | 0.037061 | 0.0 | 1.87 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.05 Other | | 0.1307 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 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 : 1232653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232653 -507.21232 -507.21232 43.225986 34.823143 -11.792052 106.64687 -507.21232 0 1232700 -507.21235 -507.21235 4.1696986 -2.1961112 8.9437289 5.7614782 -507.21235 0 1232800 -507.21236 -507.21236 0.076267236 -0.43142424 -0.055283104 0.71550905 -507.21236 0 1232900 -507.21236 -507.21236 0.36817221 0.077514995 0.36678885 0.6602128 -507.21236 0 1233000 -507.21236 -507.21236 0.35986663 0.30576287 0.32378781 0.45004923 -507.21236 0 1233100 -507.21236 -507.21236 0.0007298799 -0.0064770171 -0.0026565325 0.011323189 -507.21236 0 1233200 -507.21236 -507.21236 7.1078467e-05 5.6860944e-05 7.873019e-05 7.7644267e-05 -507.21236 0 1233300 -507.21236 -507.21236 -2.6555458e-08 5.852696e-10 -5.6099165e-08 -2.4152478e-08 -507.21236 0 1233400 -507.21236 -507.21236 7.3326319e-09 1.220963e-08 -7.0331055e-09 1.6821371e-08 -507.21236 0 1233497 -507.21236 -507.21236 3.0277644e-09 -3.8931351e-10 7.6026825e-09 1.8699244e-09 -507.21236 0 Loop time of 2.04082 on 1 procs for 844 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.212323708 -507.212355248 -507.212355248 Force two-norm initial, final = 0.0910195 6.41843e-12 Force max component initial, final = 0.0843218 6.01153e-12 Final line search alpha, max atom move = 1 6.01153e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8629 | 1.8629 | 1.8629 | 0.0 | 91.28 Neigh | 0.01074 | 0.01074 | 0.01074 | 0.0 | 0.53 Comm | 0.039247 | 0.039247 | 0.039247 | 0.0 | 1.92 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.05 Other | | 0.1267 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 1233497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233497 -507.22023 -507.22023 26.185771 80.085951 27.526652 -29.05529 -507.22023 0 1233500 -507.22024 -507.22024 40.704319 63.136191 159.84205 -100.86529 -507.22024 0 1233600 -507.22028 -507.22028 -0.23019458 -0.23738607 -0.77854907 0.32535139 -507.22028 0 1233700 -507.22028 -507.22028 -0.010757034 -0.037329551 0.045353056 -0.040294606 -507.22028 0 1233800 -507.22028 -507.22028 0.00075434386 -0.0001152669 -0.0015507833 0.0039290818 -507.22028 0 1233900 -507.22028 -507.22028 -4.7765424e-06 -9.2345625e-05 0.00032142597 -0.00024340997 -507.22028 0 1233976 -507.22028 -507.22028 3.0576954e-08 2.1748817e-08 3.8735048e-08 3.1246997e-08 -507.22028 0 Loop time of 1.47724 on 1 procs for 479 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 = -507.220231772 -507.220277211 -507.220277211 Force two-norm initial, final = 0.0779626 6.54609e-11 Force max component initial, final = 0.0633246 3.0628e-11 Final line search alpha, max atom move = 1 3.0628e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3523 | 1.3523 | 1.3523 | 0.0 | 91.54 Neigh | 0.0029993 | 0.0029993 | 0.0029993 | 0.0 | 0.20 Comm | 0.03416 | 0.03416 | 0.03416 | 0.0 | 2.31 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.04 Other | | 0.08698 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233976 -507.24735 -507.24735 8.7410885 138.16779 61.623692 -173.56822 -507.24735 0 1234000 -507.24762 -507.24762 25.767849 83.627879 -10.20527 3.8809393 -507.24762 0 1234100 -507.24764 -507.24764 2.8972846 3.798035 -0.72573585 5.6195546 -507.24764 0 1234200 -507.24764 -507.24764 0.26229066 1.4380225 -0.78942945 0.13827894 -507.24764 0 1234300 -507.24764 -507.24764 0.83702636 1.2779545 0.48799446 0.74513017 -507.24764 0 1234400 -507.24764 -507.24764 0.0028626187 -0.0050425554 -0.020656935 0.034287346 -507.24764 0 1234500 -507.24764 -507.24764 0.00011239867 0.00035740638 -5.0974987e-05 3.0764617e-05 -507.24764 0 1234600 -507.24764 -507.24764 -1.3988478e-08 -7.8388066e-08 1.2321601e-07 -8.6793374e-08 -507.24764 0 1234664 -507.24764 -507.24764 -9.8788171e-09 -1.5311065e-08 -1.4526005e-08 2.0061853e-10 -507.24764 0 Loop time of 2.43907 on 1 procs for 688 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 = -507.247354686 -507.247639296 -507.247639296 Force two-norm initial, final = 0.196369 1.86817e-11 Force max component initial, final = 0.13724 1.21052e-11 Final line search alpha, max atom move = 1 1.21052e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1736 | 2.1736 | 2.1736 | 0.0 | 89.12 Neigh | 0.01692 | 0.01692 | 0.01692 | 0.0 | 0.69 Comm | 0.062363 | 0.062363 | 0.062363 | 0.0 | 2.56 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.04 Other | | 0.1852 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1234664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234664 -507.29452 -507.29452 23.202019 276.98587 89.310605 -296.69041 -507.29452 0 1234700 -507.29515 -507.29515 -16.318204 -27.353063 -16.465212 -5.1363361 -507.29515 0 1234800 -507.29519 -507.29519 5.8329616 6.1686939 8.9225908 2.4076001 -507.29519 0 1234900 -507.29519 -507.29519 -2.7129703 -3.586532 -2.6001915 -1.9521875 -507.29519 0 1235000 -507.29519 -507.29519 -0.46222076 -1.8032554 -1.0445609 1.461154 -507.29519 0 1235100 -507.29519 -507.29519 0.04557475 0.032921456 0.07314292 0.030659874 -507.29519 0 1235200 -507.29519 -507.29519 0.00027654009 0.00040347181 0.00032179275 0.00010435573 -507.29519 0 1235300 -507.29519 -507.29519 3.1446384e-07 3.6931131e-06 1.5811926e-06 -4.3309143e-06 -507.29519 0 1235400 -507.29519 -507.29519 -1.0717727e-08 -1.6674777e-07 1.1284561e-07 2.1748979e-08 -507.29519 0 1235490 -507.29519 -507.29519 7.1797023e-09 6.3161798e-09 -7.8534545e-10 1.6008273e-08 -507.29519 0 Loop time of 1.87691 on 1 procs for 826 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 = -507.294517998 -507.295192782 -507.295192782 Force two-norm initial, final = 0.346284 1.38032e-11 Force max component initial, final = 0.234573 1.2657e-11 Final line search alpha, max atom move = 1 1.2657e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6439 | 1.6439 | 1.6439 | 0.0 | 87.59 Neigh | 0.088031 | 0.088031 | 0.088031 | 0.0 | 4.69 Comm | 0.038856 | 0.038856 | 0.038856 | 0.0 | 2.07 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.05 Other | | 0.105 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 112 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235490 -507.36032 -507.36032 44.458302 432.01772 108.19616 -406.83897 -507.36032 0 1235500 -507.36123 -507.36123 -324.79679 -525.91532 -290.4969 -157.97816 -507.36123 0 1235600 -507.36149 -507.36149 -1.019076 1.041203 -3.3617684 -0.73666255 -507.36149 0 1235700 -507.3615 -507.3615 -0.81992374 -0.78182018 -0.75875993 -0.9191911 -507.3615 0 1235800 -507.3615 -507.3615 -0.44035051 -0.3643667 -0.47548062 -0.48120422 -507.3615 0 1235900 -507.3615 -507.3615 -0.15905355 -0.085423802 -0.21159491 -0.18014193 -507.3615 0 1236000 -507.3615 -507.3615 0.0077187361 0.010571226 0.0087966591 0.0037883231 -507.3615 0 1236100 -507.3615 -507.3615 -0.00094550891 -0.0048916261 0.0033396702 -0.0012845709 -507.3615 0 1236200 -507.3615 -507.3615 -2.8277198e-06 3.4181617e-05 0.00012285689 -0.00016552167 -507.3615 0 1236300 -507.3615 -507.3615 6.498694e-09 -1.902604e-08 1.2428322e-07 -8.5761099e-08 -507.3615 0 1236400 -507.3615 -507.3615 -6.2305399e-10 -6.1600411e-11 -1.038031e-10 -1.7037585e-09 -507.3615 0 1236471 -507.3615 -507.3615 1.1676499e-09 4.4537966e-09 -7.0200612e-10 -2.4884073e-10 -507.3615 0 Loop time of 2.11019 on 1 procs for 981 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 = -507.360324364 -507.361496219 -507.361496219 Force two-norm initial, final = 0.497398 4.34917e-12 Force max component initial, final = 0.341525 3.51999e-12 Final line search alpha, max atom move = 1 3.51999e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8754 | 1.8754 | 1.8754 | 0.0 | 88.87 Neigh | 0.060641 | 0.060641 | 0.060641 | 0.0 | 2.87 Comm | 0.043556 | 0.043556 | 0.043556 | 0.0 | 2.06 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.05 Other | | 0.1292 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 1236471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236471 -507.4421 -507.4421 46.392693 547.27975 115.33012 -523.43179 -507.4421 0 1236500 -507.44379 -507.44379 -18.686482 -7.4763314 -18.570469 -30.012645 -507.44379 0 1236600 -507.44389 -507.44389 -0.90687623 -10.672869 -14.623325 22.575565 -507.44389 0 1236700 -507.4439 -507.4439 3.9419088 0.012798913 5.112511 6.7004165 -507.4439 0 1236800 -507.4439 -507.4439 -0.98882615 -1.843206 -2.0605301 0.93725763 -507.4439 0 1236900 -507.4439 -507.4439 -0.17376891 0.21068725 -0.11684301 -0.61515097 -507.4439 0 1237000 -507.4439 -507.4439 -0.001838081 0.0075801258 -0.012808774 -0.00028559523 -507.4439 0 1237100 -507.4439 -507.4439 -6.2797214e-06 -5.5318091e-06 -1.8313354e-05 5.0059993e-06 -507.4439 0 1237200 -507.4439 -507.4439 -1.2348479e-07 -6.2149621e-09 8.7750278e-08 -4.5198968e-07 -507.4439 0 1237276 -507.4439 -507.4439 -1.2923651e-08 -1.4838791e-09 -1.9513582e-08 -1.7773492e-08 -507.4439 0 Loop time of 1.78078 on 1 procs for 805 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 = -507.442098646 -507.443902435 -507.443902435 Force two-norm initial, final = 0.629646 2.10501e-11 Force max component initial, final = 0.432581 1.54223e-11 Final line search alpha, max atom move = 1 1.54223e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5515 | 1.5515 | 1.5515 | 0.0 | 87.13 Neigh | 0.084664 | 0.084664 | 0.084664 | 0.0 | 4.75 Comm | 0.038208 | 0.038208 | 0.038208 | 0.0 | 2.15 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.05 Other | | 0.1053 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 1237276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237276 -507.53726 -507.53726 1.6371587 577.06379 100.96269 -673.115 -507.53726 0 1237300 -507.5397 -507.5397 3.1267141 36.372546 -35.573027 8.5806237 -507.5397 0 1237400 -507.53995 -507.53995 -0.08315146 0.72136839 -1.6333249 0.66250215 -507.53995 0 1237500 -507.53995 -507.53995 -0.21365435 -2.9270559 0.38386765 1.9022252 -507.53995 0 1237600 -507.53995 -507.53995 -0.45080183 -0.70768989 -1.8602906 1.215575 -507.53995 0 1237700 -507.53995 -507.53995 0.10768648 0.041324651 0.099743636 0.18199114 -507.53995 0 1237800 -507.53995 -507.53995 0.002537655 0.0021061216 -0.0030016711 0.0085085145 -507.53995 0 1237900 -507.53995 -507.53995 0.00045287273 0.00064939397 0.00027205828 0.00043716594 -507.53995 0 1238000 -507.53995 -507.53995 -7.0009526e-05 -7.5352194e-05 -7.1908498e-05 -6.2767886e-05 -507.53995 0 1238100 -507.53995 -507.53995 -8.3429878e-08 -2.5035285e-08 2.2482402e-07 -4.5007837e-07 -507.53995 0 1238173 -507.53995 -507.53995 2.6715812e-09 1.5389914e-09 5.5793993e-09 8.9635273e-10 -507.53995 0 Loop time of 1.9056 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 = -507.537259219 -507.539954734 -507.539954734 Force two-norm initial, final = 0.73477 5.36643e-12 Force max component initial, final = 0.531953 4.40864e-12 Final line search alpha, max atom move = 1 4.40864e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7051 | 1.7051 | 1.7051 | 0.0 | 89.48 Neigh | 0.044529 | 0.044529 | 0.044529 | 0.0 | 2.34 Comm | 0.039403 | 0.039403 | 0.039403 | 0.0 | 2.07 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.05 Other | | 0.1154 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 1238173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238173 -507.64461 -507.64461 -88.03684 515.15923 62.883852 -842.15361 -507.64461 0 1238200 -507.64782 -507.64782 -102.14455 18.450671 -170.60985 -154.27447 -507.64782 0 1238300 -507.64817 -507.64817 -6.358146 -16.115554 3.3323013 -6.2911853 -507.64817 0 1238400 -507.64818 -507.64818 0.84802831 0.69568896 1.5741499 0.27424608 -507.64818 0 1238500 -507.64818 -507.64818 0.20776038 -0.20656752 -0.054156407 0.88400505 -507.64818 0 1238600 -507.64818 -507.64818 0.47000969 0.47761897 0.52925837 0.40315174 -507.64818 0 1238700 -507.64818 -507.64818 -0.14647717 -0.078130266 -0.19635278 -0.16494846 -507.64818 0 1238800 -507.64818 -507.64818 -0.0039553883 0.0030004748 0.0030575999 -0.01792424 -507.64818 0 1238860 -507.64818 -507.64818 0.0024611173 0.0029680129 0.0036658699 0.00074946907 -507.64818 0 Loop time of 1.46894 on 1 procs for 687 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 = -507.644612748 -507.648177249 -507.648177249 Force two-norm initial, final = 0.816256 4.67694e-06 Force max component initial, final = 0.665392 2.89583e-06 Final line search alpha, max atom move = 1 2.89583e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3062 | 1.3062 | 1.3062 | 0.0 | 88.92 Neigh | 0.043076 | 0.043076 | 0.043076 | 0.0 | 2.93 Comm | 0.030514 | 0.030514 | 0.030514 | 0.0 | 2.08 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.05 Other | | 0.08827 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 1238860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238860 -507.75925 -507.75925 -50.227699 546.78858 72.899883 -770.37156 -507.75925 0 1238900 -507.76164 -507.76164 112.28083 12.831438 217.50626 106.50481 -507.76164 0 1239000 -507.76179 -507.76179 -2.1345361 -1.3763914 -4.0884563 -0.9387604 -507.76179 0 1239100 -507.76179 -507.76179 0.39306875 0.91607207 1.7289152 -1.465781 -507.76179 0 1239200 -507.76179 -507.76179 0.038050011 0.29432672 0.35892001 -0.5390967 -507.76179 0 1239300 -507.76179 -507.76179 0.023265454 0.020757686 0.027024727 0.022013948 -507.76179 0 1239400 -507.76179 -507.76179 0.00013087272 0.00019926423 9.866839e-05 9.4685552e-05 -507.76179 0 1239500 -507.76179 -507.76179 -1.4071926e-07 1.2954952e-06 2.5737859e-07 -1.9750315e-06 -507.76179 0 1239600 -507.76179 -507.76179 -1.6661045e-08 -1.9263198e-08 -2.561704e-08 -5.1028964e-09 -507.76179 0 1239616 -507.76179 -507.76179 2.3318511e-09 5.4934147e-09 3.5534286e-09 -2.0512899e-09 -507.76179 0 Loop time of 1.66305 on 1 procs for 756 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 = -507.759246874 -507.761790813 -507.761790813 Force two-norm initial, final = 0.775669 6.11886e-12 Force max component initial, final = 0.608507 4.33746e-12 Final line search alpha, max atom move = 1 4.33746e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4591 | 1.4591 | 1.4591 | 0.0 | 87.74 Neigh | 0.067217 | 0.067217 | 0.067217 | 0.0 | 4.04 Comm | 0.035966 | 0.035966 | 0.035966 | 0.0 | 2.16 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.05 Other | | 0.09971 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239616 -507.86814 -507.86814 3.9653951 543.47572 106.50181 -638.08135 -507.86814 0 1239700 -507.8698 -507.8698 -3.7633839 -6.840827 -7.7373196 3.287995 -507.8698 0 1239800 -507.8698 -507.8698 -2.2823575 -2.3445979 -2.3127021 -2.1897726 -507.8698 0 1239900 -507.86981 -507.86981 -0.66072721 -0.27634573 -1.7705751 0.064739217 -507.86981 0 1240000 -507.86981 -507.86981 -1.2911841 -2.0111622 -0.62263718 -1.2397528 -507.86981 0 1240100 -507.86981 -507.86981 0.22850352 0.42670448 0.079092861 0.17971322 -507.86981 0 1240200 -507.86981 -507.86981 -0.048858929 -0.093786777 0.028389168 -0.081179179 -507.86981 0 1240300 -507.86981 -507.86981 -0.015843255 -0.099867208 0.038632856 0.013704588 -507.86981 0 1240400 -507.86981 -507.86981 1.3825226e-05 0.00011305807 -7.2245444e-05 6.6305131e-07 -507.86981 0 1240500 -507.86981 -507.86981 1.8495115e-07 -5.0038305e-08 4.3036008e-08 5.6185574e-07 -507.86981 0 1240600 -507.86981 -507.86981 2.4791744e-09 1.9719566e-09 -2.3320299e-09 7.7975964e-09 -507.86981 0 1240631 -507.86981 -507.86981 2.6339104e-09 6.494742e-09 7.5617415e-09 -6.1547523e-09 -507.86981 0 Loop time of 2.19582 on 1 procs for 1015 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 = -507.868143131 -507.869805558 -507.869805558 Force two-norm initial, final = 0.687517 9.41354e-12 Force max component initial, final = 0.503924 5.97152e-12 Final line search alpha, max atom move = 1 5.97152e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9441 | 1.9441 | 1.9441 | 0.0 | 88.53 Neigh | 0.072726 | 0.072726 | 0.072726 | 0.0 | 3.31 Comm | 0.045811 | 0.045811 | 0.045811 | 0.0 | 2.09 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.05 Other | | 0.1319 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37286 ave 37286 max 37286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37286 Ave neighs/atom = 321.431 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240631 -507.96433 -507.96433 -23.744953 423.66027 131.38508 -626.28021 -507.96433 0 1240700 -507.96584 -507.96584 14.474406 -16.616906 7.954157 52.085967 -507.96584 0 1240800 -507.96591 -507.96591 2.3335956 4.8178711 0.026483499 2.1564323 -507.96591 0 1240900 -507.96592 -507.96592 0.80454354 2.0225349 -1.0834113 1.4745071 -507.96592 0 1241000 -507.96592 -507.96592 0.0063570352 -0.24311105 0.50627721 -0.24409505 -507.96592 0 1241100 -507.96592 -507.96592 -0.0015351388 0.013420086 -0.00082592131 -0.017199582 -507.96592 0 1241200 -507.96592 -507.96592 0.00079942402 0.0022549662 -0.0052351448 0.0053784507 -507.96592 0 1241300 -507.96592 -507.96592 -0.00043495098 0.00028027903 -0.00046282842 -0.0011223036 -507.96592 0 1241400 -507.96592 -507.96592 3.0369345e-07 1.0080831e-06 1.617125e-06 -1.7141278e-06 -507.96592 0 1241500 -507.96592 -507.96592 5.0631639e-09 1.2273131e-08 -7.5527257e-09 1.0469086e-08 -507.96592 0 1241501 -507.96592 -507.96592 -1.5236967e-08 -1.4659929e-09 -2.6698541e-08 -1.7546366e-08 -507.96592 0 Loop time of 1.92672 on 1 procs for 870 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 = -507.964327494 -507.965917345 -507.965917345 Force two-norm initial, final = 0.626732 2.5333e-11 Force max component initial, final = 0.494556 2.10811e-11 Final line search alpha, max atom move = 1 2.10811e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6607 | 1.6607 | 1.6607 | 0.0 | 86.19 Neigh | 0.11008 | 0.11008 | 0.11008 | 0.0 | 5.71 Comm | 0.04234 | 0.04234 | 0.04234 | 0.0 | 2.20 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.05 Other | | 0.1124 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37234 ave 37234 max 37234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37234 Ave neighs/atom = 320.983 Neighbor list builds = 136 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241501 -508.04618 -508.04618 -88.759685 242.35561 150.56715 -659.20182 -508.04618 0 1241600 -508.04787 -508.04787 -21.364125 -5.2797486 -30.033375 -28.779252 -508.04787 0 1241700 -508.04791 -508.04791 -1.9601522 -3.8381993 -1.1649658 -0.87729148 -508.04791 0 1241800 -508.04791 -508.04791 -1.3803748 0.47755338 -2.1629359 -2.4557418 -508.04791 0 1241900 -508.04791 -508.04791 -0.0021953443 0.01220497 0.042816148 -0.061607151 -508.04791 0 1242000 -508.04791 -508.04791 0.0090753726 0.011995225 0.0060964962 0.0091343962 -508.04791 0 1242100 -508.04791 -508.04791 0.00025356985 -0.0018064029 0.0011964315 0.0013706809 -508.04791 0 1242200 -508.04791 -508.04791 7.4304456e-07 0.00013660251 -0.00029060807 0.00015623469 -508.04791 0 1242300 -508.04791 -508.04791 5.0402385e-09 -9.8545677e-08 6.1666323e-08 5.200007e-08 -508.04791 0 1242400 -508.04791 -508.04791 -1.952263e-09 -3.2600757e-09 -5.6021195e-10 -2.0365014e-09 -508.04791 0 1242413 -508.04791 -508.04791 -2.1143486e-09 -7.5090823e-10 -9.1040566e-10 -4.6817318e-09 -508.04791 0 Loop time of 1.92607 on 1 procs for 912 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 = -508.046175296 -508.047910755 -508.047910755 Force two-norm initial, final = 0.590166 4.30053e-12 Force max component initial, final = 0.520498 3.69715e-12 Final line search alpha, max atom move = 1 3.69715e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7166 | 1.7166 | 1.7166 | 0.0 | 89.12 Neigh | 0.055525 | 0.055525 | 0.055525 | 0.0 | 2.88 Comm | 0.039566 | 0.039566 | 0.039566 | 0.0 | 2.05 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.05 Other | | 0.1132 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242413 -508.1131 -508.1131 -150.37061 17.018684 158.34862 -626.47913 -508.1131 0 1242500 -508.11462 -508.11462 5.8628518 -1.7282658 12.730671 6.58615 -508.11462 0 1242600 -508.11463 -508.11463 0.59372209 1.9826481 4.4418762 -4.6433581 -508.11463 0 1242700 -508.11463 -508.11463 -0.005461511 -0.04912151 0.0081158729 0.024621104 -508.11463 0 1242800 -508.11463 -508.11463 1.3043157e-06 -3.9590254e-05 0.00041462178 -0.00037111858 -508.11463 0 1242900 -508.11463 -508.11463 -1.1357082e-07 -2.0931805e-07 5.4288251e-08 -1.8568267e-07 -508.11463 0 1243000 -508.11463 -508.11463 1.4620481e-08 2.2567083e-08 1.9224983e-09 1.9371862e-08 -508.11463 0 1243034 -508.11463 -508.11463 1.1884456e-09 -1.1783069e-09 3.1325485e-10 4.4303887e-09 -508.11463 0 Loop time of 1.32622 on 1 procs for 621 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 = -508.113099649 -508.114630659 -508.114630659 Force two-norm initial, final = 0.532299 3.97709e-12 Force max component initial, final = 0.494589 3.49797e-12 Final line search alpha, max atom move = 1 3.49797e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1915 | 1.1915 | 1.1915 | 0.0 | 89.84 Neigh | 0.025825 | 0.025825 | 0.025825 | 0.0 | 1.95 Comm | 0.027456 | 0.027456 | 0.027456 | 0.0 | 2.07 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.06 Other | | 0.08055 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243034 -508.16322 -508.16322 -189.02949 -229.01893 143.08211 -481.15165 -508.16322 0 1243100 -508.16407 -508.16407 2.2444257 -6.8493005 -19.342966 32.925544 -508.16407 0 1243200 -508.16409 -508.16409 -0.64795023 -1.9428877 -0.41469636 0.4137334 -508.16409 0 1243300 -508.16409 -508.16409 0.025568352 0.23133166 0.074506006 -0.22913261 -508.16409 0 1243400 -508.16409 -508.16409 0.059645067 0.04890552 0.1111581 0.018871586 -508.16409 0 1243500 -508.16409 -508.16409 -0.00073723128 0.00062931404 -0.0056952175 0.0028542096 -508.16409 0 1243600 -508.16409 -508.16409 -0.0025339585 -0.0053804531 -0.0027290612 0.00050763897 -508.16409 0 1243700 -508.16409 -508.16409 -0.00035652369 -0.00026287548 -0.00022195565 -0.00058473994 -508.16409 0 1243740 -508.16409 -508.16409 0.00022730814 0.00022583793 0.0002314325 0.000224654 -508.16409 0 Loop time of 1.48002 on 1 procs for 706 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 = -508.163216104 -508.164088976 -508.164088976 Force two-norm initial, final = 0.45009 3.12954e-07 Force max component initial, final = 0.379793 1.82635e-07 Final line search alpha, max atom move = 1 1.82635e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3225 | 1.3225 | 1.3225 | 0.0 | 89.36 Neigh | 0.037435 | 0.037435 | 0.037435 | 0.0 | 2.53 Comm | 0.030008 | 0.030008 | 0.030008 | 0.0 | 2.03 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.05 Other | | 0.08905 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243740 -508.19378 -508.19378 -187.00795 -448.57222 131.69706 -244.14868 -508.19378 0 1243800 -508.19403 -508.19403 -1.7005965 -3.0812611 1.07235 -3.0928784 -508.19403 0 1243900 -508.19403 -508.19403 -0.18611692 -0.093596016 0.34134079 -0.80609553 -508.19403 0 1244000 -508.19403 -508.19403 -0.06286619 -0.19347873 0.093788282 -0.088908122 -508.19403 0 1244100 -508.19403 -508.19403 0.00042086418 -0.004482718 0.048893659 -0.043148348 -508.19403 0 1244200 -508.19403 -508.19403 -0.0012243228 -0.0012450523 -0.0013077706 -0.0011201454 -508.19403 0 1244300 -508.19403 -508.19403 -1.8830233e-07 -4.5705372e-08 -5.4215067e-07 2.2949058e-08 -508.19403 0 1244400 -508.19403 -508.19403 9.6836794e-08 1.5163552e-07 2.8054129e-07 -1.4166642e-07 -508.19403 0 1244482 -508.19403 -508.19403 4.5972847e-09 3.5741822e-09 3.0090565e-09 7.2086155e-09 -508.19403 0 Loop time of 1.57977 on 1 procs for 742 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 = -508.193784296 -508.194032693 -508.194032693 Force two-norm initial, final = 0.420017 9.86379e-12 Force max component initial, final = 0.354018 5.68876e-12 Final line search alpha, max atom move = 1 5.68876e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4291 | 1.4291 | 1.4291 | 0.0 | 90.47 Neigh | 0.019891 | 0.019891 | 0.019891 | 0.0 | 1.26 Comm | 0.032393 | 0.032393 | 0.032393 | 0.0 | 2.05 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.0013428 | 0.0013428 | 0.0013428 | 0.0 | 0.08 Other | | 0.09683 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244482 -508.20277 -508.20277 -133.87555 -564.0679 144.82957 17.611685 -508.20277 0 1244500 -508.20285 -508.20285 -7.4837197 -3.8143898 -10.429036 -8.2077329 -508.20285 0 1244600 -508.20285 -508.20285 0.40212004 -0.071476082 -1.0005615 2.2783977 -508.20285 0 1244700 -508.20285 -508.20285 0.18045913 -0.35928195 -0.36747847 1.2681378 -508.20285 0 1244800 -508.20285 -508.20285 -0.21262653 0.16733667 0.71445396 -1.5196702 -508.20285 0 1244900 -508.20285 -508.20285 0.04067967 0.020558343 0.097422162 0.0040585035 -508.20285 0 1245000 -508.20285 -508.20285 0.0341272 -0.017035407 0.059398308 0.060018698 -508.20285 0 1245100 -508.20285 -508.20285 0.005747451 0.027666918 0.0081430529 -0.018567617 -508.20285 0 1245200 -508.20285 -508.20285 0.00018358225 0.00018487436 0.00018297195 0.00018290045 -508.20285 0 1245226 -508.20285 -508.20285 0.00047716687 0.00050445648 7.522758e-05 0.00085181656 -508.20285 0 Loop time of 1.53174 on 1 procs for 744 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 = -508.20276957 -508.202854083 -508.202854083 Force two-norm initial, final = 0.46021 7.87717e-07 Force max component initial, final = 0.445111 6.72103e-07 Final line search alpha, max atom move = 1 6.72103e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3978 | 1.3978 | 1.3978 | 0.0 | 91.25 Neigh | 0.0096316 | 0.0096316 | 0.0096316 | 0.0 | 0.63 Comm | 0.030064 | 0.030064 | 0.030064 | 0.0 | 1.96 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.06 Other | | 0.0932 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245226 -508.18955 -508.18955 -63.727467 -589.33699 174.6663 223.48829 -508.18955 0 1245300 -508.18981 -508.18981 2.6884032 1.7479234 3.4047258 2.9125603 -508.18981 0 1245400 -508.18981 -508.18981 0.085164399 0.048100456 0.16179964 0.0455931 -508.18981 0 1245500 -508.18981 -508.18981 -0.0012958705 -0.0086574898 -0.015583619 0.020353497 -508.18981 0 1245600 -508.18981 -508.18981 -1.0911494e-05 -4.2312863e-05 3.8636526e-05 -2.9058147e-05 -508.18981 0 1245700 -508.18981 -508.18981 -9.0039331e-07 6.4370197e-07 -3.4900121e-08 -3.3099818e-06 -508.18981 0 1245800 -508.18981 -508.18981 -1.2148209e-09 1.5060795e-09 1.1461563e-09 -6.2966985e-09 -508.18981 0 Loop time of 1.19803 on 1 procs for 574 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.189550302 -508.189808058 -508.189808058 Force two-norm initial, final = 0.519477 7.47999e-12 Force max component initial, final = 0.465018 4.9678e-12 Final line search alpha, max atom move = 1 4.9678e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0882 | 1.0882 | 1.0882 | 0.0 | 90.83 Neigh | 0.011457 | 0.011457 | 0.011457 | 0.0 | 0.96 Comm | 0.024457 | 0.024457 | 0.024457 | 0.0 | 2.04 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.06 Other | | 0.07308 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245800 -508.15378 -508.15378 -29.258459 -600.59575 197.62083 315.19954 -508.15378 0 1245900 -508.15416 -508.15416 0.55672528 0.49911624 1.2514941 -0.080434533 -508.15416 0 1246000 -508.15416 -508.15416 0.014949993 0.0061281981 0.0040901618 0.034631618 -508.15416 0 1246100 -508.15416 -508.15416 0.0040137691 0.0026686993 0.0055880136 0.0037845944 -508.15416 0 1246200 -508.15416 -508.15416 7.8032465e-06 2.0580122e-05 -1.5907201e-05 1.8736819e-05 -508.15416 0 1246300 -508.15416 -508.15416 1.8209566e-08 5.5312981e-08 -3.176549e-08 3.1081206e-08 -508.15416 0 1246336 -508.15416 -508.15416 -5.4606022e-09 -1.0760851e-09 -2.6758813e-09 -1.262984e-08 -508.15416 0 Loop time of 1.12482 on 1 procs for 536 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 = -508.153775336 -508.154157584 -508.154157584 Force two-norm initial, final = 0.562781 1.04361e-11 Force max component initial, final = 0.473891 9.96408e-12 Final line search alpha, max atom move = 1 9.96408e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0176 | 1.0176 | 1.0176 | 0.0 | 90.47 Neigh | 0.014303 | 0.014303 | 0.014303 | 0.0 | 1.27 Comm | 0.02259 | 0.02259 | 0.02259 | 0.0 | 2.01 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.10 Other | | 0.06902 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246336 -508.09541 -508.09541 -11.971793 -597.57947 209.65907 352.00502 -508.09541 0 1246400 -508.09583 -508.09583 -11.861616 -19.679503 -30.500682 14.595337 -508.09583 0 1246500 -508.09584 -508.09584 -1.8850129 -2.3734161 -3.7251709 0.44354834 -508.09584 0 1246600 -508.09584 -508.09584 -0.0074052882 -0.00075065246 -0.018574073 -0.0028911391 -508.09584 0 1246700 -508.09584 -508.09584 -0.00064258092 -0.0021070708 0.00084899819 -0.00066967016 -508.09584 0 1246800 -508.09584 -508.09584 -8.5801696e-07 3.2848528e-08 6.7346929e-07 -3.2803687e-06 -508.09584 0 1246900 -508.09584 -508.09584 -1.9290884e-10 -2.2516508e-08 9.8129578e-09 1.2124824e-08 -508.09584 0 1247000 -508.09584 -508.09584 -1.547764e-08 -4.1256782e-08 -3.4513044e-08 2.9336907e-08 -508.09584 0 1247100 -508.09584 -508.09584 -1.6443628e-09 2.236009e-10 -1.7970044e-09 -3.3596847e-09 -508.09584 0 1247101 -508.09584 -508.09584 3.5024534e-09 5.9214948e-09 3.1636597e-09 1.4222058e-09 -508.09584 0 Loop time of 1.60418 on 1 procs for 765 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 = -508.095405709 -508.095836982 -508.095836982 Force two-norm initial, final = 0.577872 5.99219e-12 Force max component initial, final = 0.471509 4.67355e-12 Final line search alpha, max atom move = 1 4.67355e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4421 | 1.4421 | 1.4421 | 0.0 | 89.90 Neigh | 0.029698 | 0.029698 | 0.029698 | 0.0 | 1.85 Comm | 0.032478 | 0.032478 | 0.032478 | 0.0 | 2.02 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.05 Other | | 0.09885 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247101 -508.01808 -508.01808 58.336114 -506.82659 220.16673 461.6682 -508.01808 0 1247200 -508.01879 -508.01879 -0.25078269 -0.12990566 -0.76064256 0.13820015 -508.01879 0 1247300 -508.01879 -508.01879 -0.66546882 0.02529025 -0.19873124 -1.8229655 -508.01879 0 1247400 -508.01879 -508.01879 0.095593428 -0.36332193 -0.26338053 0.91348275 -508.01879 0 1247500 -508.01879 -508.01879 -0.88526877 -0.3872475 -1.2066018 -1.061957 -508.01879 0 1247600 -508.01879 -508.01879 6.1185149e-05 0.0026763077 -0.0030973724 0.00060462008 -508.01879 0 1247700 -508.01879 -508.01879 3.0025361e-07 1.4488226e-06 2.7282484e-06 -3.2763102e-06 -508.01879 0 1247781 -508.01879 -508.01879 3.0726863e-07 1.3889173e-07 5.9150877e-07 1.914054e-07 -508.01879 0 Loop time of 1.41478 on 1 procs for 680 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 = -508.01807793 -508.01878784 -508.01878784 Force two-norm initial, final = 0.579538 5.18787e-10 Force max component initial, final = 0.399903 4.66684e-10 Final line search alpha, max atom move = 1 4.66684e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2766 | 1.2766 | 1.2766 | 0.0 | 90.23 Neigh | 0.023377 | 0.023377 | 0.023377 | 0.0 | 1.65 Comm | 0.028431 | 0.028431 | 0.028431 | 0.0 | 2.01 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.05 Other | | 0.08548 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37454 ave 37454 max 37454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37454 Ave neighs/atom = 322.879 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247781 -507.93285 -507.93285 208.76009 -280.815 223.21378 683.88151 -507.93285 0 1247800 -507.9343 -507.9343 -34.573589 -217.09306 130.88352 -17.51123 -507.9343 0 1247900 -507.93446 -507.93446 -1.3074151 -1.9631803 -0.97191392 -0.98715116 -507.93446 0 1248000 -507.93446 -507.93446 0.79887731 1.6114598 0.80604231 -0.020870224 -507.93446 0 1248100 -507.93446 -507.93446 0.17282136 -0.034962329 -0.068506816 0.62193323 -507.93446 0 1248200 -507.93446 -507.93446 -0.034432884 -0.064946596 -0.048891669 0.010539614 -507.93446 0 1248300 -507.93446 -507.93446 -0.00013279717 -0.0003513947 1.2425018e-05 -5.9421818e-05 -507.93446 0 1248400 -507.93446 -507.93446 -1.1671204e-06 1.0193349e-06 3.3132931e-07 -4.8520254e-06 -507.93446 0 1248492 -507.93446 -507.93446 -5.5078901e-09 -9.0541338e-09 5.0627665e-08 -5.8097202e-08 -507.93446 0 Loop time of 1.48939 on 1 procs for 711 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 = -507.932853387 -507.934461836 -507.934461836 Force two-norm initial, final = 0.633945 1.20314e-10 Force max component initial, final = 0.539633 4.58406e-11 Final line search alpha, max atom move = 1 4.58406e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3367 | 1.3367 | 1.3367 | 0.0 | 89.75 Neigh | 0.030864 | 0.030864 | 0.030864 | 0.0 | 2.07 Comm | 0.030391 | 0.030391 | 0.030391 | 0.0 | 2.04 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.05 Other | | 0.09049 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248492 -507.85491 -507.85491 279.27738 -114.34475 198.39409 753.78282 -507.85491 0 1248500 -507.8564 -507.8564 360.51201 87.363518 538.00097 456.17155 -507.8564 0 1248600 -507.85685 -507.85685 7.47752 14.023652 16.797268 -8.3883599 -507.85685 0 1248700 -507.85688 -507.85688 -7.005889 -4.987022 -6.6920799 -9.3385652 -507.85688 0 1248800 -507.85688 -507.85688 2.0147744 2.8692595 2.2588175 0.9162463 -507.85688 0 1248900 -507.85688 -507.85688 -0.04126176 -0.41399312 -0.86773275 1.1579406 -507.85688 0 1249000 -507.85688 -507.85688 0.12840292 0.13492003 0.093825384 0.15646333 -507.85688 0 1249100 -507.85688 -507.85688 -0.018698865 0.046883537 -0.002020241 -0.10095989 -507.85688 0 1249200 -507.85688 -507.85688 0.00012296952 0.0014855599 0.0001980622 -0.0013147135 -507.85688 0 1249300 -507.85688 -507.85688 1.1550773e-05 1.2036619e-05 9.4272892e-06 1.318841e-05 -507.85688 0 1249400 -507.85688 -507.85688 2.6136593e-08 -9.3685246e-08 2.4318541e-07 -7.1090383e-08 -507.85688 0 1249497 -507.85688 -507.85688 -3.0202859e-09 -2.2794384e-09 -2.8795201e-09 -3.9018993e-09 -507.85688 0 Loop time of 2.30404 on 1 procs for 1005 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 = -507.854906912 -507.856876641 -507.856876641 Force two-norm initial, final = 0.650573 4.62876e-12 Force max component initial, final = 0.59489 3.07938e-12 Final line search alpha, max atom move = 1 3.07938e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9487 | 1.9487 | 1.9487 | 0.0 | 84.58 Neigh | 0.1665 | 0.1665 | 0.1665 | 0.0 | 7.23 Comm | 0.052202 | 0.052202 | 0.052202 | 0.0 | 2.27 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.05 Other | | 0.1351 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37470 ave 37470 max 37470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37470 Ave neighs/atom = 323.017 Neighbor list builds = 206 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 : 1249497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249497 -507.79124 -507.79124 250.66987 -36.963944 159.99965 628.97389 -507.79124 0 1249500 -507.79147 -507.79147 467.63389 369.10571 127.33792 906.45805 -507.79147 0 1249600 -507.7926 -507.7926 -2.2944764 5.9367482 -6.0817862 -6.7383912 -507.7926 0 1249700 -507.7926 -507.7926 -0.020824606 0.21762493 -0.13386905 -0.1462297 -507.7926 0 1249800 -507.7926 -507.7926 0.032271964 0.036221895 0.10638539 -0.045791398 -507.7926 0 1249900 -507.7926 -507.7926 -0.0010874619 -0.0030973181 0.0027716475 -0.0029367152 -507.7926 0 1250000 -507.7926 -507.7926 1.358487e-06 -2.3113822e-06 8.7547771e-06 -2.3679339e-06 -507.7926 0 1250100 -507.7926 -507.7926 -9.3647969e-08 -5.4466644e-08 -1.3842612e-07 -8.8051142e-08 -507.7926 0 1250145 -507.7926 -507.7926 -6.4930979e-09 -2.8439076e-09 -1.6988171e-09 -1.4936569e-08 -507.7926 0 Loop time of 1.3841 on 1 procs for 648 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.791242246 -507.792604563 -507.792604563 Force two-norm initial, final = 0.536072 1.2436e-11 Force max component initial, final = 0.496504 1.17909e-11 Final line search alpha, max atom move = 1 1.17909e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2316 | 1.2316 | 1.2316 | 0.0 | 88.98 Neigh | 0.038938 | 0.038938 | 0.038938 | 0.0 | 2.81 Comm | 0.02871 | 0.02871 | 0.02871 | 0.0 | 2.07 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.05 Other | | 0.08395 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250145 -507.74439 -507.74439 204.5221 34.964302 115.56235 463.03965 -507.74439 0 1250200 -507.7451 -507.7451 7.0870197 6.9829127 10.009011 4.2691357 -507.7451 0 1250300 -507.74511 -507.74511 0.38987339 -0.59957417 1.3882108 0.38098352 -507.74511 0 1250400 -507.74511 -507.74511 0.038039995 0.3188027 -0.016448721 -0.18823399 -507.74511 0 1250500 -507.74511 -507.74511 -0.19399999 0.87299095 -0.027530201 -1.4274607 -507.74511 0 1250600 -507.74511 -507.74511 -0.0087347242 -0.017092848 -0.0035334791 -0.0055778452 -507.74511 0 1250700 -507.74511 -507.74511 -1.7824738e-05 -8.7339851e-05 0.00012154059 -8.7674952e-05 -507.74511 0 1250720 -507.74511 -507.74511 -0.00015234392 -6.9965082e-05 -0.00018393693 -0.00020312975 -507.74511 0 Loop time of 1.26802 on 1 procs for 575 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 = -507.744392542 -507.745109833 -507.745109833 Force two-norm initial, final = 0.392977 2.24973e-07 Force max component initial, final = 0.365598 1.60388e-07 Final line search alpha, max atom move = 1 1.60388e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1249 | 1.1249 | 1.1249 | 0.0 | 88.72 Neigh | 0.03684 | 0.03684 | 0.03684 | 0.0 | 2.91 Comm | 0.026319 | 0.026319 | 0.026319 | 0.0 | 2.08 Output | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.05 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.05 Other | | 0.07867 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250720 -507.71559 -507.71559 104.54864 8.2244538 54.394104 251.02735 -507.71559 0 1250800 -507.71578 -507.71578 -1.2241315 0.42236262 -1.1785906 -2.9161664 -507.71578 0 1250900 -507.71578 -507.71578 -2.1477918 -0.7188277 -6.2735521 0.54900455 -507.71578 0 1251000 -507.71578 -507.71578 -0.060674342 -0.054477437 0.050571785 -0.17811737 -507.71578 0 1251100 -507.71578 -507.71578 0.010054381 0.01521838 0.015416547 -0.00047178365 -507.71578 0 1251200 -507.71578 -507.71578 0.0002007325 0.00027003426 0.00019539247 0.00013677078 -507.71578 0 1251300 -507.71578 -507.71578 1.9059774e-08 4.0196628e-07 -6.7864781e-07 3.3386085e-07 -507.71578 0 1251400 -507.71578 -507.71578 -5.340598e-10 -2.0485213e-08 1.6362119e-08 2.5209152e-09 -507.71578 0 1251402 -507.71578 -507.71578 1.5505569e-08 1.9732143e-08 1.1753402e-08 1.5031164e-08 -507.71578 0 Loop time of 1.4039 on 1 procs for 682 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.715587082 -507.715777901 -507.715777901 Force two-norm initial, final = 0.209359 2.30871e-11 Force max component initial, final = 0.198238 1.5584e-11 Final line search alpha, max atom move = 1 1.5584e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2694 | 1.2694 | 1.2694 | 0.0 | 90.42 Neigh | 0.018834 | 0.018834 | 0.018834 | 0.0 | 1.34 Comm | 0.02843 | 0.02843 | 0.02843 | 0.0 | 2.03 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.05 Other | | 0.08626 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 Neighbor list builds = 25 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 : 1251402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251402 -507.70455 -507.70455 -5.781745 -29.505046 -14.946207 27.106018 -507.70455 0 1251500 -507.70457 -507.70457 -1.8850552 -0.42653601 -2.8344548 -2.3941747 -507.70457 0 1251600 -507.70457 -507.70457 0.36042113 -0.6891983 2.1663929 -0.39593121 -507.70457 0 1251700 -507.70457 -507.70457 -0.55529575 -1.0302544 -0.12236678 -0.51326604 -507.70457 0 1251800 -507.70457 -507.70457 -0.11199943 -0.096227782 -0.1406938 -0.099076714 -507.70457 0 1251900 -507.70457 -507.70457 1.6677724e-05 3.6836849e-05 -0.00010200267 0.000115199 -507.70457 0 1252000 -507.70457 -507.70457 2.4198298e-05 2.5819955e-05 1.4835672e-05 3.1939268e-05 -507.70457 0 1252100 -507.70457 -507.70457 6.2177394e-07 8.813843e-07 4.4513654e-07 5.3880098e-07 -507.70457 0 1252200 -507.70457 -507.70457 -4.665996e-09 -2.5719303e-08 6.4287792e-08 -5.2566476e-08 -507.70457 0 1252290 -507.70457 -507.70457 -4.3366969e-09 -8.7360465e-09 -2.3205432e-09 -1.953501e-09 -507.70457 0 Loop time of 1.86677 on 1 procs for 888 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 = -507.704549784 -507.70457214 -507.70457214 Force two-norm initial, final = 0.0398724 9.52092e-12 Force max component initial, final = 0.0233026 6.89965e-12 Final line search alpha, max atom move = 1 6.89965e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6994 | 1.6994 | 1.6994 | 0.0 | 91.03 Neigh | 0.011585 | 0.011585 | 0.011585 | 0.0 | 0.62 Comm | 0.037443 | 0.037443 | 0.037443 | 0.0 | 2.01 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.05 Other | | 0.1172 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1252290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252290 -507.71222 -507.71222 -116.54933 -66.957566 -85.203978 -197.48644 -507.71222 0 1252300 -507.71246 -507.71246 -18.548317 -26.127437 17.101999 -46.619511 -507.71246 0 1252400 -507.7125 -507.7125 -3.0249427 -1.9797052 -4.7513601 -2.3437627 -507.7125 0 1252500 -507.7125 -507.7125 -0.18291845 1.8354444 -2.0292325 -0.3549673 -507.7125 0 1252600 -507.7125 -507.7125 -0.18453491 -1.266115 -0.56900952 1.2815198 -507.7125 0 1252700 -507.7125 -507.7125 -0.00053546149 -0.060138921 -0.074373765 0.1329063 -507.7125 0 1252800 -507.7125 -507.7125 -0.0076836181 0.015165022 -0.069757084 0.031541207 -507.7125 0 1252900 -507.7125 -507.7125 -0.0024757905 0.0081861804 -0.0069231539 -0.0086903979 -507.7125 0 1253000 -507.7125 -507.7125 -0.00043747415 0.00030555065 0.0021042822 -0.0037222553 -507.7125 0 1253100 -507.7125 -507.7125 1.4021253e-06 1.9840688e-06 6.5596848e-07 1.5663387e-06 -507.7125 0 1253200 -507.7125 -507.7125 5.0439789e-10 -1.5804065e-11 2.2846688e-09 -7.556711e-10 -507.7125 0 1253205 -507.7125 -507.7125 1.8497891e-10 -3.2749775e-09 1.30938e-10 3.6989763e-09 -507.7125 0 Loop time of 1.93547 on 1 procs for 915 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 = -507.712223994 -507.712504596 -507.712504596 Force two-norm initial, final = 0.192442 4.32534e-12 Force max component initial, final = 0.155971 2.92123e-12 Final line search alpha, max atom move = 1 2.92123e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7503 | 1.7503 | 1.7503 | 0.0 | 90.43 Neigh | 0.024364 | 0.024364 | 0.024364 | 0.0 | 1.26 Comm | 0.038786 | 0.038786 | 0.038786 | 0.0 | 2.00 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.06 Other | | 0.1207 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253205 -507.73962 -507.73962 -184.64378 -18.115082 -146.29926 -389.517 -507.73962 0 1253300 -507.74046 -507.74046 -0.6353809 -7.9319555 -1.91544 7.9412527 -507.74046 0 1253400 -507.74047 -507.74047 -0.36116564 1.0262022 -0.019632099 -2.090067 -507.74047 0 1253500 -507.74047 -507.74047 0.10933357 0.19605424 -0.26376427 0.39571074 -507.74047 0 1253600 -507.74047 -507.74047 0.87162114 1.5625924 1.1726238 -0.12035275 -507.74047 0 1253700 -507.74047 -507.74047 -0.0083802466 -0.0042944262 -0.016143552 -0.0047027618 -507.74047 0 1253800 -507.74047 -507.74047 -5.4882646e-05 -7.9894142e-05 -3.0955249e-05 -5.3798548e-05 -507.74047 0 1253900 -507.74047 -507.74047 -7.6169487e-07 -1.743002e-06 9.14532e-07 -1.4566146e-06 -507.74047 0 1254000 -507.74047 -507.74047 2.4608853e-08 4.5730957e-08 4.3446736e-08 -1.5351133e-08 -507.74047 0 1254033 -507.74047 -507.74047 -2.807668e-11 6.8615408e-09 -6.9828891e-09 3.7118254e-11 -507.74047 0 Loop time of 1.70027 on 1 procs for 828 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.739617968 -507.740467456 -507.740467456 Force two-norm initial, final = 0.35112 8.00165e-12 Force max component initial, final = 0.307596 5.51335e-12 Final line search alpha, max atom move = 1 5.51335e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5204 | 1.5204 | 1.5204 | 0.0 | 89.42 Neigh | 0.039376 | 0.039376 | 0.039376 | 0.0 | 2.32 Comm | 0.035843 | 0.035843 | 0.035843 | 0.0 | 2.11 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.05 Other | | 0.1035 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254033 -507.78571 -507.78571 -212.68086 96.3431 -197.30003 -537.08564 -507.78571 0 1254100 -507.7872 -507.7872 -23.419464 -70.56792 -40.821496 41.131024 -507.7872 0 1254200 -507.78723 -507.78723 0.44425856 0.30426455 0.95014241 0.078368726 -507.78723 0 1254300 -507.78723 -507.78723 0.040259749 0.011065931 -0.018289903 0.12800322 -507.78723 0 1254400 -507.78723 -507.78723 5.5140718e-06 0.00028127884 0.00025683317 -0.00052156979 -507.78723 0 1254491 -507.78723 -507.78723 6.6117323e-06 7.6987689e-06 6.8394047e-06 5.2970233e-06 -507.78723 0 Loop time of 0.950458 on 1 procs for 458 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.785708423 -507.787229624 -507.787229624 Force two-norm initial, final = 0.486042 9.15997e-09 Force max component initial, final = 0.424045 6.07675e-09 Final line search alpha, max atom move = 1 6.07675e-09 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84416 | 0.84416 | 0.84416 | 0.0 | 88.82 Neigh | 0.026387 | 0.026387 | 0.026387 | 0.0 | 2.78 Comm | 0.021072 | 0.021072 | 0.021072 | 0.0 | 2.22 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.05 Other | | 0.05825 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 1254491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254491 -507.84777 -507.84777 -213.34488 213.51633 -243.79082 -609.76015 -507.84777 0 1254500 -507.84912 -507.84912 -73.581832 192.66814 -126.60023 -286.8134 -507.84912 0 1254600 -507.84961 -507.84961 -23.562393 -17.478767 -58.64396 5.4355473 -507.84961 0 1254700 -507.84963 -507.84963 -3.9822117 -6.9632385 -2.4000218 -2.5833747 -507.84963 0 1254800 -507.84963 -507.84963 -0.13192048 0.14102134 -0.60653279 0.069750013 -507.84963 0 1254900 -507.84963 -507.84963 -0.034997537 -0.10565215 0.11548745 -0.11482792 -507.84963 0 1255000 -507.84963 -507.84963 -0.016935797 -0.021938118 -0.0016192553 -0.027250017 -507.84963 0 1255100 -507.84963 -507.84963 -0.00034927916 -0.002095142 0.00176053 -0.00071322548 -507.84963 0 1255200 -507.84963 -507.84963 -5.6340471e-07 7.3865238e-05 -5.7270969e-05 -1.8284483e-05 -507.84963 0 1255300 -507.84963 -507.84963 4.159002e-08 4.4553813e-08 2.900201e-08 5.1214238e-08 -507.84963 0 1255357 -507.84963 -507.84963 -1.5340529e-08 5.4766191e-09 -2.3536092e-08 -2.7962113e-08 -507.84963 0 Loop time of 1.8675 on 1 procs for 866 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 = -507.847774433 -507.849632591 -507.849632591 Force two-norm initial, final = 0.574713 3.0855e-11 Force max component initial, final = 0.481308 2.20719e-11 Final line search alpha, max atom move = 1 2.20719e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.634 | 1.634 | 1.634 | 0.0 | 87.50 Neigh | 0.079006 | 0.079006 | 0.079006 | 0.0 | 4.23 Comm | 0.040158 | 0.040158 | 0.040158 | 0.0 | 2.15 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.05 Other | | 0.1131 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1255357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255357 -507.9165 -507.9165 -64.076326 487.10013 -256.62277 -422.70634 -507.9165 0 1255400 -507.91739 -507.91739 -44.555075 -76.285103 -6.3628562 -51.017264 -507.91739 0 1255500 -507.91743 -507.91743 3.0734581 0.98806399 5.4744526 2.7578578 -507.91743 0 1255600 -507.91743 -507.91743 -0.11589351 -0.29259942 0.07408216 -0.12916327 -507.91743 0 1255700 -507.91743 -507.91743 -0.17668491 0.33516703 -0.40856833 -0.45665343 -507.91743 0 1255800 -507.91743 -507.91743 0.00013465907 0.00029568385 -0.00053323752 0.00064153087 -507.91743 0 1255892 -507.91743 -507.91743 1.4757668e-05 3.4077978e-05 -6.3736408e-07 1.0832389e-05 -507.91743 0 Loop time of 1.14598 on 1 procs for 535 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.916500141 -507.91743474 -507.91743474 Force two-norm initial, final = 0.563279 7.5918e-08 Force max component initial, final = 0.384397 2.68839e-08 Final line search alpha, max atom move = 1 2.68839e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0072 | 1.0072 | 1.0072 | 0.0 | 87.89 Neigh | 0.042885 | 0.042885 | 0.042885 | 0.0 | 3.74 Comm | 0.025046 | 0.025046 | 0.025046 | 0.0 | 2.19 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.05 Other | | 0.07016 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255892 -507.97675 -507.97675 53.510264 667.41236 -239.30436 -267.5772 -507.97675 0 1255900 -507.97709 -507.97709 -9.293053 -0.41712151 0.081292319 -27.54333 -507.97709 0 1256000 -507.97719 -507.97719 1.8844215 5.5367884 2.5935999 -2.4771238 -507.97719 0 1256100 -507.97719 -507.97719 -0.24885264 1.2111248 1.2444564 -3.2021391 -507.97719 0 1256200 -507.97719 -507.97719 -1.5814556 -1.3951114 -1.8459016 -1.5033538 -507.97719 0 1256300 -507.97719 -507.97719 -0.035296276 0.072625028 0.10232528 -0.28083913 -507.97719 0 1256306 -507.97719 -507.97719 0.0063504024 0.0495086 -0.043372509 0.012915116 -507.97719 0 Loop time of 0.905638 on 1 procs for 414 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 = -507.976753222 -507.977188894 -507.977188894 Force two-norm initial, final = 0.60334 8.18963e-05 Force max component initial, final = 0.526639 3.90538e-05 Final line search alpha, max atom move = 1 3.90538e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76978 | 0.76978 | 0.76978 | 0.0 | 85.00 Neigh | 0.061033 | 0.061033 | 0.061033 | 0.0 | 6.74 Comm | 0.020828 | 0.020828 | 0.020828 | 0.0 | 2.30 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.05 Other | | 0.05337 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 1256306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256306 -508.02181 -508.02181 77.845491 685.44066 -210.62015 -241.28404 -508.02181 0 1256400 -508.02217 -508.02217 19.103062 18.340033 12.273431 26.69572 -508.02217 0 1256500 -508.02218 -508.02218 -1.4022531 -1.2835667 -4.2325908 1.3093982 -508.02218 0 1256600 -508.02218 -508.02218 1.1658478 2.2196086 -0.09504204 1.3729767 -508.02218 0 1256700 -508.02218 -508.02218 0.0080897855 0.032587175 0.030795792 -0.039113611 -508.02218 0 1256800 -508.02218 -508.02218 0.011000767 0.01395577 0.014182588 0.0048639422 -508.02218 0 1256900 -508.02218 -508.02218 0.0019618237 0.0025540974 0.0013406433 0.0019907305 -508.02218 0 1257000 -508.02218 -508.02218 2.8706242e-05 2.5262219e-05 3.2865294e-05 2.7991215e-05 -508.02218 0 1257100 -508.02218 -508.02218 1.4975333e-07 1.4755252e-07 2.0556994e-07 9.6137516e-08 -508.02218 0 1257200 -508.02218 -508.02218 -3.4513522e-09 -5.2640891e-09 -1.6534363e-09 -3.4365311e-09 -508.02218 0 1257218 -508.02218 -508.02218 -3.8029355e-09 -1.820174e-10 -6.7188533e-09 -4.5079358e-09 -508.02218 0 Loop time of 1.9462 on 1 procs for 912 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 = -508.021812459 -508.022177278 -508.022177278 Force two-norm initial, final = 0.600595 6.61732e-12 Force max component initial, final = 0.540858 5.30249e-12 Final line search alpha, max atom move = 1 5.30249e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7314 | 1.7314 | 1.7314 | 0.0 | 88.96 Neigh | 0.048715 | 0.048715 | 0.048715 | 0.0 | 2.50 Comm | 0.040992 | 0.040992 | 0.040992 | 0.0 | 2.11 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.05 Other | | 0.1239 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257218 -508.0506 -508.0506 84.652635 640.23773 -173.74693 -212.53289 -508.0506 0 1257300 -508.0509 -508.0509 -2.4487196 -12.688258 3.8566346 1.4854644 -508.0509 0 1257400 -508.05091 -508.05091 0.84872545 1.0114859 0.59684834 0.93784213 -508.05091 0 1257500 -508.05091 -508.05091 0.4355029 -0.34947456 0.50067085 1.1553124 -508.05091 0 1257600 -508.05091 -508.05091 -0.0091696485 0.12488066 0.10025019 -0.2526398 -508.05091 0 1257700 -508.05091 -508.05091 1.0071581e-05 3.6653561e-05 -4.5522308e-05 3.9083491e-05 -508.05091 0 1257800 -508.05091 -508.05091 -4.8396408e-08 1.5515328e-07 1.7616552e-07 -4.7650803e-07 -508.05091 0 1257865 -508.05091 -508.05091 7.9931874e-09 2.3965207e-08 -3.9665546e-09 3.9809103e-09 -508.05091 0 Loop time of 1.34623 on 1 procs for 647 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 = -508.050598954 -508.050907041 -508.050907041 Force two-norm initial, final = 0.552633 2.03393e-11 Force max component initial, final = 0.505189 1.89046e-11 Final line search alpha, max atom move = 1 1.89046e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2072 | 1.2072 | 1.2072 | 0.0 | 89.67 Neigh | 0.025805 | 0.025805 | 0.025805 | 0.0 | 1.92 Comm | 0.027934 | 0.027934 | 0.027934 | 0.0 | 2.08 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.05 Other | | 0.08445 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257865 -508.06337 -508.06337 112.44899 576.08251 -133.5077 -105.22785 -508.06337 0 1257900 -508.0635 -508.0635 6.3209168 8.18509 7.3560188 3.4216415 -508.0635 0 1258000 -508.0635 -508.0635 0.45102889 -0.27048605 0.81093752 0.81263521 -508.0635 0 1258100 -508.0635 -508.0635 0.36556386 -0.049782518 0.81262874 0.33384535 -508.0635 0 1258200 -508.0635 -508.0635 0.033256755 0.0034496078 0.056627173 0.039693485 -508.0635 0 1258300 -508.0635 -508.0635 -0.00032942035 0.00073401658 0.00017754829 -0.0018998259 -508.0635 0 1258400 -508.0635 -508.0635 1.665197e-06 1.3637004e-06 1.9801524e-06 1.6517383e-06 -508.0635 0 1258500 -508.0635 -508.0635 -1.9657297e-08 -4.5957533e-08 -2.2820279e-08 9.8059216e-09 -508.0635 0 1258555 -508.0635 -508.0635 4.6546355e-10 -1.1444437e-09 4.4195997e-10 2.0988744e-09 -508.0635 0 Loop time of 1.39492 on 1 procs for 690 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 = -508.06337321 -508.063504935 -508.063504935 Force two-norm initial, final = 0.474921 3.47171e-12 Force max component initial, final = 0.454566 1.65635e-12 Final line search alpha, max atom move = 1 1.65635e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2563 | 1.2563 | 1.2563 | 0.0 | 90.06 Neigh | 0.020548 | 0.020548 | 0.020548 | 0.0 | 1.47 Comm | 0.030219 | 0.030219 | 0.030219 | 0.0 | 2.17 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.05 Other | | 0.08693 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37114 ave 37114 max 37114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37114 Ave neighs/atom = 319.948 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258555 -508.0597 -508.0597 140.68434 458.21323 -105.74461 69.584401 -508.0597 0 1258600 -508.05978 -508.05978 -0.56211032 1.2417175 8.181476 -11.109524 -508.05978 0 1258700 -508.05978 -508.05978 -4.117654 -5.6776215 -1.9003803 -4.7749603 -508.05978 0 1258800 -508.05978 -508.05978 -0.00015660139 -0.00099251683 0.00044280247 7.9910192e-05 -508.05978 0 1258900 -508.05978 -508.05978 -8.3906783e-05 -0.00041867113 -1.0172029e-05 0.00017712281 -508.05978 0 1259000 -508.05978 -508.05978 3.1762393e-07 2.6656741e-07 5.0151291e-07 1.8479148e-07 -508.05978 0 1259100 -508.05978 -508.05978 -2.4844085e-09 -1.4601334e-09 -2.1753709e-09 -3.8177212e-09 -508.05978 0 1259176 -508.05978 -508.05978 9.6123417e-10 2.3009958e-09 2.6879819e-10 3.1390856e-10 -508.05978 0 Loop time of 1.23322 on 1 procs for 621 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.059700649 -508.059783448 -508.059783448 Force two-norm initial, final = 0.376157 2.54899e-12 Force max component initial, final = 0.361572 1.81554e-12 Final line search alpha, max atom move = 1 1.81554e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1249 | 1.1249 | 1.1249 | 0.0 | 91.22 Neigh | 0.004698 | 0.004698 | 0.004698 | 0.0 | 0.38 Comm | 0.02492 | 0.02492 | 0.02492 | 0.0 | 2.02 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.05 Other | | 0.07784 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 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 : 1259176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259176 -508.03906 -508.03906 141.49756 254.0551 -99.973199 270.41078 -508.03906 0 1259200 -508.03947 -508.03947 -47.534634 -35.553243 -33.252702 -73.797958 -508.03947 0 1259300 -508.03953 -508.03953 2.5574935 2.6084468 3.4378379 1.6261958 -508.03953 0 1259400 -508.03953 -508.03953 -0.12823182 0.43172281 -0.093534913 -0.72288335 -508.03953 0 1259500 -508.03953 -508.03953 -0.16136511 -0.59467575 -0.31376813 0.42434855 -508.03953 0 1259600 -508.03953 -508.03953 -0.0067226332 -0.055000969 0.0021226386 0.03271043 -508.03953 0 1259700 -508.03953 -508.03953 -0.0055273954 -0.0064388997 -0.0044145519 -0.0057287346 -508.03953 0 1259800 -508.03953 -508.03953 -0.00013495264 0.00010862312 -0.00013378733 -0.00037969372 -508.03953 0 1259900 -508.03953 -508.03953 5.4901333e-06 4.855229e-06 2.2016327e-05 -1.0401156e-05 -508.03953 0 1260000 -508.03953 -508.03953 -7.185637e-08 -2.0617287e-07 -9.154453e-10 -8.4807962e-09 -508.03953 0 1260100 -508.03953 -508.03953 9.546027e-09 1.9373216e-08 2.4590735e-09 6.8057914e-09 -508.03953 0 1260200 -508.03953 -508.03953 6.7720606e-11 5.0887729e-10 -4.0355353e-10 9.7838052e-11 -508.03953 0 1260228 -508.03953 -508.03953 -3.822604e-09 -2.096881e-09 -2.5669271e-09 -6.8040037e-09 -508.03953 0 Loop time of 2.13241 on 1 procs for 1052 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 = -508.039062393 -508.039531168 -508.039531168 Force two-norm initial, final = 0.315281 6.05827e-12 Force max component initial, final = 0.2134 5.36964e-12 Final line search alpha, max atom move = 1 5.36964e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9339 | 1.9339 | 1.9339 | 0.0 | 90.69 Neigh | 0.018808 | 0.018808 | 0.018808 | 0.0 | 0.88 Comm | 0.04332 | 0.04332 | 0.04332 | 0.0 | 2.03 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.05 Other | | 0.135 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37158 ave 37158 max 37158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37158 Ave neighs/atom = 320.328 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260228 -508.00196 -508.00196 123.23316 25.491926 -114.05738 458.26495 -508.00196 0 1260300 -508.00312 -508.00312 -1.0349597 0.044582321 3.0122845 -6.161746 -508.00312 0 1260400 -508.00313 -508.00313 0.19454387 -0.092697622 -0.36689452 1.0432238 -508.00313 0 1260500 -508.00313 -508.00313 -0.075757424 -0.11641313 -0.2109752 0.10011606 -508.00313 0 1260600 -508.00313 -508.00313 -0.0042531509 0.012777175 -0.023221767 -0.0023148607 -508.00313 0 1260700 -508.00313 -508.00313 -1.6188653e-05 0.00011748697 -0.00029694729 0.00013089436 -508.00313 0 1260800 -508.00313 -508.00313 -5.1171254e-07 -1.3692145e-07 5.791311e-07 -1.9773473e-06 -508.00313 0 1260852 -508.00313 -508.00313 -1.0483327e-09 1.8121827e-09 -1.2323803e-09 -3.7248006e-09 -508.00313 0 Loop time of 1.28021 on 1 procs for 624 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.001962623 -508.003128734 -508.003128734 Force two-norm initial, final = 0.398001 1.29379e-11 Force max component initial, final = 0.361702 2.93979e-12 Final line search alpha, max atom move = 1 2.93979e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1435 | 1.1435 | 1.1435 | 0.0 | 89.32 Neigh | 0.028159 | 0.028159 | 0.028159 | 0.0 | 2.20 Comm | 0.027157 | 0.027157 | 0.027157 | 0.0 | 2.12 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.05 Other | | 0.0805 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37158 ave 37158 max 37158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37158 Ave neighs/atom = 320.328 Neighbor list builds = 35 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 : 1260852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260852 -507.94951 -507.94951 94.657234 -173.61233 -118.41773 576.00176 -507.94951 0 1260900 -507.95108 -507.95108 55.810264 60.060535 52.642607 54.72765 -507.95108 0 1261000 -507.95115 -507.95115 -0.2579545 -0.71096215 2.9183324 -2.9812338 -507.95115 0 1261100 -507.95115 -507.95115 -0.79232633 -1.043068 1.3382297 -2.6721407 -507.95115 0 1261200 -507.95115 -507.95115 -0.12936946 -0.78055183 0.61286146 -0.22041802 -507.95115 0 1261300 -507.95115 -507.95115 -0.0038457742 -0.024985049 -0.016931225 0.030378951 -507.95115 0 1261323 -507.95115 -507.95115 0.008839175 0.014761604 -0.03810798 0.049863901 -507.95115 0 Loop time of 1.0013 on 1 procs for 471 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.949509616 -507.951147007 -507.951147007 Force two-norm initial, final = 0.511853 5.10476e-05 Force max component initial, final = 0.454707 3.93595e-05 Final line search alpha, max atom move = 1 3.93595e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87919 | 0.87919 | 0.87919 | 0.0 | 87.80 Neigh | 0.036397 | 0.036397 | 0.036397 | 0.0 | 3.63 Comm | 0.021832 | 0.021832 | 0.021832 | 0.0 | 2.18 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.06 Other | | 0.06316 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37158 ave 37158 max 37158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37158 Ave neighs/atom = 320.328 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261323 -507.88181 -507.88181 45.769713 -340.46648 -115.52379 593.29942 -507.88181 0 1261400 -507.8834 -507.8834 -5.0424316 1.6204806 -6.5286071 -10.219168 -507.8834 0 1261500 -507.88341 -507.88341 1.2242721 3.4406253 -2.2439143 2.4761052 -507.88341 0 1261600 -507.88341 -507.88341 -0.007427988 -0.0091301025 -0.020382925 0.0072290636 -507.88341 0 1261700 -507.88341 -507.88341 0.00055971517 0.0025905323 1.1363157e-05 -0.00092274994 -507.88341 0 1261800 -507.88341 -507.88341 -7.9527884e-09 -1.5099696e-08 -6.5705128e-09 -2.1881567e-09 -507.88341 0 1261900 -507.88341 -507.88341 4.3764553e-09 2.9554176e-08 -3.3151916e-09 -1.3109619e-08 -507.88341 0 1261983 -507.88341 -507.88341 3.3498332e-09 1.505717e-09 5.8324919e-09 2.7112907e-09 -507.88341 0 Loop time of 1.33205 on 1 procs for 660 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.881808417 -507.88340914 -507.88340914 Force two-norm initial, final = 0.573121 5.44244e-12 Force max component initial, final = 0.468439 4.6055e-12 Final line search alpha, max atom move = 1 4.6055e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1857 | 1.1857 | 1.1857 | 0.0 | 89.01 Neigh | 0.036031 | 0.036031 | 0.036031 | 0.0 | 2.70 Comm | 0.02825 | 0.02825 | 0.02825 | 0.0 | 2.12 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.05 Other | | 0.08127 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 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 : 1261983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261983 -507.79862 -507.79862 -7.1785686 -482.79324 -110.65588 571.91341 -507.79862 0 1262000 -507.7999 -507.7999 -8.4163237 -8.1057228 -19.745606 2.6023574 -507.7999 0 1262100 -507.80008 -507.80008 -0.46649079 -0.45250372 -0.40942412 -0.53754453 -507.80008 0 1262200 -507.80008 -507.80008 -0.016971893 -0.019163564 0.12597975 -0.15773187 -507.80008 0 1262300 -507.80008 -507.80008 -0.020447119 -0.038640822 -0.094331869 0.071631332 -507.80008 0 1262400 -507.80008 -507.80008 0.007274911 0.0038668726 0.0083345657 0.0096232947 -507.80008 0 1262500 -507.80008 -507.80008 2.424026e-05 1.7079524e-05 2.3613463e-05 3.2027794e-05 -507.80008 0 1262600 -507.80008 -507.80008 6.7813443e-09 -1.234605e-08 4.2705034e-09 2.841958e-08 -507.80008 0 1262700 -507.80008 -507.80008 -1.2668272e-09 -1.1150064e-09 -2.041556e-09 -6.4391919e-10 -507.80008 0 1262800 -507.80008 -507.80008 5.5518408e-11 -6.3329141e-10 -7.4033184e-10 1.5401785e-09 -507.80008 0 1262900 -507.80008 -507.80008 1.4143152e-09 2.6117932e-09 -1.0874775e-09 2.71863e-09 -507.80008 0 1262905 -507.80008 -507.80008 -2.1461767e-11 1.1117153e-09 -3.4634166e-10 -8.2975889e-10 -507.80008 0 Loop time of 1.8703 on 1 procs for 922 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 = -507.798617895 -507.800077744 -507.800077744 Force two-norm initial, final = 0.619341 1.41384e-12 Force max component initial, final = 0.45161 8.78124e-13 Final line search alpha, max atom move = 1 8.78124e-13 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6844 | 1.6844 | 1.6844 | 0.0 | 90.06 Neigh | 0.030261 | 0.030261 | 0.030261 | 0.0 | 1.62 Comm | 0.038625 | 0.038625 | 0.038625 | 0.0 | 2.07 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.06 Other | | 0.1157 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 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 : 1262905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262905 -507.70259 -507.70259 -14.373164 -568.38917 -97.11392 622.3836 -507.70259 0 1263000 -507.70438 -507.70438 5.4129159 10.230434 -0.97766259 6.9859767 -507.70438 0 1263100 -507.70439 -507.70439 0.91673176 1.0917671 0.018661676 1.6397665 -507.70439 0 1263200 -507.70439 -507.70439 0.12037195 0.10781175 0.12549393 0.12781017 -507.70439 0 1263300 -507.70439 -507.70439 0.0019757299 -0.0088803205 0.0055216945 0.0092858157 -507.70439 0 1263400 -507.70439 -507.70439 -6.0897178e-06 -0.00077337589 0.00047902746 0.00027607928 -507.70439 0 1263500 -507.70439 -507.70439 2.4299374e-08 -3.4588588e-07 -2.1192143e-07 6.3070544e-07 -507.70439 0 1263552 -507.70439 -507.70439 3.7636204e-08 5.1950148e-07 -5.3081194e-07 1.2421906e-07 -507.70439 0 Loop time of 1.31616 on 1 procs for 647 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 = -507.702593563 -507.704387586 -507.704387586 Force two-norm initial, final = 0.693497 6.12177e-10 Force max component initial, final = 0.491506 4.19207e-10 Final line search alpha, max atom move = 1 4.19207e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.162 | 1.162 | 1.162 | 0.0 | 88.29 Neigh | 0.046551 | 0.046551 | 0.046551 | 0.0 | 3.54 Comm | 0.028337 | 0.028337 | 0.028337 | 0.0 | 2.15 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.06 Other | | 0.07833 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 1263552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263552 -507.75521 -507.75521 -64.555672 -66.94079 250.80291 -377.52913 -507.75521 0 1263600 -507.75572 -507.75572 -46.875003 -62.696158 -55.729399 -22.199452 -507.75572 0 1263700 -507.75574 -507.75574 0.58817633 -0.40381099 1.6997219 0.46861807 -507.75574 0 1263800 -507.75574 -507.75574 0.79468788 -0.086570844 0.969756 1.5008785 -507.75574 0 1263900 -507.75574 -507.75574 0.057128757 -0.029068668 0.14308979 0.057365152 -507.75574 0 1264000 -507.75574 -507.75574 -0.00058986828 -0.00052853014 -0.00050438335 -0.00073669135 -507.75574 0 1264100 -507.75574 -507.75574 1.2889951e-07 1.5900089e-07 1.059164e-07 1.2178123e-07 -507.75574 0 1264200 -507.75574 -507.75574 1.1127697e-08 9.6726866e-09 8.1502191e-09 1.5560184e-08 -507.75574 0 1264217 -507.75574 -507.75574 3.3922066e-09 1.1694935e-09 3.7088389e-09 5.2982874e-09 -507.75574 0 Loop time of 1.37855 on 1 procs for 665 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 = -507.755210965 -507.755744528 -507.755744528 Force two-norm initial, final = 0.373432 5.41636e-12 Force max component initial, final = 0.298172 4.1848e-12 Final line search alpha, max atom move = 1 4.1848e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2407 | 1.2407 | 1.2407 | 0.0 | 90.00 Neigh | 0.023636 | 0.023636 | 0.023636 | 0.0 | 1.71 Comm | 0.028296 | 0.028296 | 0.028296 | 0.0 | 2.05 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.06 Other | | 0.08499 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 31 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264217 -507.65848 -507.65848 -14.976833 -609.24243 -87.048295 651.36022 -507.65848 0 1264300 -507.6605 -507.6605 -2.8111102 -4.8988703 -2.3593929 -1.1750675 -507.6605 0 1264400 -507.66051 -507.66051 -2.7120677 -4.1740431 -1.6595574 -2.3026025 -507.66051 0 1264500 -507.66051 -507.66051 -0.047426461 -0.31658777 0.17818517 -0.0038767789 -507.66051 0 1264600 -507.66051 -507.66051 0.40624403 0.56954411 0.21618559 0.4330024 -507.66051 0 1264700 -507.66051 -507.66051 -0.62374439 -0.5842905 -0.71482522 -0.57211744 -507.66051 0 1264800 -507.66051 -507.66051 0.047345859 0.058893144 0.056199895 0.026944539 -507.66051 0 1264900 -507.66051 -507.66051 0.00055223104 -0.0038494069 -0.0036539575 0.0091600575 -507.66051 0 1265000 -507.66051 -507.66051 0.00031008701 0.0074907267 -0.0042916412 -0.0022688245 -507.66051 0 1265100 -507.66051 -507.66051 5.5628229e-08 -1.491404e-05 2.0639966e-05 -5.5590408e-06 -507.66051 0 1265200 -507.66051 -507.66051 7.9564755e-09 1.512998e-08 -2.456527e-08 3.3304716e-08 -507.66051 0 1265239 -507.66051 -507.66051 7.9740496e-09 -7.1978593e-10 2.2310823e-08 2.3311118e-09 -507.66051 0 Loop time of 2.08153 on 1 procs for 1022 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 = -507.658477988 -507.660512619 -507.660512619 Force two-norm initial, final = 0.732 1.83049e-11 Force max component initial, final = 0.514393 1.76202e-11 Final line search alpha, max atom move = 1 1.76202e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.868 | 1.868 | 1.868 | 0.0 | 89.74 Neigh | 0.042088 | 0.042088 | 0.042088 | 0.0 | 2.02 Comm | 0.042819 | 0.042819 | 0.042819 | 0.0 | 2.06 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.06 Other | | 0.1271 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265239 -507.56539 -507.56539 47.683212 -546.29011 -87.668032 777.00777 -507.56539 0 1265300 -507.56826 -507.56826 -51.571831 -19.192419 -70.440852 -65.082222 -507.56826 0 1265400 -507.56828 -507.56828 -0.017952783 -0.15550674 -0.39454805 0.49619643 -507.56828 0 1265500 -507.56828 -507.56828 0.089483765 0.16585948 -0.088265075 0.19085689 -507.56828 0 1265600 -507.56828 -507.56828 -0.0087351118 -0.045573811 -0.0321022 0.051470675 -507.56828 0 1265700 -507.56828 -507.56828 -0.0013631044 0.0016521487 -0.0041228434 -0.0016186184 -507.56828 0 1265800 -507.56828 -507.56828 -0.0005342047 -0.00087697798 0.0004239141 -0.0011495502 -507.56828 0 1265900 -507.56828 -507.56828 -2.1728701e-06 5.4317995e-06 -1.0276109e-05 -1.6743005e-06 -507.56828 0 1266000 -507.56828 -507.56828 3.1867774e-06 -4.8129639e-07 9.8490722e-06 1.925563e-07 -507.56828 0 1266100 -507.56828 -507.56828 1.0360896e-08 6.0901842e-09 1.5110236e-08 9.8822692e-09 -507.56828 0 1266172 -507.56828 -507.56828 -2.4748734e-09 -5.3026634e-09 -1.0376024e-08 8.2540675e-09 -507.56828 0 Loop time of 1.91344 on 1 procs for 933 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 = -507.565392399 -507.568281948 -507.568281948 Force two-norm initial, final = 0.785192 1.14458e-11 Force max component initial, final = 0.613697 8.19631e-12 Final line search alpha, max atom move = 1 8.19631e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7111 | 1.7111 | 1.7111 | 0.0 | 89.43 Neigh | 0.043367 | 0.043367 | 0.043367 | 0.0 | 2.27 Comm | 0.039954 | 0.039954 | 0.039954 | 0.0 | 2.09 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.05 Other | | 0.1177 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266172 -507.48209 -507.48209 13.399818 -536.57738 -105.97537 682.7522 -507.48209 0 1266200 -507.48422 -507.48422 -27.36374 -60.558668 6.903092 -28.435644 -507.48422 0 1266300 -507.48437 -507.48437 -10.952859 -15.756935 -23.176369 6.0747292 -507.48437 0 1266400 -507.48438 -507.48438 -1.4968368 0.21095989 -1.0303143 -3.6711559 -507.48438 0 1266500 -507.48438 -507.48438 -1.1487619 -2.3850805 -1.3650141 0.3038089 -507.48438 0 1266600 -507.48438 -507.48438 -0.097457573 -0.079360856 -0.076133011 -0.13687885 -507.48438 0 1266700 -507.48438 -507.48438 -0.047076994 0.067565772 -0.04830967 -0.16048708 -507.48438 0 1266800 -507.48438 -507.48438 -0.00093344153 0.0024495129 -0.0018667779 -0.0033830596 -507.48438 0 1266900 -507.48438 -507.48438 0.00018211928 0.0012136642 0.00142563 -0.0020929364 -507.48438 0 1267000 -507.48438 -507.48438 -1.7326702e-07 -6.8102072e-08 -2.0626576e-08 -4.3107241e-07 -507.48438 0 1267099 -507.48438 -507.48438 -4.2296718e-09 -4.9456621e-09 1.6439027e-09 -9.3872562e-09 -507.48438 0 Loop time of 2.03152 on 1 procs for 927 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.482094629 -507.48437602 -507.48437602 Force two-norm initial, final = 0.718932 9.21259e-12 Force max component initial, final = 0.539366 7.41498e-12 Final line search alpha, max atom move = 1 7.41498e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7749 | 1.7749 | 1.7749 | 0.0 | 87.37 Neigh | 0.087364 | 0.087364 | 0.087364 | 0.0 | 4.30 Comm | 0.044381 | 0.044381 | 0.044381 | 0.0 | 2.18 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.05 Other | | 0.1237 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 1267099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267099 -507.40912 -507.40912 6.9431907 -439.16652 -104.13189 564.12798 -507.40912 0 1267100 -507.40922 -507.40922 -0.7073968 3.1631923 47.727614 -53.012997 -507.40922 0 1267200 -507.4107 -507.4107 3.320439 0.82960109 1.8166418 7.3150741 -507.4107 0 1267300 -507.41071 -507.41071 -0.16400656 3.4231845 -3.7439454 -0.17125878 -507.41071 0 1267400 -507.41071 -507.41071 -0.83340707 -1.3251483 -0.68882294 -0.48624994 -507.41071 0 1267500 -507.41071 -507.41071 -0.0062409326 -0.029955845 -0.009484256 0.020717303 -507.41071 0 1267600 -507.41071 -507.41071 0.00015834954 -0.00010808031 -0.001254895 0.001838024 -507.41071 0 1267700 -507.41071 -507.41071 4.9066884e-05 2.8992674e-05 5.7195036e-05 6.1012943e-05 -507.41071 0 1267800 -507.41071 -507.41071 -4.3795775e-07 -4.6502785e-07 -8.4317274e-07 -5.6726637e-09 -507.41071 0 1267900 -507.41071 -507.41071 1.4198927e-09 -8.4112314e-10 9.19486e-10 4.1813151e-09 -507.41071 0 1267939 -507.41071 -507.41071 -1.0943343e-09 6.637995e-10 -1.872897e-09 -2.0739055e-09 -507.41071 0 Loop time of 1.8121 on 1 procs for 840 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.409121797 -507.410705617 -507.410705617 Force two-norm initial, final = 0.594641 2.87888e-12 Force max component initial, final = 0.445734 1.63852e-12 Final line search alpha, max atom move = 1 1.63852e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6052 | 1.6052 | 1.6052 | 0.0 | 88.58 Neigh | 0.052823 | 0.052823 | 0.052823 | 0.0 | 2.92 Comm | 0.038332 | 0.038332 | 0.038332 | 0.0 | 2.12 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.05 Other | | 0.1146 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267939 -507.34909 -507.34909 30.168055 -277.27299 -89.160499 456.93766 -507.34909 0 1268000 -507.3501 -507.3501 0.88037881 -7.4331412 9.9191662 0.15511138 -507.3501 0 1268100 -507.35011 -507.35011 1.2782117 1.0637512 2.4639381 0.30694573 -507.35011 0 1268200 -507.35011 -507.35011 -1.2153975 -2.6309957 0.36066157 -1.3758585 -507.35011 0 1268300 -507.35011 -507.35011 0.007433317 -0.0055216207 -0.0090353052 0.036856877 -507.35011 0 1268400 -507.35011 -507.35011 0.0048569907 0.0025255685 0.013659548 -0.001614144 -507.35011 0 1268500 -507.35011 -507.35011 0.0029089295 0.0079944017 0.027994738 -0.027262352 -507.35011 0 1268600 -507.35011 -507.35011 0.0034672634 0.0026547558 0.0036255673 0.004121467 -507.35011 0 1268700 -507.35011 -507.35011 0.00014503945 0.00019240618 0.00018447464 5.823755e-05 -507.35011 0 1268800 -507.35011 -507.35011 5.6600236e-08 3.2139645e-09 -1.1254344e-07 2.7913019e-07 -507.35011 0 1268892 -507.35011 -507.35011 -1.4829242e-09 6.4693714e-10 -3.5215279e-09 -1.5741818e-09 -507.35011 0 Loop time of 1.998 on 1 procs for 953 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 = -507.349085363 -507.350114426 -507.350114426 Force two-norm initial, final = 0.4488 4.478e-12 Force max component initial, final = 0.361096 2.78324e-12 Final line search alpha, max atom move = 1 2.78324e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8082 | 1.8082 | 1.8082 | 0.0 | 90.50 Neigh | 0.022802 | 0.022802 | 0.022802 | 0.0 | 1.14 Comm | 0.040491 | 0.040491 | 0.040491 | 0.0 | 2.03 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.06 Other | | 0.1252 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1268892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268892 -507.30484 -507.30484 64.732241 -101.66019 -64.11345 359.97036 -507.30484 0 1268900 -507.30532 -507.30532 -110.6066 -214.79782 -33.343008 -83.67899 -507.30532 0 1269000 -507.30543 -507.30543 6.4403571 11.792965 0.69532212 6.8327839 -507.30543 0 1269100 -507.30544 -507.30544 -0.45010108 -2.7678526 -2.0632148 3.4807642 -507.30544 0 1269200 -507.30544 -507.30544 -0.91379509 -0.36120463 -2.5550752 0.17489458 -507.30544 0 1269300 -507.30544 -507.30544 -0.22128676 -0.20748271 -0.12403521 -0.33234236 -507.30544 0 1269400 -507.30544 -507.30544 -0.035241098 -0.05099199 0.057206736 -0.11193804 -507.30544 0 1269500 -507.30544 -507.30544 -0.081881269 -0.11445932 -0.10442337 -0.026761121 -507.30544 0 1269600 -507.30544 -507.30544 0.00051308559 -0.015686072 -0.031230168 0.048455497 -507.30544 0 1269700 -507.30544 -507.30544 3.6023122e-05 3.870598e-05 3.7752609e-05 3.1610776e-05 -507.30544 0 1269800 -507.30544 -507.30544 -2.1293195e-08 -1.6503954e-07 1.0785492e-07 -6.6949607e-09 -507.30544 0 1269838 -507.30544 -507.30544 -3.7265561e-08 -8.1094793e-08 -1.4268076e-07 1.1197887e-07 -507.30544 0 Loop time of 2.00595 on 1 procs for 946 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.304840267 -507.305436715 -507.305436715 Force two-norm initial, final = 0.316212 1.62159e-10 Force max component initial, final = 0.28451 1.12786e-10 Final line search alpha, max atom move = 1 1.12786e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8081 | 1.8081 | 1.8081 | 0.0 | 90.14 Neigh | 0.031133 | 0.031133 | 0.031133 | 0.0 | 1.55 Comm | 0.041652 | 0.041652 | 0.041652 | 0.0 | 2.08 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.05 Other | | 0.1237 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269838 -507.27785 -507.27785 72.529538 5.1098165 -34.524885 247.00368 -507.27785 0 1269900 -507.27808 -507.27808 1.2359675 -5.9263498 7.1781392 2.456113 -507.27808 0 1270000 -507.27809 -507.27809 -1.0891723 -0.82145368 -1.1200359 -1.3260274 -507.27809 0 1270100 -507.27809 -507.27809 -0.64310811 -0.3502751 -0.96903942 -0.61000981 -507.27809 0 1270200 -507.27809 -507.27809 0.099999762 -1.5449644 2.2480288 -0.4030651 -507.27809 0 1270300 -507.27809 -507.27809 0.02332981 0.02757224 0.019465711 0.02295148 -507.27809 0 1270400 -507.27809 -507.27809 -0.0011116879 -0.0013232689 -0.0013542771 -0.00065751776 -507.27809 0 1270500 -507.27809 -507.27809 1.8759726e-05 5.6492758e-06 3.0785877e-05 1.9844027e-05 -507.27809 0 1270600 -507.27809 -507.27809 1.0857518e-06 1.0643876e-06 1.014688e-06 1.1781797e-06 -507.27809 0 1270655 -507.27809 -507.27809 1.1511501e-10 -7.487674e-08 4.2914414e-08 3.2307671e-08 -507.27809 0 Loop time of 1.69537 on 1 procs for 817 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 = -507.277846876 -507.278089069 -507.278089069 Force two-norm initial, final = 0.206189 7.31471e-11 Force max component initial, final = 0.195253 5.91944e-11 Final line search alpha, max atom move = 1 5.91944e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5297 | 1.5297 | 1.5297 | 0.0 | 90.23 Neigh | 0.02457 | 0.02457 | 0.02457 | 0.0 | 1.45 Comm | 0.034748 | 0.034748 | 0.034748 | 0.0 | 2.05 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.05 Other | | 0.1053 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 31 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 : 1270655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270655 -507.26759 -507.26759 46.322525 35.159321 -5.8086421 109.61689 -507.26759 0 1270700 -507.26762 -507.26762 4.8627994 10.549592 1.3043429 2.7344632 -507.26762 0 1270800 -507.26763 -507.26763 -2.8037824 -0.80268525 -4.2915227 -3.3171392 -507.26763 0 1270900 -507.26763 -507.26763 0.31396679 0.53429493 1.6182138 -1.2106084 -507.26763 0 1271000 -507.26763 -507.26763 0.88705173 0.46020863 1.5175465 0.68340007 -507.26763 0 1271100 -507.26763 -507.26763 -0.0022469786 -0.001026028 -0.002994165 -0.0027207428 -507.26763 0 1271200 -507.26763 -507.26763 -4.699861e-05 -6.9666021e-05 -3.4685952e-05 -3.6643857e-05 -507.26763 0 1271300 -507.26763 -507.26763 -1.244339e-08 2.1926683e-08 3.2492959e-08 -9.1749811e-08 -507.26763 0 1271400 -507.26763 -507.26763 2.6415413e-08 7.8081413e-09 4.4137233e-08 2.7300864e-08 -507.26763 0 1271500 -507.26763 -507.26763 2.0766177e-09 3.1635333e-09 -2.7785609e-09 5.8448806e-09 -507.26763 0 1271508 -507.26763 -507.26763 4.9465351e-09 9.4038007e-09 4.6634568e-09 7.7234772e-10 -507.26763 0 Loop time of 1.74928 on 1 procs for 853 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 = -507.267593764 -507.26762662 -507.26762662 Force two-norm initial, final = 0.09298 1.0397e-11 Force max component initial, final = 0.0866609 7.43472e-12 Final line search alpha, max atom move = 1 7.43472e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.589 | 1.589 | 1.589 | 0.0 | 90.84 Neigh | 0.015957 | 0.015957 | 0.015957 | 0.0 | 0.91 Comm | 0.03585 | 0.03585 | 0.03585 | 0.0 | 2.05 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.05 Other | | 0.1073 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271508 -507.27432 -507.27432 14.631015 62.582404 19.591079 -38.280439 -507.27432 0 1271600 -507.27437 -507.27437 -2.2844785 -1.056952 -4.3706913 -1.4257922 -507.27437 0 1271700 -507.27437 -507.27437 -1.1565876 -1.3278276 0.54913199 -2.6910672 -507.27437 0 1271800 -507.27437 -507.27437 0.94307579 1.0689943 0.92499648 0.83523656 -507.27437 0 1271900 -507.27437 -507.27437 -0.31378184 -0.84699535 1.6473571 -1.7417072 -507.27437 0 1272000 -507.27437 -507.27437 0.020887285 -0.01237107 0.13729828 -0.062265352 -507.27437 0 1272100 -507.27437 -507.27437 -0.0081087457 0.0031997374 -0.010376903 -0.017149072 -507.27437 0 1272200 -507.27437 -507.27437 -0.066503005 -0.076444428 -0.10069123 -0.022373357 -507.27437 0 1272300 -507.27437 -507.27437 -1.5014267e-05 -3.2193157e-05 2.9230626e-06 -1.5772707e-05 -507.27437 0 1272400 -507.27437 -507.27437 -6.4372378e-08 -7.1010681e-08 -5.7619181e-08 -6.4487271e-08 -507.27437 0 1272405 -507.27437 -507.27437 -5.7542082e-09 -3.8288033e-09 -5.7870154e-09 -7.6468059e-09 -507.27437 0 Loop time of 1.82492 on 1 procs for 897 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 = -507.274317268 -507.274370206 -507.274370206 Force two-norm initial, final = 0.0693311 9.66441e-12 Force max component initial, final = 0.0494791 6.04576e-12 Final line search alpha, max atom move = 1 6.04576e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6664 | 1.6664 | 1.6664 | 0.0 | 91.31 Neigh | 0.0099132 | 0.0099132 | 0.0099132 | 0.0 | 0.54 Comm | 0.036037 | 0.036037 | 0.036037 | 0.0 | 1.97 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.05 Other | | 0.1114 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272405 -507.29995 -507.29995 -13.867421 108.0875 41.024451 -190.71422 -507.29995 0 1272500 -507.30026 -507.30026 0.089226856 -7.2320053 5.0119446 2.4877413 -507.30026 0 1272600 -507.30027 -507.30027 2.7464364 1.9811576 1.8351631 4.4229884 -507.30027 0 1272700 -507.30027 -507.30027 0.011142546 -0.0076973669 0.0067281612 0.034396843 -507.30027 0 1272800 -507.30027 -507.30027 0.010883454 0.0038490693 0.018369125 0.010432167 -507.30027 0 1272900 -507.30027 -507.30027 -3.8663296e-08 1.655974e-08 -5.7578905e-08 -7.4970722e-08 -507.30027 0 1273000 -507.30027 -507.30027 -1.206418e-08 -2.2461633e-09 -3.01826e-08 -3.7637783e-09 -507.30027 0 1273100 -507.30027 -507.30027 6.3223492e-10 1.6069308e-09 2.7716886e-09 -2.4819146e-09 -507.30027 0 1273103 -507.30027 -507.30027 -1.2237226e-08 -9.9098021e-09 -6.8510571e-09 -1.995082e-08 -507.30027 0 Loop time of 1.49325 on 1 procs for 698 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 = -507.299949622 -507.300266632 -507.300266632 Force two-norm initial, final = 0.192321 1.85257e-11 Force max component initial, final = 0.15078 1.57731e-11 Final line search alpha, max atom move = 1 1.57731e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3382 | 1.3382 | 1.3382 | 0.0 | 89.61 Neigh | 0.030531 | 0.030531 | 0.030531 | 0.0 | 2.04 Comm | 0.031486 | 0.031486 | 0.031486 | 0.0 | 2.11 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.05 Other | | 0.0921 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1273103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273103 -507.34522 -507.34522 -4.4108608 242.25219 59.960517 -315.44529 -507.34522 0 1273200 -507.34594 -507.34594 6.4019459 5.2746832 4.1069857 9.8241688 -507.34594 0 1273300 -507.34594 -507.34594 0.075643545 0.59686228 -1.4061248 1.0361932 -507.34594 0 1273400 -507.34594 -507.34594 -0.16695524 -0.57211703 0.26209617 -0.19084487 -507.34594 0 1273490 -507.34594 -507.34594 -0.034680687 -0.036948532 -0.032286523 -0.034807007 -507.34594 0 Loop time of 0.873701 on 1 procs for 387 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 = -507.345215802 -507.345944263 -507.345944263 Force two-norm initial, final = 0.337352 6.51078e-05 Force max component initial, final = 0.249369 2.92035e-05 Final line search alpha, max atom move = 1 2.92035e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74526 | 0.74526 | 0.74526 | 0.0 | 85.30 Neigh | 0.056783 | 0.056783 | 0.056783 | 0.0 | 6.50 Comm | 0.019487 | 0.019487 | 0.019487 | 0.0 | 2.23 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.05 Other | | 0.05163 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273490 -507.40862 -507.40862 18.012795 400.05522 75.711509 -421.72835 -507.40862 0 1273500 -507.40964 -507.40964 0.25663223 -41.378327 -45.798441 87.946665 -507.40964 0 1273600 -507.40984 -507.40984 -3.3464464 -0.63902804 6.3695455 -15.769857 -507.40984 0 1273700 -507.40985 -507.40985 0.22475485 -3.7915313 2.5097876 1.9560082 -507.40985 0 1273800 -507.40985 -507.40985 1.6541901 2.7250083 0.95453763 1.2830243 -507.40985 0 1273900 -507.40985 -507.40985 -0.0021437717 -0.0043636595 -2.6465911e-05 -0.0020411897 -507.40985 0 1274000 -507.40985 -507.40985 0.00040458355 -5.1870866e-05 0.00084355016 0.00042207135 -507.40985 0 1274100 -507.40985 -507.40985 -6.92984e-08 -5.9447875e-07 9.3055481e-07 -5.4397126e-07 -507.40985 0 1274200 -507.40985 -507.40985 7.4261152e-09 3.4590914e-09 8.9810752e-09 9.838179e-09 -507.40985 0 1274233 -507.40985 -507.40985 2.4127693e-09 6.8229564e-09 -1.2582316e-09 1.6735832e-09 -507.40985 0 Loop time of 1.5779 on 1 procs for 743 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 = -507.408622035 -507.409848918 -507.409848918 Force two-norm initial, final = 0.485171 6.4335e-12 Force max component initial, final = 0.333342 5.39159e-12 Final line search alpha, max atom move = 1 5.39159e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3764 | 1.3764 | 1.3764 | 0.0 | 87.23 Neigh | 0.072439 | 0.072439 | 0.072439 | 0.0 | 4.59 Comm | 0.035399 | 0.035399 | 0.035399 | 0.0 | 2.24 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.05 Other | | 0.0926 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 1274233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274233 -507.48753 -507.48753 25.789436 522.26789 85.915113 -530.8147 -507.48753 0 1274300 -507.48933 -507.48933 -52.961991 5.521807 -20.211367 -144.19641 -507.48933 0 1274400 -507.48937 -507.48937 -1.162528 -1.7842447 -0.36622891 -1.3371104 -507.48937 0 1274500 -507.48937 -507.48937 0.6161555 0.73254979 0.57243573 0.54348099 -507.48937 0 1274600 -507.48937 -507.48937 -0.017915156 -0.060285791 0.25105661 -0.24451629 -507.48937 0 1274700 -507.48937 -507.48937 0.002593799 0.003016598 0.00094390361 0.0038208955 -507.48937 0 1274800 -507.48937 -507.48937 4.5529154e-07 5.4308751e-07 1.7536436e-05 -1.6713649e-05 -507.48937 0 1274900 -507.48937 -507.48937 1.4735684e-07 1.4340302e-07 1.7336282e-07 1.2530468e-07 -507.48937 0 1274919 -507.48937 -507.48937 1.1171368e-08 1.3253866e-08 9.5822153e-09 1.0678022e-08 -507.48937 0 Loop time of 1.45687 on 1 procs for 686 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.48753169 -507.489365926 -507.489365926 Force two-norm initial, final = 0.617182 2.12847e-11 Force max component initial, final = 0.4195 1.0471e-11 Final line search alpha, max atom move = 1 1.0471e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3029 | 1.3029 | 1.3029 | 0.0 | 89.43 Neigh | 0.033418 | 0.033418 | 0.033418 | 0.0 | 2.29 Comm | 0.029891 | 0.029891 | 0.029891 | 0.0 | 2.05 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.05 Other | | 0.0897 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1274919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274919 -507.57967 -507.57967 -16.076894 548.43377 76.657204 -673.32165 -507.57967 0 1275000 -507.58225 -507.58225 -65.527729 -76.900817 -93.547767 -26.134605 -507.58225 0 1275100 -507.58234 -507.58234 -19.797426 -25.093237 -27.478045 -6.8209964 -507.58234 0 1275200 -507.58234 -507.58234 2.1291931 0.25892889 -0.68597131 6.8146218 -507.58234 0 1275300 -507.58234 -507.58234 0.12408829 1.4622257 -0.020329504 -1.0696313 -507.58234 0 1275400 -507.58234 -507.58234 -0.18132644 -0.22441246 -0.20075943 -0.11880743 -507.58234 0 1275500 -507.58234 -507.58234 -0.0002907375 -0.00050126233 -0.00012380109 -0.00024714908 -507.58234 0 1275600 -507.58234 -507.58234 -6.6047771e-07 1.3727259e-05 -3.7442576e-06 -1.1964434e-05 -507.58234 0 1275679 -507.58234 -507.58234 9.5025783e-09 1.320043e-07 -1.69039e-08 -8.659267e-08 -507.58234 0 Loop time of 1.91019 on 1 procs for 760 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.579673453 -507.582344938 -507.582344938 Force two-norm initial, final = 0.718481 5.21931e-10 Force max component initial, final = 0.532028 1.25169e-10 Final line search alpha, max atom move = 1 1.25169e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.471 | 1.471 | 1.471 | 0.0 | 77.01 Neigh | 0.28651 | 0.28651 | 0.28651 | 0.0 | 15.00 Comm | 0.049982 | 0.049982 | 0.049982 | 0.0 | 2.62 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.05 Other | | 0.1016 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 358 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275679 -507.68337 -507.68337 -52.696623 541.40138 59.286318 -758.77757 -507.68337 0 1275700 -507.6858 -507.6858 2.7981474 8.2857599 14.741083 -14.6324 -507.6858 0 1275800 -507.68618 -507.68618 -0.86398105 -6.6352792 1.6153648 2.4279713 -507.68618 0 1275900 -507.68619 -507.68619 -1.4697671 -5.2189137 1.0421639 -0.23255148 -507.68619 0 1276000 -507.68619 -507.68619 2.4628455 3.7983487 0.96403657 2.6261513 -507.68619 0 1276100 -507.68619 -507.68619 0.57737184 0.28557565 0.91726871 0.52927115 -507.68619 0 1276200 -507.68619 -507.68619 0.0022938098 0.0017942997 0.0030724595 0.0020146702 -507.68619 0 1276300 -507.68619 -507.68619 2.9113848e-05 0.00015150593 -8.9417441e-05 2.5253053e-05 -507.68619 0 1276400 -507.68619 -507.68619 -4.8358549e-07 -5.5458074e-07 -3.9707459e-07 -4.9910115e-07 -507.68619 0 1276500 -507.68619 -507.68619 -9.8188453e-09 -1.0107181e-08 -7.7506958e-09 -1.1598659e-08 -507.68619 0 1276590 -507.68619 -507.68619 6.4962761e-10 -5.8626939e-09 -6.5640275e-09 1.4375604e-08 -507.68619 0 Loop time of 1.94845 on 1 procs for 911 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 = -507.683369133 -507.686189679 -507.686189679 Force two-norm initial, final = 0.767589 1.34811e-11 Force max component initial, final = 0.599413 1.13578e-11 Final line search alpha, max atom move = 1 1.13578e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7427 | 1.7427 | 1.7427 | 0.0 | 89.44 Neigh | 0.04833 | 0.04833 | 0.04833 | 0.0 | 2.48 Comm | 0.039836 | 0.039836 | 0.039836 | 0.0 | 2.04 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.05 Other | | 0.1163 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1276590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276590 -507.78974 -507.78974 16.364902 605.54931 70.931392 -627.38599 -507.78974 0 1276600 -507.79112 -507.79112 -129.79401 -289.3094 -140.89523 40.822607 -507.79112 0 1276700 -507.79143 -507.79143 1.7773221 -4.7057876 -6.8893328 16.927087 -507.79143 0 1276800 -507.79144 -507.79144 -4.2221988 -3.1485356 -8.3799549 -1.1381059 -507.79144 0 1276900 -507.79144 -507.79144 -1.8769114 -1.4106133 -4.1068218 -0.11329914 -507.79144 0 1277000 -507.79144 -507.79144 0.79325368 1.0145889 0.51076469 0.85440744 -507.79144 0 1277100 -507.79144 -507.79144 0.02079508 0.026121404 -0.0087861999 0.045050036 -507.79144 0 1277200 -507.79144 -507.79144 -0.0059988285 0.0088303821 -0.044576876 0.017750008 -507.79144 0 1277247 -507.79144 -507.79144 -0.060735507 -0.14308323 -0.049398496 0.010275206 -507.79144 0 Loop time of 1.45311 on 1 procs for 657 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 = -507.789735876 -507.791439626 -507.791439626 Force two-norm initial, final = 0.71061 0.000121722 Force max component initial, final = 0.495508 0.000112967 Final line search alpha, max atom move = 1 0.000112967 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.259 | 1.259 | 1.259 | 0.0 | 86.64 Neigh | 0.075291 | 0.075291 | 0.075291 | 0.0 | 5.18 Comm | 0.031174 | 0.031174 | 0.031174 | 0.0 | 2.15 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.05 Other | | 0.0867 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 1277247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277247 -507.88716 -507.88716 40.759022 571.59458 87.973477 -537.29099 -507.88716 0 1277300 -507.88837 -507.88837 -7.6833158 -2.2496477 -14.18596 -6.61434 -507.88837 0 1277400 -507.88839 -507.88839 -3.2636742 -4.4134101 -3.7828942 -1.5947183 -507.88839 0 1277500 -507.88839 -507.88839 1.2071643 2.7298445 1.7924304 -0.900782 -507.88839 0 1277600 -507.8884 -507.8884 -0.1107935 3.1365282 -3.5705739 0.10166523 -507.8884 0 1277700 -507.8884 -507.8884 0.027767375 0.063907956 -0.030986737 0.050380907 -507.8884 0 1277800 -507.8884 -507.8884 0.0010550506 -0.0024941355 0.0015182095 0.0041410777 -507.8884 0 1277900 -507.8884 -507.8884 -0.00012220519 -0.00070960487 -0.00017031115 0.00051330045 -507.8884 0 1278000 -507.8884 -507.8884 3.3981776e-05 -4.1332942e-05 0.00011046797 3.2810297e-05 -507.8884 0 1278100 -507.8884 -507.8884 7.0189014e-09 1.0895368e-08 2.561835e-09 7.5995015e-09 -507.8884 0 1278135 -507.8884 -507.8884 -2.7415234e-08 -4.7730486e-08 -1.5454188e-08 -1.9061026e-08 -507.8884 0 Loop time of 1.89013 on 1 procs for 888 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 = -507.887160975 -507.88839519 -507.88839519 Force two-norm initial, final = 0.638984 4.49267e-11 Force max component initial, final = 0.451396 3.7682e-11 Final line search alpha, max atom move = 1 3.7682e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6988 | 1.6988 | 1.6988 | 0.0 | 89.88 Neigh | 0.03631 | 0.03631 | 0.03631 | 0.0 | 1.92 Comm | 0.038268 | 0.038268 | 0.038268 | 0.0 | 2.02 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.05 Other | | 0.1156 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 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 : 1278135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278135 -507.97124 -507.97124 -3.6016562 431.32072 106.9828 -549.10849 -507.97124 0 1278200 -507.97248 -507.97248 -21.863626 1.0649657 -39.209942 -27.4459 -507.97248 0 1278300 -507.97253 -507.97253 -0.17864807 0.29117123 -1.1928113 0.3656959 -507.97253 0 1278400 -507.97253 -507.97253 0.25558268 1.4076392 -0.53578412 -0.105107 -507.97253 0 1278500 -507.97253 -507.97253 0.033564965 -0.0078258997 -0.043082538 0.15160333 -507.97253 0 1278600 -507.97253 -507.97253 -0.022147141 -0.055471157 0.057812642 -0.068782907 -507.97253 0 1278700 -507.97253 -507.97253 -0.0060644886 -0.008258423 -0.015863889 0.0059288464 -507.97253 0 1278800 -507.97253 -507.97253 -0.0025963665 -0.0058617741 -0.005742229 0.0038149036 -507.97253 0 1278900 -507.97253 -507.97253 -4.5677578e-06 -6.0190351e-06 -3.1783739e-06 -4.5058643e-06 -507.97253 0 1279000 -507.97253 -507.97253 -2.3345636e-08 -1.9611382e-08 -6.7152669e-08 1.6727144e-08 -507.97253 0 1279044 -507.97253 -507.97253 -1.1328993e-09 -5.287666e-09 -4.2253667e-10 2.3115048e-09 -507.97253 0 Loop time of 1.93813 on 1 procs for 909 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.971239571 -507.972526392 -507.972526392 Force two-norm initial, final = 0.57541 4.75838e-12 Force max component initial, final = 0.43361 4.17431e-12 Final line search alpha, max atom move = 1 4.17431e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7221 | 1.7221 | 1.7221 | 0.0 | 88.85 Neigh | 0.058135 | 0.058135 | 0.058135 | 0.0 | 3.00 Comm | 0.040304 | 0.040304 | 0.040304 | 0.0 | 2.08 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.05 Other | | 0.1164 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 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 : 1279044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279044 -508.04085 -508.04085 -64.491768 242.92101 130.31483 -566.71115 -508.04085 0 1279100 -508.0421 -508.0421 15.971956 32.268027 17.607013 -1.9591729 -508.0421 0 1279200 -508.04219 -508.04219 -3.3999804 -5.0771972 -4.0739091 -1.0488348 -508.04219 0 1279300 -508.04219 -508.04219 -1.2879678 -3.1022458 -2.1670492 1.4053917 -508.04219 0 1279400 -508.04219 -508.04219 0.16207105 0.12009737 0.3024366 0.063679169 -508.04219 0 1279500 -508.04219 -508.04219 0.011105911 0.012992945 0.013565747 0.0067590406 -508.04219 0 1279600 -508.04219 -508.04219 -0.00016318519 -0.00072509468 0.00044609779 -0.00021055867 -508.04219 0 1279700 -508.04219 -508.04219 -4.0619786e-07 -1.2324985e-06 6.4105427e-07 -6.271494e-07 -508.04219 0 1279800 -508.04219 -508.04219 5.9807909e-08 6.5590856e-08 7.9536413e-08 3.4296456e-08 -508.04219 0 1279900 -508.04219 -508.04219 -8.981278e-10 -2.7748283e-09 1.7858333e-09 -1.7053884e-09 -508.04219 0 1279909 -508.04219 -508.04219 -1.2444167e-09 -2.3997313e-09 -7.9210652e-10 -5.4141237e-10 -508.04219 0 Loop time of 1.8931 on 1 procs for 865 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 = -508.040853758 -508.042193534 -508.042193534 Force two-norm initial, final = 0.517339 2.729e-12 Force max component initial, final = 0.447469 1.89434e-12 Final line search alpha, max atom move = 1 1.89434e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6662 | 1.6662 | 1.6662 | 0.0 | 88.01 Neigh | 0.073584 | 0.073584 | 0.073584 | 0.0 | 3.89 Comm | 0.0397 | 0.0397 | 0.0397 | 0.0 | 2.10 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.05 Other | | 0.1124 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279909 -508.09503 -508.09503 -103.04336 33.607512 147.32294 -490.06052 -508.09503 0 1280000 -508.09599 -508.09599 3.8012091 1.0958132 0.10093195 10.206882 -508.09599 0 1280100 -508.096 -508.096 -5.549743 -8.503917 -4.4254149 -3.719897 -508.096 0 1280200 -508.096 -508.096 0.15050812 0.93267233 0.13334563 -0.6144936 -508.096 0 1280300 -508.096 -508.096 -0.036448001 -0.045601105 -0.023598431 -0.040144466 -508.096 0 1280400 -508.096 -508.096 9.9552715e-05 -0.00010553573 -0.00024700359 0.00065119747 -508.096 0 1280500 -508.096 -508.096 0.00017327831 0.00017482572 0.0001803644 0.0001646448 -508.096 0 1280600 -508.096 -508.096 3.725557e-07 -9.3181209e-06 2.2049201e-05 -1.1613413e-05 -508.096 0 1280700 -508.096 -508.096 6.7536507e-08 -8.7456555e-08 1.7951913e-07 1.1054695e-07 -508.096 0 1280726 -508.096 -508.096 -1.0725019e-08 -1.2804949e-08 -7.878026e-09 -1.1492081e-08 -508.096 0 Loop time of 1.76435 on 1 procs for 817 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 = -508.095025385 -508.095998821 -508.095998821 Force two-norm initial, final = 0.422262 1.56713e-11 Force max component initial, final = 0.386898 1.01078e-11 Final line search alpha, max atom move = 1 1.01078e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5766 | 1.5766 | 1.5766 | 0.0 | 89.36 Neigh | 0.042581 | 0.042581 | 0.042581 | 0.0 | 2.41 Comm | 0.036204 | 0.036204 | 0.036204 | 0.0 | 2.05 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.05 Other | | 0.1078 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 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 : 1280726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280726 -508.1314 -508.1314 -116.37474 -184.16425 141.5059 -306.46588 -508.1314 0 1280800 -508.13176 -508.13176 13.758522 21.23588 5.2872206 14.752466 -508.13176 0 1280900 -508.13177 -508.13177 3.0050033 3.5362472 2.4831898 2.9955729 -508.13177 0 1281000 -508.13177 -508.13177 0.38965229 0.37093667 0.16671969 0.6313005 -508.13177 0 1281100 -508.13177 -508.13177 -0.040859938 -0.045181438 -0.038619567 -0.03877881 -508.13177 0 1281200 -508.13177 -508.13177 2.5466959e-05 -4.6435897e-05 -6.1113776e-06 0.00012894815 -508.13177 0 1281300 -508.13177 -508.13177 7.2650085e-09 5.6831053e-09 -1.0540002e-09 1.716592e-08 -508.13177 0 1281338 -508.13177 -508.13177 -1.3221675e-09 -1.1547634e-09 -7.6090616e-10 -2.0508329e-09 -508.13177 0 Loop time of 1.29536 on 1 procs for 612 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.13139597 -508.131768532 -508.131768532 Force two-norm initial, final = 0.31228 3.02967e-12 Force max component initial, final = 0.241921 1.61892e-12 Final line search alpha, max atom move = 1 1.61892e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1655 | 1.1655 | 1.1655 | 0.0 | 89.98 Neigh | 0.022979 | 0.022979 | 0.022979 | 0.0 | 1.77 Comm | 0.026523 | 0.026523 | 0.026523 | 0.0 | 2.05 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.05 Other | | 0.0795 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37190 ave 37190 max 37190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37190 Ave neighs/atom = 320.603 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 : 1281338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281338 -508.14796 -508.14796 -126.28216 -409.93959 112.59745 -81.504339 -508.14796 0 1281400 -508.14802 -508.14802 3.8666942 1.8841503 5.5333061 4.1826262 -508.14802 0 1281500 -508.14802 -508.14802 1.0358074 1.1910036 0.25075759 1.665661 -508.14802 0 1281600 -508.14802 -508.14802 0.35151617 0.60593273 0.88121491 -0.43259913 -508.14802 0 1281700 -508.14802 -508.14802 -0.010233642 0.046896577 -0.057376477 -0.020221025 -508.14802 0 1281800 -508.14802 -508.14802 -1.8641662e-05 -4.1416547e-05 -3.9687005e-05 2.5178568e-05 -508.14802 0 1281900 -508.14802 -508.14802 -2.4507494e-08 1.6938014e-07 4.3364452e-07 -6.7654714e-07 -508.14802 0 1281996 -508.14802 -508.14802 -2.8663635e-10 6.3613329e-10 -1.3244606e-09 -1.7158174e-10 -508.14802 0 Loop time of 1.3328 on 1 procs for 658 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.147955961 -508.148020291 -508.148020291 Force two-norm initial, final = 0.342335 2.04977e-12 Force max component initial, final = 0.323568 1.04522e-12 Final line search alpha, max atom move = 1 1.04522e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2128 | 1.2128 | 1.2128 | 0.0 | 91.00 Neigh | 0.012187 | 0.012187 | 0.012187 | 0.0 | 0.91 Comm | 0.026217 | 0.026217 | 0.026217 | 0.0 | 1.97 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.05 Other | | 0.08068 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281996 -508.14439 -508.14439 -113.54478 -554.72526 95.862904 118.22803 -508.14439 0 1282000 -508.14446 -508.14446 102.80961 -2.5941579 135.11771 175.90528 -508.14446 0 1282100 -508.14452 -508.14452 1.6628425 1.6689941 1.6799892 1.6395443 -508.14452 0 1282200 -508.14452 -508.14452 0.46441182 0.98217051 0.81086669 -0.39980173 -508.14452 0 1282300 -508.14452 -508.14452 0.073054802 0.017960444 0.21501693 -0.013812967 -508.14452 0 1282400 -508.14452 -508.14452 0.0011732576 -0.0025369223 0.0072852765 -0.0012285815 -508.14452 0 1282500 -508.14452 -508.14452 -0.00048409505 -0.00042529095 -0.00065047426 -0.00037651993 -508.14452 0 1282600 -508.14452 -508.14452 2.6250158e-07 1.3780234e-07 3.5146772e-07 2.9823466e-07 -508.14452 0 1282654 -508.14452 -508.14452 -1.4695548e-09 -1.4935474e-09 -5.7067259e-09 2.791609e-09 -508.14452 0 Loop time of 1.38605 on 1 procs for 658 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 = -508.144387337 -508.144518805 -508.144518805 Force two-norm initial, final = 0.455499 7.09121e-12 Force max component initial, final = 0.437814 4.50327e-12 Final line search alpha, max atom move = 1 4.50327e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2614 | 1.2614 | 1.2614 | 0.0 | 91.00 Neigh | 0.012058 | 0.012058 | 0.012058 | 0.0 | 0.87 Comm | 0.027362 | 0.027362 | 0.027362 | 0.0 | 1.97 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.05 Other | | 0.0844 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37242 ave 37242 max 37242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37242 Ave neighs/atom = 321.052 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282654 -508.12089 -508.12089 -100.31165 -615.93789 88.336733 226.66621 -508.12089 0 1282700 -508.12115 -508.12115 -9.6208891 -17.920893 -8.78621 -2.1555642 -508.12115 0 1282800 -508.12115 -508.12115 5.6882743 -0.24285734 6.2765462 11.031134 -508.12115 0 1282900 -508.12116 -508.12116 2.9696088 0.021674478 5.059984 3.8271678 -508.12116 0 1283000 -508.12116 -508.12116 0.12177298 -0.24599978 -0.42678874 1.0381075 -508.12116 0 1283100 -508.12116 -508.12116 0.010982531 0.046437985 -0.013922373 0.00043198032 -508.12116 0 1283200 -508.12116 -508.12116 0.0014727202 -0.0023935488 0.0085583562 -0.0017466467 -508.12116 0 1283300 -508.12116 -508.12116 3.2035434e-05 2.2528079e-05 1.3196617e-05 6.0381607e-05 -508.12116 0 1283400 -508.12116 -508.12116 -7.7527663e-08 -1.9564892e-06 6.3302732e-06 -4.606367e-06 -508.12116 0 1283500 -508.12116 -508.12116 -6.5475085e-09 2.6106116e-08 -6.8404854e-08 2.2656213e-08 -508.12116 0 1283600 -508.12116 -508.12116 -4.0844374e-08 -5.8610642e-08 -2.5339704e-08 -3.8582775e-08 -508.12116 0 1283700 -508.12116 -508.12116 4.7632357e-09 4.8889577e-09 -1.0182947e-09 1.0419044e-08 -508.12116 0 1283702 -508.12116 -508.12116 3.4436086e-09 3.767907e-09 6.4412026e-09 1.2171617e-10 -508.12116 0 Loop time of 2.17081 on 1 procs for 1048 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.120891645 -508.121156952 -508.121156952 Force two-norm initial, final = 0.52608 6.87047e-12 Force max component initial, final = 0.486101 5.08265e-12 Final line search alpha, max atom move = 1 5.08265e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9784 | 1.9784 | 1.9784 | 0.0 | 91.14 Neigh | 0.014868 | 0.014868 | 0.014868 | 0.0 | 0.68 Comm | 0.042854 | 0.042854 | 0.042854 | 0.0 | 1.97 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.05 Other | | 0.1333 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283702 -508.0769 -508.0769 -101.44988 -647.35511 88.472292 254.53317 -508.0769 0 1283800 -508.0772 -508.0772 1.5562184 -6.1499363 3.713717 7.1048746 -508.0772 0 1283900 -508.0772 -508.0772 -1.4767286 -2.7287046 -1.1487141 -0.55276714 -508.0772 0 1284000 -508.0772 -508.0772 0.042011451 0.046754641 0.032971222 0.04630849 -508.0772 0 1284100 -508.0772 -508.0772 -3.6658928e-06 -3.5661001e-06 -6.4059323e-06 -1.0256459e-06 -508.0772 0 1284200 -508.0772 -508.0772 -9.1254255e-08 -7.0422777e-08 -3.6495053e-08 -1.6684494e-07 -508.0772 0 1284300 -508.0772 -508.0772 1.6751931e-09 6.3709416e-10 1.5852066e-09 2.8032786e-09 -508.0772 0 1284366 -508.0772 -508.0772 -4.9856574e-10 -2.6851778e-09 8.9891557e-10 2.9056502e-10 -508.0772 0 Loop time of 1.37013 on 1 procs for 664 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.076903658 -508.077197628 -508.077197628 Force two-norm initial, final = 0.557103 2.53581e-12 Force max component initial, final = 0.510876 2.11958e-12 Final line search alpha, max atom move = 1 2.11958e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2451 | 1.2451 | 1.2451 | 0.0 | 90.87 Neigh | 0.012436 | 0.012436 | 0.012436 | 0.0 | 0.91 Comm | 0.027382 | 0.027382 | 0.027382 | 0.0 | 2.00 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.05 Other | | 0.08432 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284366 -508.01246 -508.01246 -74.946834 -630.82626 105.24528 300.74048 -508.01246 0 1284400 -508.01281 -508.01281 0.70363552 -23.092961 16.337734 8.8661332 -508.01281 0 1284500 -508.01282 -508.01282 0.011075653 -0.22607996 0.28943991 -0.030132996 -508.01282 0 1284600 -508.01282 -508.01282 0.091495803 -0.21478857 0.10157642 0.38769956 -508.01282 0 1284700 -508.01282 -508.01282 -0.42223489 -0.15283271 -0.71889422 -0.39497774 -508.01282 0 1284800 -508.01282 -508.01282 -0.0015319434 -0.0054772505 -0.0021574976 0.0030389179 -508.01282 0 1284900 -508.01282 -508.01282 -4.3064118e-06 -1.595146e-06 5.782179e-05 -6.914588e-05 -508.01282 0 1285000 -508.01282 -508.01282 -4.8690402e-08 3.2441348e-07 -1.3950366e-07 -3.3098103e-07 -508.01282 0 1285086 -508.01282 -508.01282 -1.328388e-09 5.0694441e-09 2.3819737e-09 -1.1436582e-08 -508.01282 0 Loop time of 1.54336 on 1 procs for 720 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 = -508.012457191 -508.012824593 -508.012824593 Force two-norm initial, final = 0.562819 1.094e-11 Force max component initial, final = 0.497812 9.02369e-12 Final line search alpha, max atom move = 1 9.02369e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.402 | 1.402 | 1.402 | 0.0 | 90.84 Neigh | 0.013331 | 0.013331 | 0.013331 | 0.0 | 0.86 Comm | 0.030573 | 0.030573 | 0.030573 | 0.0 | 1.98 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.05 Other | | 0.09645 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285086 -507.93216 -507.93216 30.893373 -503.80761 132.89703 463.59069 -507.93216 0 1285100 -507.93285 -507.93285 -45.115649 10.490936 -112.52166 -33.316225 -507.93285 0 1285200 -507.93297 -507.93297 0.9406994 1.0047321 1.9357919 -0.11842588 -507.93297 0 1285300 -507.93297 -507.93297 1.968128 0.27539044 3.1256914 2.5033022 -507.93297 0 1285400 -507.93297 -507.93297 0.69520011 0.74506272 1.1821771 0.15836048 -507.93297 0 1285500 -507.93297 -507.93297 0.11294559 0.10464812 0.077758147 0.15643049 -507.93297 0 1285558 -507.93297 -507.93297 -0.10909999 -0.14434824 -0.012883231 -0.17006851 -507.93297 0 Loop time of 1.01908 on 1 procs for 472 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 = -507.932163515 -507.932967648 -507.932967648 Force two-norm initial, final = 0.563276 0.000177126 Force max component initial, final = 0.397566 0.000134189 Final line search alpha, max atom move = 1 0.000134189 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9032 | 0.9032 | 0.9032 | 0.0 | 88.63 Neigh | 0.033347 | 0.033347 | 0.033347 | 0.0 | 3.27 Comm | 0.021116 | 0.021116 | 0.021116 | 0.0 | 2.07 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.05 Other | | 0.06078 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37454 ave 37454 max 37454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37454 Ave neighs/atom = 322.879 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 : 1285558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285558 -507.84798 -507.84798 192.34883 -273.84183 150.74534 700.14297 -507.84798 0 1285600 -507.84974 -507.84974 47.356022 26.35542 143.9979 -28.285258 -507.84974 0 1285700 -507.8498 -507.8498 -1.5770002 -1.5382056 -1.0925567 -2.1002384 -507.8498 0 1285800 -507.8498 -507.8498 0.062805864 -0.15049227 -0.20017263 0.53908249 -507.8498 0 1285900 -507.8498 -507.8498 -0.021699563 -0.0066713121 -0.69231786 0.63389049 -507.8498 0 1286000 -507.8498 -507.8498 -0.0083833985 -0.0043197159 -0.012051338 -0.0087791415 -507.8498 0 1286100 -507.8498 -507.8498 -0.00034803004 -0.00018584585 -0.0002887359 -0.00056950838 -507.8498 0 1286200 -507.8498 -507.8498 -1.2351468e-06 2.6295588e-08 -2.9355818e-06 -7.9615419e-07 -507.8498 0 1286300 -507.8498 -507.8498 2.3954462e-07 -1.8623838e-07 -2.423223e-07 1.1471945e-06 -507.8498 0 1286356 -507.8498 -507.8498 -1.6623601e-09 2.5750743e-10 -7.8580856e-09 2.6134979e-09 -507.8498 0 Loop time of 1.73087 on 1 procs for 798 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.847976027 -507.849796198 -507.849796198 Force two-norm initial, final = 0.63163 8.89182e-12 Force max component initial, final = 0.552529 6.20207e-12 Final line search alpha, max atom move = 1 6.20207e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5426 | 1.5426 | 1.5426 | 0.0 | 89.13 Neigh | 0.045656 | 0.045656 | 0.045656 | 0.0 | 2.64 Comm | 0.036109 | 0.036109 | 0.036109 | 0.0 | 2.09 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.06 Other | | 0.1053 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286356 -507.77296 -507.77296 233.14384 -151.92388 136.97581 714.3796 -507.77296 0 1286400 -507.77474 -507.77474 -16.617886 94.097461 -112.54828 -31.402844 -507.77474 0 1286500 -507.77483 -507.77483 -0.82369174 -0.50904796 -1.5000921 -0.46193514 -507.77483 0 1286600 -507.77483 -507.77483 -0.15878622 -0.084900619 -0.18350106 -0.20795697 -507.77483 0 1286700 -507.77483 -507.77483 0.0034908057 0.0026641937 0.11154729 -0.10373906 -507.77483 0 1286800 -507.77483 -507.77483 -0.013798661 -0.015629515 -0.014627512 -0.011138957 -507.77483 0 1286900 -507.77483 -507.77483 -0.00046675867 -0.0004730199 -0.00046280778 -0.00046444833 -507.77483 0 1287000 -507.77483 -507.77483 -6.3452359e-06 -7.9129933e-06 -5.2015167e-06 -5.9211976e-06 -507.77483 0 1287100 -507.77483 -507.77483 -5.3388101e-08 -4.4086784e-07 1.0035501e-08 2.7066804e-07 -507.77483 0 1287200 -507.77483 -507.77483 1.3541157e-08 2.3354637e-08 1.6023966e-08 1.2448679e-09 -507.77483 0 1287300 -507.77483 -507.77483 -8.4394828e-09 1.2075773e-08 -9.145671e-09 -2.824855e-08 -507.77483 0 1287364 -507.77483 -507.77483 5.2015895e-09 3.8568417e-10 9.027026e-09 6.1920582e-09 -507.77483 0 Loop time of 2.137 on 1 procs for 1008 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 = -507.772957202 -507.774829103 -507.774829103 Force two-norm initial, final = 0.613775 9.41023e-12 Force max component initial, final = 0.563868 7.12645e-12 Final line search alpha, max atom move = 1 7.12645e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9146 | 1.9146 | 1.9146 | 0.0 | 89.59 Neigh | 0.047451 | 0.047451 | 0.047451 | 0.0 | 2.22 Comm | 0.043884 | 0.043884 | 0.043884 | 0.0 | 2.05 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.05 Other | | 0.1297 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 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 : 1287364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287364 -507.71175 -507.71175 222.14466 -50.157132 115.8573 600.73381 -507.71175 0 1287400 -507.71299 -507.71299 9.1062084 15.870084 16.296392 -4.8478514 -507.71299 0 1287500 -507.71304 -507.71304 0.028676482 0.030769235 -0.86166078 0.916921 -507.71304 0 1287600 -507.71304 -507.71304 -0.05801619 0.045903046 0.24478986 -0.46474147 -507.71304 0 1287700 -507.71304 -507.71304 -0.0011413742 -0.0051823197 -0.011339702 0.013097899 -507.71304 0 1287800 -507.71304 -507.71304 -5.102706e-06 -9.1747369e-05 7.013358e-05 6.3056712e-06 -507.71304 0 1287900 -507.71304 -507.71304 4.1973502e-09 -4.7279081e-09 -1.7723592e-08 3.5043551e-08 -507.71304 0 1288000 -507.71304 -507.71304 -6.1308411e-09 -8.8771179e-09 -4.3629263e-09 -5.1524793e-09 -507.71304 0 1288022 -507.71304 -507.71304 1.2215036e-09 1.5054054e-09 2.0474417e-09 1.1166366e-10 -507.71304 0 Loop time of 1.37037 on 1 procs for 658 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.711745456 -507.713043266 -507.713043266 Force two-norm initial, final = 0.506116 2.86156e-12 Force max component initial, final = 0.474273 1.61675e-12 Final line search alpha, max atom move = 1 1.61675e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2251 | 1.2251 | 1.2251 | 0.0 | 89.40 Neigh | 0.033364 | 0.033364 | 0.033364 | 0.0 | 2.43 Comm | 0.028123 | 0.028123 | 0.028123 | 0.0 | 2.05 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.06 Other | | 0.08287 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288022 -507.66719 -507.66719 191.7092 37.67548 86.415749 451.03637 -507.66719 0 1288100 -507.66788 -507.66788 -1.528779 -1.3306824 -2.6955345 -0.56012014 -507.66788 0 1288200 -507.66789 -507.66789 -0.019335067 -0.026656782 -0.007278306 -0.024070114 -507.66789 0 1288300 -507.66789 -507.66789 -6.1557477e-05 2.4220231e-05 -1.7426252e-05 -0.00019146641 -507.66789 0 1288312 -507.66789 -507.66789 -0.00041935891 -0.0012172599 -0.00078011401 0.00073929717 -507.66789 0 Loop time of 0.648014 on 1 procs for 290 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 = -507.667191844 -507.667891413 -507.667891413 Force two-norm initial, final = 0.377941 1.32899e-06 Force max component initial, final = 0.356168 9.61388e-07 Final line search alpha, max atom move = 1 9.61388e-07 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56386 | 0.56386 | 0.56386 | 0.0 | 87.01 Neigh | 0.031089 | 0.031089 | 0.031089 | 0.0 | 4.80 Comm | 0.014324 | 0.014324 | 0.014324 | 0.0 | 2.21 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.05 Other | | 0.03834 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37422 ave 37422 max 37422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37422 Ave neighs/atom = 322.603 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 : 1288312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288312 -507.64047 -507.64047 105.37498 20.105705 42.873066 253.14616 -507.64047 0 1288400 -507.64067 -507.64067 -0.11053868 -0.63606873 -0.63118771 0.93564039 -507.64067 0 1288500 -507.64067 -507.64067 0.10469268 0.4135346 -0.17572506 0.076268492 -507.64067 0 1288600 -507.64067 -507.64067 0.012934443 0.077160393 -0.090735636 0.05237857 -507.64067 0 1288700 -507.64067 -507.64067 0.0018698824 0.0025384741 0.00091480359 0.0021563695 -507.64067 0 1288800 -507.64067 -507.64067 -3.6093581e-07 -4.4575708e-06 -5.4499774e-06 8.8247408e-06 -507.64067 0 1288900 -507.64067 -507.64067 6.0043631e-09 1.1239398e-08 1.0540804e-08 -3.7671129e-09 -507.64067 0 1289000 -507.64067 -507.64067 -4.1654131e-09 -2.6052656e-09 -1.7498853e-09 -8.1410883e-09 -507.64067 0 1289009 -507.64067 -507.64067 -1.4958306e-09 -1.2279843e-08 1.8515297e-09 5.9408212e-09 -507.64067 0 Loop time of 1.48322 on 1 procs for 697 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.640474308 -507.640668073 -507.640668073 Force two-norm initial, final = 0.209225 1.09552e-11 Force max component initial, final = 0.199939 9.69976e-12 Final line search alpha, max atom move = 1 9.69976e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3409 | 1.3409 | 1.3409 | 0.0 | 90.40 Neigh | 0.017869 | 0.017869 | 0.017869 | 0.0 | 1.20 Comm | 0.030514 | 0.030514 | 0.030514 | 0.0 | 2.06 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.05 Other | | 0.09297 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 1289009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289009 -507.63119 -507.63119 4.2098334 -16.348592 -8.3176542 37.295746 -507.63119 0 1289100 -507.63121 -507.63121 0.52513016 -5.0507753 2.4916327 4.134533 -507.63121 0 1289200 -507.63121 -507.63121 2.2271093 1.5185859 4.793483 0.36925899 -507.63121 0 1289300 -507.63121 -507.63121 -1.2345986 -0.88032871 -1.0066414 -1.8168257 -507.63121 0 1289400 -507.63121 -507.63121 -0.02019257 0.0099223754 -0.065421102 -0.005078983 -507.63121 0 1289500 -507.63121 -507.63121 -0.00034679518 -0.0047715295 0.0035548908 0.00017625311 -507.63121 0 1289600 -507.63121 -507.63121 -4.0127386e-06 -1.1344518e-05 4.8417156e-06 -5.5354129e-06 -507.63121 0 1289700 -507.63121 -507.63121 -6.4625665e-07 2.6919084e-06 -2.7896161e-06 -1.8410622e-06 -507.63121 0 1289778 -507.63121 -507.63121 -3.3626559e-09 -2.1277829e-09 -5.5838298e-09 -2.3763551e-09 -507.63121 0 Loop time of 1.62139 on 1 procs for 769 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.631186873 -507.631209642 -507.631209642 Force two-norm initial, final = 0.0387056 7.00448e-12 Force max component initial, final = 0.02946 4.4107e-12 Final line search alpha, max atom move = 1 4.4107e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4712 | 1.4712 | 1.4712 | 0.0 | 90.74 Neigh | 0.015626 | 0.015626 | 0.015626 | 0.0 | 0.96 Comm | 0.03245 | 0.03245 | 0.03245 | 0.0 | 2.00 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.06 Other | | 0.101 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1289778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289778 -507.64023 -507.64023 -101.38007 -53.746938 -63.026671 -187.3666 -507.64023 0 1289800 -507.64047 -507.64047 1.8107948 -5.8637111 0.56928027 10.726815 -507.64047 0 1289900 -507.6405 -507.6405 6.2497488 5.4543555 4.0840749 9.2108161 -507.6405 0 1290000 -507.6405 -507.6405 1.4982383 1.9669487 3.8492726 -1.3215064 -507.6405 0 1290100 -507.6405 -507.6405 -1.3968529 -1.697194 -1.9614115 -0.53195332 -507.6405 0 1290200 -507.6405 -507.6405 -0.032236927 -0.26721533 -0.05832692 0.22883147 -507.6405 0 1290300 -507.6405 -507.6405 0.08520525 0.082709932 0.10050309 0.072402724 -507.6405 0 1290400 -507.6405 -507.6405 -0.16795903 -0.059261078 0.082131655 -0.52674766 -507.6405 0 1290500 -507.6405 -507.6405 -0.00027210275 0.14925062 -0.039679772 -0.11038715 -507.6405 0 1290600 -507.6405 -507.6405 -7.3865998e-05 4.9575688e-05 -7.0535915e-05 -0.00020063777 -507.6405 0 1290700 -507.6405 -507.6405 -1.9277617e-07 -7.1467539e-07 4.2255595e-07 -2.8620908e-07 -507.6405 0 1290800 -507.6405 -507.6405 1.8417315e-08 6.2990071e-08 5.1156318e-08 -5.8894445e-08 -507.6405 0 1290900 -507.6405 -507.6405 -1.6399176e-09 -1.7444536e-09 -1.2802732e-09 -1.8950261e-09 -507.6405 0 1290974 -507.6405 -507.6405 2.3014303e-09 6.3250755e-09 -1.2814461e-09 1.8606615e-09 -507.6405 0 Loop time of 2.46276 on 1 procs for 1196 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 = -507.640233589 -507.640504793 -507.640504793 Force two-norm initial, final = 0.176259 5.56764e-12 Force max component initial, final = 0.148001 4.99578e-12 Final line search alpha, max atom move = 1 4.99578e-12 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2377 | 2.2377 | 2.2377 | 0.0 | 90.86 Neigh | 0.021632 | 0.021632 | 0.021632 | 0.0 | 0.88 Comm | 0.049301 | 0.049301 | 0.049301 | 0.0 | 2.00 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.001631 | 0.001631 | 0.001631 | 0.0 | 0.07 Other | | 0.1522 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290974 -507.6686 -507.6686 -162.78701 -0.14875722 -111.06503 -377.14725 -507.6686 0 1291000 -507.66935 -507.66935 7.3651357 9.1744282 6.1544078 6.7665712 -507.66935 0 1291100 -507.66942 -507.66942 0.57207683 -0.95109219 1.3050615 1.3622612 -507.66942 0 1291200 -507.66942 -507.66942 0.034353029 0.061684975 0.15768826 -0.11631415 -507.66942 0 1291300 -507.66942 -507.66942 0.89034838 0.57568511 1.2347355 0.86062454 -507.66942 0 1291400 -507.66942 -507.66942 0.00087699237 0.0059126421 -0.0059127235 0.0026310585 -507.66942 0 1291500 -507.66942 -507.66942 -6.9287543e-06 -9.3465201e-07 -1.2197162e-05 -7.6544491e-06 -507.66942 0 1291600 -507.66942 -507.66942 6.4278301e-10 -2.5211239e-09 9.0921828e-10 3.5402547e-09 -507.66942 0 1291693 -507.66942 -507.66942 -1.1459421e-08 -1.3069007e-08 -6.2647661e-09 -1.5044489e-08 -507.66942 0 Loop time of 1.50598 on 1 procs for 719 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 = -507.668598758 -507.66941823 -507.66941823 Force two-norm initial, final = 0.331623 1.67556e-11 Force max component initial, final = 0.297875 1.18818e-11 Final line search alpha, max atom move = 1 1.18818e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3441 | 1.3441 | 1.3441 | 0.0 | 89.25 Neigh | 0.037476 | 0.037476 | 0.037476 | 0.0 | 2.49 Comm | 0.031494 | 0.031494 | 0.031494 | 0.0 | 2.09 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.06 Other | | 0.09194 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 1291693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291693 -507.71522 -507.71522 -176.53133 129.79807 -146.02182 -513.37023 -507.71522 0 1291700 -507.7162 -507.7162 -7.4928252 -84.664179 40.801214 21.384489 -507.7162 0 1291800 -507.71665 -507.71665 -5.7090222 7.3412311 -11.649205 -12.819093 -507.71665 0 1291900 -507.71666 -507.71666 0.058612131 -0.25795247 -0.15107825 0.58486712 -507.71666 0 1292000 -507.71666 -507.71666 -0.041785797 -0.11078867 -0.042442201 0.027873476 -507.71666 0 1292043 -507.71666 -507.71666 0.026431029 -0.031252933 0.044212107 0.066333912 -507.71666 0 Loop time of 0.743847 on 1 procs for 350 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.715219526 -507.716660384 -507.716660384 Force two-norm initial, final = 0.459719 9.16889e-05 Force max component initial, final = 0.405385 5.238e-05 Final line search alpha, max atom move = 1 5.238e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63318 | 0.63318 | 0.63318 | 0.0 | 85.12 Neigh | 0.050721 | 0.050721 | 0.050721 | 0.0 | 6.82 Comm | 0.016747 | 0.016747 | 0.016747 | 0.0 | 2.25 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.06 Other | | 0.04266 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292043 -507.77766 -507.77766 -181.12606 235.93296 -176.90844 -602.40268 -507.77766 0 1292100 -507.77944 -507.77944 83.699475 119.71523 40.647585 90.735614 -507.77944 0 1292200 -507.77958 -507.77958 6.0685574 4.9005662 -7.1359799 20.441086 -507.77958 0 1292300 -507.77958 -507.77958 -1.2921589 -1.0725108 -1.4622407 -1.3417251 -507.77958 0 1292400 -507.77958 -507.77958 0.12517834 -0.92558822 -0.11701018 1.4181334 -507.77958 0 1292500 -507.77958 -507.77958 -0.0074912727 -0.073246442 -0.018854397 0.069627021 -507.77958 0 1292600 -507.77958 -507.77958 -0.00018385989 -0.00017968958 -0.00038959658 1.7706484e-05 -507.77958 0 1292700 -507.77958 -507.77958 -7.2192257e-06 3.5689684e-06 -1.0731774e-05 -1.4494872e-05 -507.77958 0 1292757 -507.77958 -507.77958 -2.0397048e-08 -5.0122371e-06 4.0611524e-06 8.8989354e-07 -507.77958 0 Loop time of 1.56661 on 1 procs for 714 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 = -507.777660308 -507.779583858 -507.779583858 Force two-norm initial, final = 0.558341 5.15732e-09 Force max component initial, final = 0.475576 3.95562e-09 Final line search alpha, max atom move = 1 3.95562e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3233 | 1.3233 | 1.3233 | 0.0 | 84.47 Neigh | 0.11462 | 0.11462 | 0.11462 | 0.0 | 7.32 Comm | 0.036046 | 0.036046 | 0.036046 | 0.0 | 2.30 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.05 Other | | 0.09164 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1292757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292757 -507.84956 -507.84956 -65.150553 456.91096 -180.91351 -471.44911 -507.84956 0 1292800 -507.85067 -507.85067 21.375357 20.531345 27.43606 16.158666 -507.85067 0 1292900 -507.85073 -507.85073 -1.8873898 -2.7390292 1.574873 -4.4980132 -507.85073 0 1293000 -507.85073 -507.85073 1.8318132 1.2848327 2.6212736 1.5893332 -507.85073 0 1293100 -507.85073 -507.85073 0.76549454 -0.20684304 0.51658577 1.9867409 -507.85073 0 1293200 -507.85073 -507.85073 -0.034246091 -0.025640759 -0.022145171 -0.054952344 -507.85073 0 1293300 -507.85073 -507.85073 -5.1973369e-06 5.9064658e-05 -6.702384e-05 -7.6328293e-06 -507.85073 0 1293400 -507.85073 -507.85073 -6.6528791e-07 6.1081921e-06 -5.3244618e-06 -2.779594e-06 -507.85073 0 1293500 -507.85073 -507.85073 -4.0236913e-09 -1.3699791e-08 -2.8090163e-09 4.4377332e-09 -507.85073 0 1293598 -507.85073 -507.85073 5.6424427e-10 2.3127026e-10 -2.6266402e-10 1.7241266e-09 -507.85073 0 Loop time of 1.79085 on 1 procs for 841 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 = -507.849560761 -507.85072803 -507.85072803 Force two-norm initial, final = 0.555836 2.66887e-12 Force max component initial, final = 0.372101 1.36092e-12 Final line search alpha, max atom move = 1 1.36092e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5786 | 1.5786 | 1.5786 | 0.0 | 88.15 Neigh | 0.064349 | 0.064349 | 0.064349 | 0.0 | 3.59 Comm | 0.037997 | 0.037997 | 0.037997 | 0.0 | 2.12 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.06 Other | | 0.1087 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6255 ave 6255 max 6255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37058 ave 37058 max 37058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37058 Ave neighs/atom = 319.466 Neighbor list builds = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293598 -507.91665 -507.91665 79.594062 665.2152 -149.69201 -276.741 -507.91665 0 1293600 -507.91675 -507.91675 24.547389 -6.7442341 8.6968841 71.689516 -507.91675 0 1293700 -507.9171 -507.9171 0.55817715 0.76411946 -0.15054187 1.0609539 -507.9171 0 1293800 -507.9171 -507.9171 -0.67308841 -1.1808809 0.84980061 -1.6881849 -507.9171 0 1293900 -507.9171 -507.9171 0.029112417 0.019199378 0.021695241 0.046442631 -507.9171 0 1294000 -507.9171 -507.9171 3.4972611e-06 -4.6148204e-05 0.00020471515 -0.00014807516 -507.9171 0 1294100 -507.9171 -507.9171 -5.6895638e-09 -8.7749821e-09 -8.5793058e-09 2.8559654e-10 -507.9171 0 1294157 -507.9171 -507.9171 4.9437081e-10 1.1580088e-09 -1.6391834e-09 1.9642871e-09 -507.9171 0 Loop time of 1.17162 on 1 procs for 559 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.916647454 -507.917098273 -507.917098273 Force two-norm initial, final = 0.586282 4.90538e-12 Force max component initial, final = 0.524968 1.55039e-12 Final line search alpha, max atom move = 1 1.55039e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0417 | 1.0417 | 1.0417 | 0.0 | 88.91 Neigh | 0.03056 | 0.03056 | 0.03056 | 0.0 | 2.61 Comm | 0.02473 | 0.02473 | 0.02473 | 0.0 | 2.11 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.06 Other | | 0.07377 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294157 -507.97059 -507.97059 127.83218 711.34189 -110.05873 -217.78662 -507.97059 0 1294200 -507.97088 -507.97088 2.1360598 17.147886 -12.092316 1.3526096 -507.97088 0 1294300 -507.97089 -507.97089 -0.073678689 -0.90463004 -0.26771474 0.95130872 -507.97089 0 1294400 -507.97089 -507.97089 0.011800668 0.039263721 0.060026138 -0.063887854 -507.97089 0 1294500 -507.97089 -507.97089 0.00028622927 0.00061768034 0.00043138305 -0.00019037558 -507.97089 0 1294600 -507.97089 -507.97089 -2.2239331e-07 2.9360765e-07 -8.1166499e-07 -1.4912261e-07 -507.97089 0 1294698 -507.97089 -507.97089 -1.2931266e-09 -1.0444262e-09 2.1341548e-09 -4.9691085e-09 -507.97089 0 Loop time of 1.11506 on 1 procs for 541 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 = -507.97058549 -507.970892244 -507.970892244 Force two-norm initial, final = 0.596275 6.28214e-12 Force max component initial, final = 0.561366 3.92211e-12 Final line search alpha, max atom move = 1 3.92211e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99077 | 0.99077 | 0.99077 | 0.0 | 88.85 Neigh | 0.02987 | 0.02987 | 0.02987 | 0.0 | 2.68 Comm | 0.023814 | 0.023814 | 0.023814 | 0.0 | 2.14 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.06 Other | | 0.06979 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 37 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 : 1294698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294698 -508.00973 -508.00973 128.12142 669.91481 -82.040395 -203.51017 -508.00973 0 1294700 -508.00982 -508.00982 -2.9666823 -25.180904 -24.376313 40.65717 -508.00982 0 1294800 -508.01001 -508.01001 8.9915213 7.1849775 13.094957 6.6946296 -508.01001 0 1294900 -508.01001 -508.01001 0.0081779295 0.0038641245 -0.0026553515 0.023325015 -508.01001 0 1295000 -508.01001 -508.01001 9.7630485e-05 -8.5294546e-05 -0.0022801104 0.0026582964 -508.01001 0 1295100 -508.01001 -508.01001 -1.0053886e-06 -8.5246819e-07 -1.2184929e-06 -9.452047e-07 -508.01001 0 1295200 -508.01001 -508.01001 -1.7745668e-08 -2.9376682e-08 -1.6877979e-08 -6.9823418e-09 -508.01001 0 1295300 -508.01001 -508.01001 1.950813e-08 -3.0955302e-08 3.6996579e-08 5.2483112e-08 -508.01001 0 1295339 -508.01001 -508.01001 -3.4389774e-10 -8.6400581e-10 -3.3489532e-09 3.1812658e-09 -508.01001 0 Loop time of 1.34488 on 1 procs for 641 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.009728664 -508.010014105 -508.010014105 Force two-norm initial, final = 0.558999 6.40229e-12 Force max component initial, final = 0.528687 2.64332e-12 Final line search alpha, max atom move = 1 2.64332e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2017 | 1.2017 | 1.2017 | 0.0 | 89.35 Neigh | 0.030503 | 0.030503 | 0.030503 | 0.0 | 2.27 Comm | 0.028229 | 0.028229 | 0.028229 | 0.0 | 2.10 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.05 Other | | 0.08358 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 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 : 1295339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295339 -508.03429 -508.03429 123.37172 585.83697 -64.746675 -150.97514 -508.03429 0 1295400 -508.03447 -508.03447 2.7579424 -3.4556566 2.4549879 9.274496 -508.03447 0 1295500 -508.03448 -508.03448 0.33079867 0.64539333 -0.69026288 1.0372656 -508.03448 0 1295600 -508.03448 -508.03448 -0.090973829 -0.0043979786 -0.15644351 -0.11208 -508.03448 0 1295700 -508.03448 -508.03448 -7.7815343e-07 0.00011865557 9.8330304e-05 -0.00021932033 -508.03448 0 1295800 -508.03448 -508.03448 1.9731695e-09 -3.979938e-08 2.3646146e-08 2.2072742e-08 -508.03448 0 1295840 -508.03448 -508.03448 -1.5906568e-08 1.4486706e-08 -3.5003623e-08 -2.7202785e-08 -508.03448 0 Loop time of 1.09031 on 1 procs for 501 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 = -508.034287979 -508.034476957 -508.034476957 Force two-norm initial, final = 0.482083 3.74264e-11 Force max component initial, final = 0.462345 2.76287e-11 Final line search alpha, max atom move = 1 2.76287e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94896 | 0.94896 | 0.94896 | 0.0 | 87.04 Neigh | 0.049619 | 0.049619 | 0.049619 | 0.0 | 4.55 Comm | 0.023732 | 0.023732 | 0.023732 | 0.0 | 2.18 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.05 Other | | 0.06728 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 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 : 1295840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295840 -508.04375 -508.04375 117.99679 439.92489 -59.157735 -26.776776 -508.04375 0 1295900 -508.0438 -508.0438 0.051869683 2.0027068 2.1427675 -3.9898653 -508.0438 0 1296000 -508.0438 -508.0438 -0.72241164 -1.7320343 -1.6404997 1.205299 -508.0438 0 1296100 -508.0438 -508.0438 1.188771 1.7741485 1.880236 -0.088071596 -508.0438 0 1296200 -508.0438 -508.0438 0.0074648608 -0.0083545754 0.006654899 0.024094259 -508.0438 0 1296300 -508.0438 -508.0438 -0.0025131142 -0.0024233054 -0.0025712992 -0.0025447381 -508.0438 0 1296400 -508.0438 -508.0438 -2.3269164e-06 -1.6298527e-05 -1.3869336e-05 2.3187114e-05 -508.0438 0 1296500 -508.0438 -508.0438 1.3300114e-06 5.9097079e-07 6.1845234e-07 2.7806112e-06 -508.0438 0 1296600 -508.0438 -508.0438 -2.7446715e-08 -4.2882871e-11 -2.8825972e-08 -5.3471291e-08 -508.0438 0 1296647 -508.0438 -508.0438 -5.6904409e-09 -7.7898653e-09 -3.2140156e-09 -6.067442e-09 -508.0438 0 Loop time of 1.62439 on 1 procs for 807 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.043750673 -508.04379637 -508.04379637 Force two-norm initial, final = 0.351235 9.22044e-12 Force max component initial, final = 0.347201 6.14723e-12 Final line search alpha, max atom move = 1 6.14723e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4816 | 1.4816 | 1.4816 | 0.0 | 91.21 Neigh | 0.0057554 | 0.0057554 | 0.0057554 | 0.0 | 0.35 Comm | 0.033096 | 0.033096 | 0.033096 | 0.0 | 2.04 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.06 Other | | 0.1028 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37158 ave 37158 max 37158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37158 Ave neighs/atom = 320.328 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 : 1296647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296647 -508.03659 -508.03659 99.347089 216.93486 -73.784778 154.89119 -508.03659 0 1296700 -508.03675 -508.03675 -14.849045 -1.0133937 -13.896897 -29.636845 -508.03675 0 1296800 -508.03675 -508.03675 -0.43003556 -3.2531868 3.8490175 -1.8859374 -508.03675 0 1296900 -508.03675 -508.03675 -0.00061106627 0.0010165419 -0.0023366175 -0.00051312325 -508.03675 0 1297000 -508.03675 -508.03675 -2.6635507e-08 1.3231975e-07 7.3446982e-08 -2.8567325e-07 -508.03675 0 1297086 -508.03675 -508.03675 -4.5157714e-09 -5.5861616e-09 -3.0532544e-09 -4.9078981e-09 -508.03675 0 Loop time of 0.904036 on 1 procs for 439 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 = -508.036591894 -508.036754336 -508.036754336 Force two-norm initial, final = 0.223951 7.82245e-12 Force max component initial, final = 0.171221 4.40907e-12 Final line search alpha, max atom move = 1 4.40907e-12 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81179 | 0.81179 | 0.81179 | 0.0 | 89.80 Neigh | 0.015762 | 0.015762 | 0.015762 | 0.0 | 1.74 Comm | 0.018847 | 0.018847 | 0.018847 | 0.0 | 2.08 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.06 Other | | 0.05698 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37150 ave 37150 max 37150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37150 Ave neighs/atom = 320.259 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 : 1297086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297086 -508.01205 -508.01205 91.729091 4.1885476 -86.224115 357.22284 -508.01205 0 1297100 -508.01259 -508.01259 -64.565949 -57.680735 -145.29214 9.2750295 -508.01259 0 1297200 -508.01273 -508.01273 5.1908916 7.3360368 -0.5329824 8.7696204 -508.01273 0 1297300 -508.01273 -508.01273 -0.30758105 -0.39646053 -0.82447631 0.2981937 -508.01273 0 1297400 -508.01273 -508.01273 -0.52256524 -0.42316836 -0.66857152 -0.47595584 -508.01273 0 1297500 -508.01273 -508.01273 -0.016276804 -0.031833899 0.0051165838 -0.022113095 -508.01273 0 1297600 -508.01273 -508.01273 -0.023651528 -0.13116572 0.024614868 0.035596266 -508.01273 0 1297700 -508.01273 -508.01273 -0.020269695 0.061350135 -0.093702343 -0.028456876 -508.01273 0 1297800 -508.01273 -508.01273 -0.014433442 -0.013045611 -0.0084440505 -0.021810664 -508.01273 0 1297900 -508.01273 -508.01273 -4.7451498e-07 -3.1265735e-07 -2.4817184e-07 -8.6271576e-07 -508.01273 0 1298000 -508.01273 -508.01273 3.7458639e-08 -2.898399e-08 7.7565224e-08 6.3794685e-08 -508.01273 0 1298100 -508.01273 -508.01273 -5.1329506e-10 -5.4947814e-09 9.2899968e-09 -5.3351006e-09 -508.01273 0 1298200 -508.01273 -508.01273 1.5480975e-08 1.6543433e-08 1.1378118e-08 1.8521374e-08 -508.01273 0 1298220 -508.01273 -508.01273 6.2085608e-11 -1.2057344e-09 1.1131069e-08 -9.7390776e-09 -508.01273 0 Loop time of 2.32656 on 1 procs for 1134 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 = -508.012046147 -508.012730512 -508.012730512 Force two-norm initial, final = 0.30849 1.19715e-11 Force max component initial, final = 0.281973 8.78758e-12 Final line search alpha, max atom move = 1 8.78758e-12 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0982 | 2.0982 | 2.0982 | 0.0 | 90.19 Neigh | 0.032807 | 0.032807 | 0.032807 | 0.0 | 1.41 Comm | 0.048882 | 0.048882 | 0.048882 | 0.0 | 2.10 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.06 Other | | 0.1451 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37170 ave 37170 max 37170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37170 Ave neighs/atom = 320.431 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298220 -507.97098 -507.97098 80.235622 -179.91872 -82.659894 503.28548 -507.97098 0 1298300 -507.97219 -507.97219 -0.17734227 -4.4283711 3.7687594 0.12758493 -507.97219 0 1298400 -507.9722 -507.9722 -0.28359359 -0.21863188 -1.5583195 0.92617065 -507.9722 0 1298500 -507.9722 -507.9722 -0.0019864708 0.0046759551 -0.022874715 0.012239347 -507.9722 0 1298600 -507.9722 -507.9722 4.2640396e-06 2.5913428e-05 -1.6846975e-05 3.7256655e-06 -507.9722 0 1298700 -507.9722 -507.9722 1.1364161e-08 8.9068635e-09 1.3999835e-08 1.1185784e-08 -507.9722 0 Loop time of 0.987818 on 1 procs for 480 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 = -507.970980858 -507.972201463 -507.972201463 Force two-norm initial, final = 0.450064 2.06193e-11 Force max component initial, final = 0.397318 1.10536e-11 Final line search alpha, max atom move = 1 1.10536e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87112 | 0.87112 | 0.87112 | 0.0 | 88.19 Neigh | 0.034782 | 0.034782 | 0.034782 | 0.0 | 3.52 Comm | 0.02146 | 0.02146 | 0.02146 | 0.0 | 2.17 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.05 Other | | 0.05984 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298700 -507.91395 -507.91395 35.757257 -351.5708 -77.996358 536.83893 -507.91395 0 1298800 -507.91525 -507.91525 0.76214587 1.3580923 0.89749802 0.030847291 -507.91525 0 1298900 -507.91525 -507.91525 0.18475371 -0.5043856 0.6641886 0.39445811 -507.91525 0 1299000 -507.91525 -507.91525 -0.040472936 -0.062628834 -0.043797443 -0.01499253 -507.91525 0 1299100 -507.91525 -507.91525 -2.4882763e-06 2.9221756e-06 7.7240203e-05 -8.7627208e-05 -507.91525 0 1299200 -507.91525 -507.91525 -5.7848775e-08 2.2665793e-08 -8.9983106e-08 -1.0622901e-07 -507.91525 0 1299300 -507.91525 -507.91525 -1.3508104e-09 3.8754637e-09 1.2487543e-09 -9.1766491e-09 -507.91525 0 1299355 -507.91525 -507.91525 -2.3169526e-09 -9.5935563e-10 -2.18301e-09 -3.8084921e-09 -507.91525 0 Loop time of 1.36089 on 1 procs for 655 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 = -507.913945815 -507.915248679 -507.915248679 Force two-norm initial, final = 0.532257 4.51341e-12 Force max component initial, final = 0.423865 3.00661e-12 Final line search alpha, max atom move = 1 3.00661e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2065 | 1.2065 | 1.2065 | 0.0 | 88.66 Neigh | 0.04158 | 0.04158 | 0.04158 | 0.0 | 3.06 Comm | 0.028628 | 0.028628 | 0.028628 | 0.0 | 2.10 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.05 Other | | 0.08322 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299355 -507.84075 -507.84075 -29.218689 -508.39979 -81.637168 502.3809 -507.84075 0 1299400 -507.84185 -507.84185 -3.1573796 -6.8285377 22.451183 -25.094785 -507.84185 0 1299500 -507.84188 -507.84188 -1.348565 -3.638748 -1.9865414 1.5795945 -507.84188 0 1299600 -507.84188 -507.84188 -0.0067877415 -0.092609215 -0.084806416 0.15705241 -507.84188 0 1299700 -507.84188 -507.84188 -0.0054605999 0.18984867 -0.14983905 -0.056391412 -507.84188 0 1299800 -507.84188 -507.84188 0.0040790365 0.0037029015 0.0087992152 -0.00026500725 -507.84188 0 1299900 -507.84188 -507.84188 -4.9611651e-06 6.5754309e-05 0.0003631074 -0.0004437452 -507.84188 0 1300000 -507.84188 -507.84188 -6.6935217e-05 -0.00010082628 -8.9896984e-05 -1.0082392e-05 -507.84188 0 1300100 -507.84188 -507.84188 -2.8595765e-07 -6.6631717e-07 4.4226387e-09 -1.9597843e-07 -507.84188 0 1300200 -507.84188 -507.84188 -2.4246298e-09 3.64476e-08 -3.0852508e-08 -1.2868981e-08 -507.84188 0 1300246 -507.84188 -507.84188 -6.9944292e-09 -9.5596658e-09 -7.2784898e-09 -4.145132e-09 -507.84188 0 Loop time of 1.8035 on 1 procs for 891 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.840746488 -507.841882102 -507.841882102 Force two-norm initial, final = 0.585953 1.10709e-11 Force max component initial, final = 0.401452 7.55078e-12 Final line search alpha, max atom move = 1 7.55078e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.625 | 1.625 | 1.625 | 0.0 | 90.10 Neigh | 0.027614 | 0.027614 | 0.027614 | 0.0 | 1.53 Comm | 0.037098 | 0.037098 | 0.037098 | 0.0 | 2.06 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.06 Other | | 0.1125 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300246 -507.75289 -507.75289 -61.612249 -613.70051 -86.865489 515.72925 -507.75289 0 1300300 -507.7541 -507.7541 -4.7043094 -8.8428408 -5.8129363 0.5428489 -507.7541 0 1300400 -507.75413 -507.75413 0.36859625 -2.1345634 5.3119411 -2.0715889 -507.75413 0 1300500 -507.75413 -507.75413 -0.0088357989 -0.017694088 -0.0049157528 -0.0038975558 -507.75413 0 1300600 -507.75413 -507.75413 -9.4349735e-08 3.4536348e-06 -1.1468529e-05 7.7318451e-06 -507.75413 0 1300700 -507.75413 -507.75413 -2.173879e-07 -2.7317116e-07 -1.9509191e-07 -1.8390063e-07 -507.75413 0 1300742 -507.75413 -507.75413 -2.7993106e-09 -1.9145733e-09 -3.70415e-09 -2.7792084e-09 -507.75413 0 Loop time of 1.00935 on 1 procs for 496 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 = -507.752893292 -507.754130565 -507.754130565 Force two-norm initial, final = 0.654035 5.35847e-12 Force max component initial, final = 0.48463 2.92505e-12 Final line search alpha, max atom move = 1 2.92505e-12 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90636 | 0.90636 | 0.90636 | 0.0 | 89.80 Neigh | 0.019188 | 0.019188 | 0.019188 | 0.0 | 1.90 Comm | 0.021367 | 0.021367 | 0.021367 | 0.0 | 2.12 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.05 Other | | 0.06179 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 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 : 1300742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300742 -507.80925 -507.80925 -85.705726 -73.378555 229.22408 -412.96271 -507.80925 0 1300800 -507.80985 -507.80985 11.20943 -5.6416908 21.93455 17.335431 -507.80985 0 1300900 -507.80987 -507.80987 0.25220896 0.22466217 0.73738053 -0.20541583 -507.80987 0 1300923 -507.80987 -507.80987 0.096033858 0.042906052 -0.0023270801 0.2475226 -507.80987 0 Loop time of 0.38583 on 1 procs for 181 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.809246535 -507.809867176 -507.809867176 Force two-norm initial, final = 0.390959 0.000279427 Force max component initial, final = 0.326126 0.000195484 Final line search alpha, max atom move = 1 0.000195484 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33596 | 0.33596 | 0.33596 | 0.0 | 87.07 Neigh | 0.017667 | 0.017667 | 0.017667 | 0.0 | 4.58 Comm | 0.0084786 | 0.0084786 | 0.0084786 | 0.0 | 2.20 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.05 Other | | 0.02347 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300923 -507.71896 -507.71896 -67.489875 -655.23146 -78.507119 531.26895 -507.71896 0 1301000 -507.72029 -507.72029 5.2340593 6.8835531 0.35325889 8.4653657 -507.72029 0 1301100 -507.72029 -507.72029 0.09180436 0.096691557 0.11703665 0.06168487 -507.72029 0 1301200 -507.72029 -507.72029 -0.008749724 -0.013358427 0.017947844 -0.03083859 -507.72029 0 1301300 -507.72029 -507.72029 -1.6511556e-05 0.00039896694 -0.0007175672 0.00026906559 -507.72029 0 1301350 -507.72029 -507.72029 4.5819408e-06 4.9675441e-06 5.1346083e-06 3.6436701e-06 -507.72029 0 Loop time of 0.882414 on 1 procs for 427 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.718955433 -507.720293729 -507.720293729 Force two-norm initial, final = 0.686234 7.13789e-09 Force max component initial, final = 0.517395 4.05441e-09 Final line search alpha, max atom move = 1 4.05441e-09 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7829 | 0.7829 | 0.7829 | 0.0 | 88.72 Neigh | 0.026678 | 0.026678 | 0.026678 | 0.0 | 3.02 Comm | 0.018666 | 0.018666 | 0.018666 | 0.0 | 2.12 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.05 Other | | 0.05362 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301350 -507.62736 -507.62736 42.90617 -539.59124 -58.158437 726.46819 -507.62736 0 1301400 -507.62969 -507.62969 22.821413 26.379539 18.999557 23.085142 -507.62969 0 1301500 -507.6298 -507.6298 1.5686825 -1.8847195 2.9338836 3.6568833 -507.6298 0 1301600 -507.6298 -507.6298 0.22327891 -0.11101797 0.23160606 0.54924864 -507.6298 0 1301700 -507.6298 -507.6298 0.12130151 0.092582558 0.33135218 -0.060030208 -507.6298 0 1301800 -507.6298 -507.6298 0.025030374 0.017928207 0.033894578 0.023268336 -507.6298 0 1301900 -507.6298 -507.6298 9.9677326e-05 -1.4115553e-05 0.00084905934 -0.00053591181 -507.6298 0 1302000 -507.6298 -507.6298 4.1110716e-05 2.5785543e-05 7.7748568e-05 1.9798037e-05 -507.6298 0 1302100 -507.6298 -507.6298 1.2252844e-06 4.7609486e-06 -1.495426e-06 4.1033062e-07 -507.6298 0 1302144 -507.6298 -507.6298 1.0561871e-09 -4.6106625e-08 2.8861356e-08 2.041383e-08 -507.6298 0 Loop time of 1.61662 on 1 procs for 794 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 = -507.627360959 -507.629801831 -507.629801831 Force two-norm initial, final = 0.744392 4.76681e-11 Force max component initial, final = 0.573678 3.64233e-11 Final line search alpha, max atom move = 1 3.64233e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4549 | 1.4549 | 1.4549 | 0.0 | 90.00 Neigh | 0.0266 | 0.0266 | 0.0266 | 0.0 | 1.65 Comm | 0.034082 | 0.034082 | 0.034082 | 0.0 | 2.11 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.06 Other | | 0.09994 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 1302144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302144 -507.54413 -507.54413 57.766529 -485.37627 -60.755421 719.43128 -507.54413 0 1302200 -507.54645 -507.54645 -2.9072387 0.56679346 -5.7907679 -3.4977416 -507.54645 0 1302300 -507.5465 -507.5465 0.18061283 0.11682459 0.24780645 0.17720747 -507.5465 0 1302400 -507.5465 -507.5465 0.000839797 -0.0037485329 -0.0019071917 0.0081751156 -507.5465 0 1302500 -507.5465 -507.5465 -1.527027e-06 -0.00011178082 9.8753937e-05 8.4458062e-06 -507.5465 0 1302576 -507.5465 -507.5465 -5.639255e-06 -7.1891544e-06 -6.9513968e-06 -2.7772137e-06 -507.5465 0 Loop time of 0.933994 on 1 procs for 432 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.544129837 -507.546496745 -507.546496745 Force two-norm initial, final = 0.715698 8.21038e-09 Force max component initial, final = 0.568221 5.68019e-09 Final line search alpha, max atom move = 1 5.68019e-09 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81182 | 0.81182 | 0.81182 | 0.0 | 86.92 Neigh | 0.044403 | 0.044403 | 0.044403 | 0.0 | 4.75 Comm | 0.02055 | 0.02055 | 0.02055 | 0.0 | 2.20 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.06 Other | | 0.05659 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 1302576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302576 -507.47125 -507.47125 55.1205 -394.77569 -57.890045 618.02724 -507.47125 0 1302600 -507.47285 -507.47285 -41.60009 -9.5264564 -53.603758 -61.670056 -507.47285 0 1302700 -507.47298 -507.47298 -0.39159359 3.8861953 -0.46326134 -4.5977147 -507.47298 0 1302800 -507.47298 -507.47298 4.1038335 3.5128995 3.8378378 4.9607631 -507.47298 0 1302900 -507.47298 -507.47298 -0.1228804 -0.0077804888 -0.031480775 -0.32937995 -507.47298 0 1303000 -507.47298 -507.47298 -6.9618022e-05 0.00099385266 -0.00046547102 -0.00073723571 -507.47298 0 1303100 -507.47298 -507.47298 -1.4671239e-05 -1.5787662e-05 -1.4421655e-05 -1.38044e-05 -507.47298 0 1303200 -507.47298 -507.47298 -1.0056601e-08 -1.8199148e-09 5.1988783e-09 -3.3548767e-08 -507.47298 0 1303300 -507.47298 -507.47298 -2.3351778e-09 9.4054155e-10 -1.9473686e-09 -5.9987063e-09 -507.47298 0 1303328 -507.47298 -507.47298 -1.2076884e-09 -1.4060425e-09 -1.9145839e-09 -3.0243882e-10 -507.47298 0 Loop time of 1.55181 on 1 procs for 752 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 = -507.471251838 -507.472983396 -507.472983396 Force two-norm initial, final = 0.605769 3.01629e-12 Force max component initial, final = 0.488225 1.51267e-12 Final line search alpha, max atom move = 1 1.51267e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3741 | 1.3741 | 1.3741 | 0.0 | 88.55 Neigh | 0.046683 | 0.046683 | 0.046683 | 0.0 | 3.01 Comm | 0.034932 | 0.034932 | 0.034932 | 0.0 | 2.25 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.05 Other | | 0.095 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303328 -507.41098 -507.41098 76.849776 -235.78188 -45.95195 512.28315 -507.41098 0 1303400 -507.41212 -507.41212 8.2594358 9.8402729 10.131797 4.8062378 -507.41212 0 1303500 -507.41214 -507.41214 -0.42792835 -0.015954488 -0.97742934 -0.2904012 -507.41214 0 1303600 -507.41214 -507.41214 -0.011514153 0.00078692503 -0.083215129 0.047885744 -507.41214 0 1303700 -507.41214 -507.41214 0.027907308 0.064454534 0.0034673647 0.015800025 -507.41214 0 1303800 -507.41214 -507.41214 9.4411534e-06 1.0828659e-05 1.269399e-05 4.8008109e-06 -507.41214 0 1303900 -507.41214 -507.41214 -3.5560021e-08 -1.5223334e-08 -5.5829159e-08 -3.5627569e-08 -507.41214 0 1303947 -507.41214 -507.41214 -1.1108286e-09 -1.0956363e-08 5.7382377e-09 1.8856393e-09 -507.41214 0 Loop time of 1.32862 on 1 procs for 619 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.410979758 -507.412143625 -507.412143625 Force two-norm initial, final = 0.468349 1.11116e-11 Force max component initial, final = 0.404763 8.6588e-12 Final line search alpha, max atom move = 1 8.6588e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.17 | 1.17 | 1.17 | 0.0 | 88.06 Neigh | 0.048462 | 0.048462 | 0.048462 | 0.0 | 3.65 Comm | 0.028373 | 0.028373 | 0.028373 | 0.0 | 2.14 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.05 Other | | 0.08085 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1303947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303947 -507.36624 -507.36624 98.710803 -69.861124 -31.307997 397.30153 -507.36624 0 1304000 -507.36689 -507.36689 0.16549938 -14.554435 -1.4949626 16.545895 -507.36689 0 1304100 -507.36691 -507.36691 2.8377261 1.6436613 2.8040843 4.0654328 -507.36691 0 1304200 -507.36691 -507.36691 -0.017316558 -0.026176546 -0.01485129 -0.010921837 -507.36691 0 1304300 -507.36691 -507.36691 0.00029066756 -0.0057680792 0.0056429089 0.00099717301 -507.36691 0 1304400 -507.36691 -507.36691 -1.641939e-07 2.3952527e-07 -5.5990738e-07 -1.7219959e-07 -507.36691 0 1304483 -507.36691 -507.36691 -2.941224e-09 -3.4852389e-09 -2.7331101e-09 -2.6053229e-09 -507.36691 0 Loop time of 1.13301 on 1 procs for 536 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 = -507.366241485 -507.366911063 -507.366911063 Force two-norm initial, final = 0.336262 4.4312e-12 Force max component initial, final = 0.31397 2.75467e-12 Final line search alpha, max atom move = 1 2.75467e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99849 | 0.99849 | 0.99849 | 0.0 | 88.13 Neigh | 0.037644 | 0.037644 | 0.037644 | 0.0 | 3.32 Comm | 0.024217 | 0.024217 | 0.024217 | 0.0 | 2.14 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.05 Other | | 0.07196 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304483 -507.33851 -507.33851 89.945797 20.535029 -15.008106 264.31047 -507.33851 0 1304500 -507.33873 -507.33873 -61.186556 -17.404971 -53.137504 -113.01719 -507.33873 0 1304600 -507.33878 -507.33878 -0.25790382 -1.0826951 0.23476074 0.074222848 -507.33878 0 1304700 -507.33878 -507.33878 0.61090727 0.99064064 0.56995109 0.27213007 -507.33878 0 1304800 -507.33878 -507.33878 0.0023085924 0.007624435 -0.0040518404 0.0033531825 -507.33878 0 1304900 -507.33878 -507.33878 1.3334534e-06 -5.2708731e-07 6.7934554e-06 -2.266008e-06 -507.33878 0 1305000 -507.33878 -507.33878 1.4518711e-07 1.2522085e-07 2.1075886e-07 9.9581607e-08 -507.33878 0 1305028 -507.33878 -507.33878 -4.8745469e-09 1.9728395e-08 1.1939267e-08 -4.6291302e-08 -507.33878 0 Loop time of 1.15178 on 1 procs for 545 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 = -507.338513453 -507.338777822 -507.338777822 Force two-norm initial, final = 0.218891 4.35737e-11 Force max component initial, final = 0.208908 3.65892e-11 Final line search alpha, max atom move = 1 3.65892e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0323 | 1.0323 | 1.0323 | 0.0 | 89.63 Neigh | 0.023487 | 0.023487 | 0.023487 | 0.0 | 2.04 Comm | 0.024549 | 0.024549 | 0.024549 | 0.0 | 2.13 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.06 Other | | 0.07061 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305028 -507.32731 -507.32731 47.680749 33.34105 -0.80696514 110.50816 -507.32731 0 1305100 -507.32734 -507.32734 2.8179131 3.0012382 2.6629142 2.7895869 -507.32734 0 1305200 -507.32734 -507.32734 -0.30620906 -0.12069587 -1.9850148 1.1870835 -507.32734 0 1305300 -507.32734 -507.32734 -0.18573771 -0.044322621 -0.20122091 -0.31166959 -507.32734 0 1305400 -507.32734 -507.32734 0.017384284 0.023192553 0.0045356156 0.024424685 -507.32734 0 1305500 -507.32734 -507.32734 0.00081276926 0.00066209442 0.001105924 0.00067028934 -507.32734 0 1305600 -507.32734 -507.32734 1.8416305e-07 1.3543339e-07 1.4102726e-07 2.7602849e-07 -507.32734 0 1305700 -507.32734 -507.32734 1.1921479e-08 -7.4870359e-09 3.2168642e-08 1.108283e-08 -507.32734 0 1305738 -507.32734 -507.32734 7.1531153e-09 1.5292601e-10 1.0878063e-08 1.0428357e-08 -507.32734 0 Loop time of 1.46776 on 1 procs for 710 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.327306817 -507.327340436 -507.327340436 Force two-norm initial, final = 0.0931474 1.28507e-11 Force max component initial, final = 0.0873554 8.59948e-12 Final line search alpha, max atom move = 1 8.59948e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3361 | 1.3361 | 1.3361 | 0.0 | 91.03 Neigh | 0.0099301 | 0.0099301 | 0.0099301 | 0.0 | 0.68 Comm | 0.029052 | 0.029052 | 0.029052 | 0.0 | 1.98 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.06 Other | | 0.09166 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305738 -507.33288 -507.33288 0.4713655 43.439214 9.3321699 -51.357288 -507.33288 0 1305800 -507.33294 -507.33294 0.45449728 0.64804259 2.2345875 -1.5191383 -507.33294 0 1305900 -507.33294 -507.33294 0.22610269 0.65397384 0.56842233 -0.54408809 -507.33294 0 1306000 -507.33294 -507.33294 0.15067807 -0.21703914 0.24896074 0.42011261 -507.33294 0 1306100 -507.33294 -507.33294 -0.27538533 -0.44048482 -0.30928401 -0.076387157 -507.33294 0 1306200 -507.33294 -507.33294 -0.04358329 -0.037624411 -0.038115554 -0.055009905 -507.33294 0 1306300 -507.33294 -507.33294 -0.00013600986 0.0010349928 -0.0010330264 -0.00040999599 -507.33294 0 1306400 -507.33294 -507.33294 -2.9351835e-05 -7.0576163e-05 2.283019e-05 -4.030953e-05 -507.33294 0 1306433 -507.33294 -507.33294 5.0128721e-05 0.00025244979 0.00024747791 -0.00034954153 -507.33294 0 Loop time of 1.50418 on 1 procs for 695 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.332877067 -507.332940307 -507.332940307 Force two-norm initial, final = 0.0652239 3.95059e-07 Force max component initial, final = 0.0405995 2.76322e-07 Final line search alpha, max atom move = 1 2.76322e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.369 | 1.369 | 1.369 | 0.0 | 91.01 Neigh | 0.0085969 | 0.0085969 | 0.0085969 | 0.0 | 0.57 Comm | 0.030053 | 0.030053 | 0.030053 | 0.0 | 2.00 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.05 Other | | 0.09551 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306433 -507.3571 -507.3571 -39.902351 76.770428 16.515992 -212.99347 -507.3571 0 1306500 -507.35744 -507.35744 -3.7883051 3.4322614 -5.4422852 -9.3548916 -507.35744 0 1306600 -507.35746 -507.35746 0.13796643 0.18796349 0.20109412 0.024841678 -507.35746 0 1306700 -507.35746 -507.35746 0.21519381 0.2985256 0.14963169 0.19742415 -507.35746 0 1306800 -507.35746 -507.35746 -0.023279981 -0.037689275 -0.011240897 -0.020909771 -507.35746 0 1306900 -507.35746 -507.35746 3.0569678e-05 -4.4553961e-05 9.7467327e-05 3.8795667e-05 -507.35746 0 1307000 -507.35746 -507.35746 -5.2085899e-09 1.8953084e-09 1.4885507e-08 -3.2406586e-08 -507.35746 0 1307100 -507.35746 -507.35746 -3.4645219e-08 -6.9636509e-08 -4.854189e-08 1.4242742e-08 -507.35746 0 1307155 -507.35746 -507.35746 -7.7369115e-09 2.3209303e-09 -1.2679112e-08 -1.2852553e-08 -507.35746 0 Loop time of 1.54602 on 1 procs for 722 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.357099582 -507.357458705 -507.357458705 Force two-norm initial, final = 0.19669 1.45362e-11 Force max component initial, final = 0.168373 1.01598e-11 Final line search alpha, max atom move = 1 1.01598e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3701 | 1.3701 | 1.3701 | 0.0 | 88.62 Neigh | 0.047802 | 0.047802 | 0.047802 | 0.0 | 3.09 Comm | 0.032457 | 0.032457 | 0.032457 | 0.0 | 2.10 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.05 Other | | 0.09466 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307155 -507.40058 -507.40058 -36.603127 206.09572 24.710086 -340.61519 -507.40058 0 1307200 -507.40132 -507.40132 -1.5833528 -35.435149 -2.3030924 32.988183 -507.40132 0 1307300 -507.40138 -507.40138 -4.3877984 -3.0487167 -3.8028917 -6.3117868 -507.40138 0 1307400 -507.40138 -507.40138 -1.1806248 -0.43637916 -0.1430788 -2.9624163 -507.40138 0 1307500 -507.40138 -507.40138 0.069431469 0.36201301 0.44042662 -0.59414522 -507.40138 0 1307600 -507.40138 -507.40138 -0.21189145 -0.44620898 0.22196516 -0.41143053 -507.40138 0 1307700 -507.40138 -507.40138 -0.018790993 0.021310569 -0.039648577 -0.038034971 -507.40138 0 1307800 -507.40138 -507.40138 -0.034566383 -0.1308654 0.071882016 -0.044715768 -507.40138 0 1307900 -507.40138 -507.40138 -0.001656266 -0.006608343 -0.001681665 0.0033212099 -507.40138 0 1308000 -507.40138 -507.40138 -4.1259267e-07 1.281178e-06 -2.1855685e-06 -3.3338753e-07 -507.40138 0 1308100 -507.40138 -507.40138 2.0055603e-10 -1.3050351e-09 -5.3037168e-10 2.4370749e-09 -507.40138 0 1308162 -507.40138 -507.40138 1.4935688e-09 2.3688978e-09 8.6554232e-09 -6.5436144e-09 -507.40138 0 Loop time of 2.12327 on 1 procs for 1007 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 = -507.400577252 -507.401377233 -507.401377233 Force two-norm initial, final = 0.336217 9.09095e-12 Force max component initial, final = 0.269227 6.84053e-12 Final line search alpha, max atom move = 1 6.84053e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8981 | 1.8981 | 1.8981 | 0.0 | 89.39 Neigh | 0.050214 | 0.050214 | 0.050214 | 0.0 | 2.36 Comm | 0.043982 | 0.043982 | 0.043982 | 0.0 | 2.07 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.05 Other | | 0.1296 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 1308162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308162 -507.46171 -507.46171 -14.590805 365.44716 34.892384 -444.11196 -507.46171 0 1308200 -507.46296 -507.46296 -25.999392 -16.518914 -27.350263 -34.128999 -507.46296 0 1308300 -507.46301 -507.46301 -2.784609 -3.4228352 -0.45301351 -4.4779783 -507.46301 0 1308400 -507.46301 -507.46301 -2.9694856 -2.3150807 -3.267132 -3.326244 -507.46301 0 1308500 -507.46301 -507.46301 -2.356704 -2.2678627 -2.12554 -2.6767091 -507.46301 0 1308600 -507.46302 -507.46302 -0.51893372 -0.74529087 -0.66098557 -0.15052473 -507.46302 0 1308700 -507.46302 -507.46302 0.051349997 0.12586367 -0.12241181 0.15059813 -507.46302 0 1308800 -507.46302 -507.46302 0.0051994655 0.0083227566 -0.019607286 0.026882926 -507.46302 0 Loop time of 1.38717 on 1 procs for 638 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 = -507.46170698 -507.463015218 -507.463015218 Force two-norm initial, final = 0.478568 3.69755e-05 Force max component initial, final = 0.350977 2.12462e-05 Final line search alpha, max atom move = 1 2.12462e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2345 | 1.2345 | 1.2345 | 0.0 | 88.99 Neigh | 0.038763 | 0.038763 | 0.038763 | 0.0 | 2.79 Comm | 0.029322 | 0.029322 | 0.029322 | 0.0 | 2.11 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.05 Other | | 0.08367 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308800 -507.53791 -507.53791 -5.4368874 487.53705 43.536918 -547.38463 -507.53791 0 1308900 -507.5398 -507.5398 -3.0561372 -7.4772492 5.0278155 -6.718978 -507.5398 0 1309000 -507.53981 -507.53981 -2.0771342 -2.6859818 -0.90719869 -2.6382222 -507.53981 0 1309100 -507.53981 -507.53981 1.3325872 -0.5519823 3.8939793 0.65576452 -507.53981 0 1309200 -507.53981 -507.53981 -0.055071781 -0.044664627 -0.059636801 -0.060913916 -507.53981 0 1309300 -507.53981 -507.53981 -0.020513562 -0.042962038 -0.058010538 0.03943189 -507.53981 0 1309400 -507.53981 -507.53981 0.0013952705 -6.0492484e-05 0.0014271939 0.0028191101 -507.53981 0 1309500 -507.53981 -507.53981 0.00064742997 0.0040225734 -0.00069842345 -0.00138186 -507.53981 0 1309600 -507.53981 -507.53981 1.7099042e-06 1.5798669e-06 1.7049341e-06 1.8449115e-06 -507.53981 0 1309673 -507.53981 -507.53981 2.4844661e-08 -1.0890928e-08 3.1295211e-08 5.4129701e-08 -507.53981 0 Loop time of 1.87878 on 1 procs for 873 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 = -507.537905119 -507.539807482 -507.539807482 Force two-norm initial, final = 0.606003 5.17551e-11 Force max component initial, final = 0.432516 4.27741e-11 Final line search alpha, max atom move = 1 4.27741e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6886 | 1.6886 | 1.6886 | 0.0 | 89.88 Neigh | 0.035805 | 0.035805 | 0.035805 | 0.0 | 1.91 Comm | 0.038468 | 0.038468 | 0.038468 | 0.0 | 2.05 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.05 Other | | 0.1147 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309673 -507.62715 -507.62715 -40.934219 513.16704 36.391618 -672.36132 -507.62715 0 1309700 -507.6295 -507.6295 71.569659 56.904079 97.906794 59.898105 -507.6295 0 1309800 -507.62972 -507.62972 1.9176357 3.1638803 4.154527 -1.5655001 -507.62972 0 1309900 -507.62972 -507.62972 0.79219422 0.72203681 0.85251 0.80203587 -507.62972 0 1310000 -507.62972 -507.62972 0.001981671 -0.039718275 0.015697657 0.029965631 -507.62972 0 1310100 -507.62972 -507.62972 0.001864721 -0.0048159498 0.016942793 -0.0065326799 -507.62972 0 1310200 -507.62972 -507.62972 4.6742208e-05 0.00076409888 0.00010142595 -0.0007252982 -507.62972 0 1310300 -507.62972 -507.62972 5.2638669e-08 1.3387135e-07 3.7963797e-07 -3.5559331e-07 -507.62972 0 1310400 -507.62972 -507.62972 7.9791868e-09 1.8824135e-08 -1.1470773e-09 6.2605025e-09 -507.62972 0 1310412 -507.62972 -507.62972 3.8246774e-09 8.9979024e-09 -2.7495069e-10 2.7510803e-09 -507.62972 0 Loop time of 1.62224 on 1 procs for 739 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 = -507.627147422 -507.629724735 -507.629724735 Force two-norm initial, final = 0.698364 1.01579e-11 Force max component initial, final = 0.531164 7.10546e-12 Final line search alpha, max atom move = 1 7.10546e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4223 | 1.4223 | 1.4223 | 0.0 | 87.68 Neigh | 0.067995 | 0.067995 | 0.067995 | 0.0 | 4.19 Comm | 0.034525 | 0.034525 | 0.034525 | 0.0 | 2.13 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.05 Other | | 0.09636 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310412 -507.7258 -507.7258 -2.8307145 587.48048 45.466548 -641.43917 -507.7258 0 1310500 -507.72776 -507.72776 -5.3587491 -19.950462 3.6905236 0.18369113 -507.72776 0 1310600 -507.72778 -507.72778 1.046526 1.489445 0.50816063 1.1419725 -507.72778 0 1310700 -507.72778 -507.72778 -0.0048053898 -0.0094998438 -0.0039261014 -0.00099022408 -507.72778 0 1310800 -507.72778 -507.72778 -9.9051759e-06 5.7694362e-05 -2.5451747e-05 -6.1958143e-05 -507.72778 0 1310900 -507.72778 -507.72778 -1.7321098e-07 -1.2921661e-07 -1.7096101e-07 -2.1945533e-07 -507.72778 0 1311000 -507.72778 -507.72778 7.3459919e-09 1.3085816e-08 1.1636996e-08 -2.6848368e-09 -507.72778 0 1311100 -507.72778 -507.72778 -5.9420415e-09 -9.1394576e-09 -7.0210851e-09 -1.6655817e-09 -507.72778 0 1311193 -507.72778 -507.72778 1.193855e-09 -1.1990954e-09 2.6687648e-09 2.1118955e-09 -507.72778 0 Loop time of 1.69267 on 1 procs for 781 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 = -507.725795892 -507.727783663 -507.727783663 Force two-norm initial, final = 0.710835 3.28631e-12 Force max component initial, final = 0.506619 2.10767e-12 Final line search alpha, max atom move = 1 2.10767e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4981 | 1.4981 | 1.4981 | 0.0 | 88.50 Neigh | 0.05734 | 0.05734 | 0.05734 | 0.0 | 3.39 Comm | 0.035462 | 0.035462 | 0.035462 | 0.0 | 2.10 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.05 Other | | 0.1007 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311193 -507.82219 -507.82219 76.698994 661.93265 65.810218 -497.64589 -507.82219 0 1311200 -507.82297 -507.82297 30.264806 24.663378 8.1092771 58.021763 -507.82297 0 1311300 -507.8233 -507.8233 -6.7605449 3.2872421 -18.704708 -4.8641691 -507.8233 0 1311400 -507.8233 -507.8233 -2.5207443 -6.5785818 -1.8850772 0.90142602 -507.8233 0 1311500 -507.8233 -507.8233 -2.9647055 -5.0749314 -1.9798655 -1.8393194 -507.8233 0 1311600 -507.8233 -507.8233 0.066419816 0.30672298 0.35586507 -0.46332861 -507.8233 0 1311700 -507.8233 -507.8233 -0.00054641552 -0.0035828938 0.0046532248 -0.0027095775 -507.8233 0 1311800 -507.8233 -507.8233 -0.00021765192 -0.00025423359 -0.00013251584 -0.00026620634 -507.8233 0 1311900 -507.8233 -507.8233 1.0746346e-06 -7.1152401e-07 -2.9066924e-07 4.2260972e-06 -507.8233 0 1312000 -507.8233 -507.8233 -3.1079835e-08 -2.3590742e-08 7.1359932e-08 -1.4100869e-07 -507.8233 0 1312100 -507.8233 -507.8233 9.2064595e-11 -4.880462e-10 3.382758e-10 4.2596418e-10 -507.8233 0 1312114 -507.8233 -507.8233 -1.3013968e-09 -9.652508e-10 -1.5096348e-09 -1.4293047e-09 -507.8233 0 Loop time of 1.98173 on 1 procs for 921 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 = -507.822194249 -507.82330386 -507.82330386 Force two-norm initial, final = 0.669103 2.11892e-12 Force max component initial, final = 0.522728 1.19218e-12 Final line search alpha, max atom move = 1 1.19218e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7631 | 1.7631 | 1.7631 | 0.0 | 88.97 Neigh | 0.05806 | 0.05806 | 0.05806 | 0.0 | 2.93 Comm | 0.040817 | 0.040817 | 0.040817 | 0.0 | 2.06 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.05 Other | | 0.1185 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312114 -507.90775 -507.90775 72.037441 598.77493 67.382975 -450.04558 -507.90775 0 1312200 -507.90866 -507.90866 2.8347442 -3.8253972 -1.9541867 14.283817 -507.90866 0 1312300 -507.90867 -507.90867 0.48715074 1.5616205 -3.0756119 2.9754436 -507.90867 0 1312400 -507.90867 -507.90867 -0.50177403 -1.7084251 -0.55045931 0.75356229 -507.90867 0 1312500 -507.90867 -507.90867 0.0039588811 -0.1044054 0.075040266 0.041241779 -507.90867 0 1312600 -507.90867 -507.90867 0.00093875417 0.0069727032 -0.0041696581 1.3217393e-05 -507.90867 0 1312700 -507.90867 -507.90867 0.00038675233 0.00080018013 0.0030595763 -0.0026994994 -507.90867 0 1312800 -507.90867 -507.90867 1.5322511e-06 -1.8335627e-05 7.3103794e-06 1.5622001e-05 -507.90867 0 1312900 -507.90867 -507.90867 6.8831609e-07 6.6241245e-07 6.8117336e-07 7.2136244e-07 -507.90867 0 1312925 -507.90867 -507.90867 -1.8753098e-08 -2.619434e-08 -1.3953053e-08 -1.61119e-08 -507.90867 0 Loop time of 1.76873 on 1 procs for 811 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.907749596 -507.908671771 -507.908671771 Force two-norm initial, final = 0.60558 4.48916e-11 Force max component initial, final = 0.472829 2.06787e-11 Final line search alpha, max atom move = 1 2.06787e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5599 | 1.5599 | 1.5599 | 0.0 | 88.19 Neigh | 0.064186 | 0.064186 | 0.064186 | 0.0 | 3.63 Comm | 0.037064 | 0.037064 | 0.037064 | 0.0 | 2.10 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.05 Other | | 0.1064 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 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 : 1312925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312925 -507.97969 -507.97969 13.431647 440.29943 74.72285 -474.72734 -507.97969 0 1313000 -507.9807 -507.9807 6.9754914 19.727363 -14.635706 15.834817 -507.9807 0 1313100 -507.98072 -507.98072 0.14614778 0.17762676 0.3793013 -0.11848472 -507.98072 0 1313200 -507.98072 -507.98072 0.30711115 0.28938035 0.22392386 0.40802926 -507.98072 0 1313300 -507.98072 -507.98072 0.00092964706 -0.004719386 -0.0032706282 0.010778955 -507.98072 0 1313400 -507.98072 -507.98072 8.7595286e-08 -3.0015612e-07 5.2530959e-08 5.1041102e-07 -507.98072 0 1313500 -507.98072 -507.98072 -1.0867405e-08 -3.9239588e-09 -1.3137796e-08 -1.554046e-08 -507.98072 0 1313528 -507.98072 -507.98072 -1.2653779e-09 -1.657783e-10 -3.8714697e-10 -3.2432085e-09 -507.98072 0 Loop time of 1.30786 on 1 procs for 603 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 = -507.979694789 -507.980715214 -507.980715214 Force two-norm initial, final = 0.529255 3.56367e-12 Force max component initial, final = 0.374859 2.56134e-12 Final line search alpha, max atom move = 1 2.56134e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1499 | 1.1499 | 1.1499 | 0.0 | 87.92 Neigh | 0.050828 | 0.050828 | 0.050828 | 0.0 | 3.89 Comm | 0.027773 | 0.027773 | 0.027773 | 0.0 | 2.12 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.05 Other | | 0.0785 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 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 : 1313528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313528 -508.03708 -508.03708 -45.110374 241.69944 92.180807 -469.21137 -508.03708 0 1313600 -508.03799 -508.03799 -18.355336 7.4724026 -15.282434 -47.255976 -508.03799 0 1313700 -508.03804 -508.03804 -15.682764 -22.925908 -18.265728 -5.8566562 -508.03804 0 1313800 -508.03804 -508.03804 3.4153588 3.3203477 2.9392215 3.9865072 -508.03804 0 1313900 -508.03804 -508.03804 -0.059666004 -0.118356 -0.08121393 0.020571919 -508.03804 0 1314000 -508.03804 -508.03804 -0.0030578603 -0.049019211 0.084245171 -0.044399541 -508.03804 0 1314100 -508.03804 -508.03804 -0.015458159 -0.025381374 -0.012177535 -0.0088155677 -508.03804 0 1314200 -508.03804 -508.03804 0.00034550762 0.0013240564 -0.0038859439 0.0035984104 -508.03804 0 1314300 -508.03804 -508.03804 -5.728293e-06 7.450857e-05 5.4212183e-05 -0.00014590563 -508.03804 0 1314400 -508.03804 -508.03804 1.7805696e-08 2.1790256e-08 1.003351e-08 2.1593321e-08 -508.03804 0 1314456 -508.03804 -508.03804 -5.779793e-08 -1.0557027e-07 -2.7278902e-08 -4.0544615e-08 -508.03804 0 Loop time of 2.2105 on 1 procs for 928 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 = -508.037080215 -508.038042573 -508.038042573 Force two-norm initial, final = 0.439368 9.20577e-11 Force max component initial, final = 0.370475 8.33365e-11 Final line search alpha, max atom move = 1 8.33365e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8327 | 1.8327 | 1.8327 | 0.0 | 82.91 Neigh | 0.19857 | 0.19857 | 0.19857 | 0.0 | 8.98 Comm | 0.050721 | 0.050721 | 0.050721 | 0.0 | 2.29 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.02 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.05 Other | | 0.127 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 Neighbor list builds = 242 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314456 -508.07849 -508.07849 -63.932602 43.580835 114.08397 -349.46261 -508.07849 0 1314500 -508.07896 -508.07896 -8.5269954 39.576329 -38.785369 -26.371946 -508.07896 0 1314600 -508.07901 -508.07901 -1.0271272 -0.88697589 -0.69946983 -1.4949358 -508.07901 0 1314700 -508.07901 -508.07901 0.58142678 0.27424009 -0.39197295 1.8620132 -508.07901 0 1314800 -508.07901 -508.07901 -0.22556075 -0.18310451 -0.010934436 -0.4826433 -508.07901 0 1314900 -508.07901 -508.07901 0.086233074 0.12339589 -0.34666025 0.48196358 -508.07901 0 1315000 -508.07901 -508.07901 0.3238781 0.42233373 0.28529106 0.26400951 -508.07901 0 1315100 -508.07901 -508.07901 0.018723676 0.042794423 -0.013991164 0.027367769 -508.07901 0 1315200 -508.07901 -508.07901 -0.050079001 -0.064825455 -0.025826249 -0.059585301 -508.07901 0 1315201 -508.07901 -508.07901 0.0059344833 -0.0039041251 0.0063991477 0.015308427 -508.07901 0 Loop time of 1.57558 on 1 procs for 745 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 = -508.078492179 -508.079011133 -508.079011133 Force two-norm initial, final = 0.304974 2.6515e-05 Force max component initial, final = 0.275896 1.20865e-05 Final line search alpha, max atom move = 1 1.20865e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4009 | 1.4009 | 1.4009 | 0.0 | 88.91 Neigh | 0.046525 | 0.046525 | 0.046525 | 0.0 | 2.95 Comm | 0.032578 | 0.032578 | 0.032578 | 0.0 | 2.07 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.05 Other | | 0.09457 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37174 ave 37174 max 37174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37174 Ave neighs/atom = 320.466 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 : 1315201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315201 -508.10143 -508.10143 -52.603283 -148.87638 125.46011 -134.39357 -508.10143 0 1315300 -508.10151 -508.10151 3.1591315 -15.169082 9.1743353 15.472141 -508.10151 0 1315400 -508.10152 -508.10152 -0.05355002 -0.00062432713 0.066181253 -0.22620699 -508.10152 0 1315500 -508.10152 -508.10152 -0.001886293 0.014796142 -0.023182459 0.002727438 -508.10152 0 1315600 -508.10152 -508.10152 0.0018002215 0.0022454897 0.001450985 0.0017041897 -508.10152 0 1315700 -508.10152 -508.10152 2.3829862e-07 -1.248146e-06 7.1039269e-07 1.2526492e-06 -508.10152 0 1315800 -508.10152 -508.10152 -1.1327595e-08 -4.0056969e-09 -1.88134e-08 -1.1163689e-08 -508.10152 0 1315855 -508.10152 -508.10152 2.0365523e-09 2.9026699e-09 1.6346125e-09 1.5723744e-09 -508.10152 0 Loop time of 1.36889 on 1 procs for 654 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 = -508.101426082 -508.101515725 -508.101515725 Force two-norm initial, final = 0.189946 3.48746e-12 Force max component initial, final = 0.117525 2.29145e-12 Final line search alpha, max atom move = 1 2.29145e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2389 | 1.2389 | 1.2389 | 0.0 | 90.50 Neigh | 0.018472 | 0.018472 | 0.018472 | 0.0 | 1.35 Comm | 0.028234 | 0.028234 | 0.028234 | 0.0 | 2.06 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.05 Other | | 0.0824 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315855 -508.10456 -508.10456 -61.511943 -366.00774 103.95615 77.51576 -508.10456 0 1315900 -508.10463 -508.10463 -1.2015659 -1.7254275 2.1171623 -3.9964326 -508.10463 0 1316000 -508.10464 -508.10464 1.0619149 1.7155709 3.1010524 -1.6308785 -508.10464 0 1316100 -508.10464 -508.10464 -0.12379277 0.040836973 -0.29856708 -0.11364821 -508.10464 0 1316200 -508.10464 -508.10464 -0.028933201 -0.0032792252 -0.056374492 -0.027145885 -508.10464 0 1316300 -508.10464 -508.10464 -5.2452387e-05 -0.00014903781 -0.00013331609 0.00012499674 -508.10464 0 1316400 -508.10464 -508.10464 1.4851866e-07 -1.295819e-07 9.3800336e-08 4.8133755e-07 -508.10464 0 1316449 -508.10464 -508.10464 7.1910113e-09 6.8136932e-09 8.7334277e-10 1.3885998e-08 -508.10464 0 Loop time of 1.22303 on 1 procs for 594 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.104563814 -508.104635382 -508.104635382 Force two-norm initial, final = 0.307799 1.40877e-11 Force max component initial, final = 0.288918 1.09605e-11 Final line search alpha, max atom move = 1 1.09605e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1092 | 1.1092 | 1.1092 | 0.0 | 90.69 Neigh | 0.013424 | 0.013424 | 0.013424 | 0.0 | 1.10 Comm | 0.025157 | 0.025157 | 0.025157 | 0.0 | 2.06 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.05 Other | | 0.07443 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316449 -508.08871 -508.08871 -85.575893 -540.196 67.448298 216.02003 -508.08871 0 1316500 -508.08897 -508.08897 10.652967 11.535311 13.074254 7.3493375 -508.08897 0 1316600 -508.08897 -508.08897 0.024140265 -0.070419169 -0.24886618 0.39170615 -508.08897 0 1316700 -508.08897 -508.08897 0.11272792 -0.091819586 0.18470243 0.2453009 -508.08897 0 1316800 -508.08897 -508.08897 -0.0031324004 0.00059502333 0.00078379235 -0.010776017 -508.08897 0 1316900 -508.08897 -508.08897 -5.5551717e-06 -9.0839607e-05 7.286912e-05 1.3049724e-06 -508.08897 0 1317000 -508.08897 -508.08897 -6.4410258e-10 -2.3176114e-09 -1.320025e-09 1.7053286e-09 -508.08897 0 1317002 -508.08897 -508.08897 1.1323074e-07 1.5548307e-07 1.1760312e-07 6.6606019e-08 -508.08897 0 Loop time of 1.14488 on 1 procs for 553 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 = -508.088713065 -508.0889712 -508.0889712 Force two-norm initial, final = 0.466268 1.6303e-10 Force max component initial, final = 0.426408 1.22758e-10 Final line search alpha, max atom move = 1 1.22758e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0324 | 1.0324 | 1.0324 | 0.0 | 90.18 Neigh | 0.020367 | 0.020367 | 0.020367 | 0.0 | 1.78 Comm | 0.022796 | 0.022796 | 0.022796 | 0.0 | 1.99 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.05 Other | | 0.06855 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37278 ave 37278 max 37278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37278 Ave neighs/atom = 321.362 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317002 -508.05441 -508.05441 -111.72637 -636.34028 41.01489 260.14627 -508.05441 0 1317100 -508.05475 -508.05475 0.8258604 -0.50371622 1.1165285 1.8647689 -508.05475 0 1317200 -508.05475 -508.05475 -0.53858076 -0.28117596 0.074350923 -1.4089172 -508.05475 0 1317300 -508.05475 -508.05475 -0.058911643 -0.042792517 -0.078463987 -0.055478426 -508.05475 0 1317400 -508.05475 -508.05475 0.00079936699 -0.0034302347 0.0049154896 0.00091284609 -508.05475 0 1317500 -508.05475 -508.05475 6.7784769e-06 -3.1513483e-06 -2.5097761e-05 4.858454e-05 -508.05475 0 1317600 -508.05475 -508.05475 -4.4357673e-09 1.637403e-09 3.2178233e-09 -1.8162528e-08 -508.05475 0 1317685 -508.05475 -508.05475 -1.0375667e-08 -6.9374896e-10 5.7505562e-09 -3.618381e-08 -508.05475 0 Loop time of 1.46905 on 1 procs for 683 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 = -508.054410645 -508.054747375 -508.054747375 Force two-norm initial, final = 0.548177 2.92731e-11 Force max component initial, final = 0.502288 2.85565e-11 Final line search alpha, max atom move = 1 2.85565e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3298 | 1.3298 | 1.3298 | 0.0 | 90.52 Neigh | 0.0169 | 0.0169 | 0.0169 | 0.0 | 1.15 Comm | 0.02992 | 0.02992 | 0.02992 | 0.0 | 2.04 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.05 Other | | 0.09146 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 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 : 1317685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317685 -508.00105 -508.00105 -132.05391 -682.93079 29.974221 256.79484 -508.00105 0 1317700 -508.00134 -508.00134 27.924935 32.762009 30.002575 21.010222 -508.00134 0 1317800 -508.00138 -508.00138 1.4006381 1.0158601 2.4387092 0.74734481 -508.00138 0 1317900 -508.00138 -508.00138 -0.53074875 -1.2470332 0.077409967 -0.42262301 -508.00138 0 1318000 -508.00138 -508.00138 0.00077127752 -0.10214413 0.041912539 0.062545427 -508.00138 0 1318100 -508.00138 -508.00138 -0.0031239645 0.0073430382 0.014438197 -0.031153129 -508.00138 0 1318200 -508.00138 -508.00138 -6.5142608e-06 -1.7358672e-05 -5.4522668e-06 3.2681564e-06 -508.00138 0 1318299 -508.00138 -508.00138 6.4764311e-07 7.5502762e-07 4.8751445e-07 7.0038726e-07 -508.00138 0 Loop time of 1.33539 on 1 procs for 614 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.001052601 -508.001375709 -508.001375709 Force two-norm initial, final = 0.580477 9.01042e-10 Force max component initial, final = 0.539043 5.96088e-10 Final line search alpha, max atom move = 1 5.96088e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1938 | 1.1938 | 1.1938 | 0.0 | 89.40 Neigh | 0.031741 | 0.031741 | 0.031741 | 0.0 | 2.38 Comm | 0.027213 | 0.027213 | 0.027213 | 0.0 | 2.04 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.05 Other | | 0.08173 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318299 -507.92952 -507.92952 -96.959397 -648.60565 41.747519 315.97994 -507.92952 0 1318300 -507.92962 -507.92962 122.89042 62.952188 191.95463 113.76443 -507.92962 0 1318400 -507.92997 -507.92997 -2.0660684 4.2037225 -4.4043292 -5.9975986 -507.92997 0 1318500 -507.92997 -507.92997 -0.25666807 -0.21222431 -0.1126983 -0.4450816 -507.92997 0 1318600 -507.92997 -507.92997 -0.039803218 -0.040717134 -0.03860549 -0.040087032 -507.92997 0 1318700 -507.92997 -507.92997 -1.2757433e-05 0.00023973941 0.00015057221 -0.00042858391 -507.92997 0 1318800 -507.92997 -507.92997 3.3512166e-07 1.569359e-07 5.258275e-07 3.2260159e-07 -507.92997 0 1318900 -507.92997 -507.92997 -2.188878e-09 -2.447348e-09 1.9792487e-09 -6.0985347e-09 -507.92997 0 1318935 -507.92997 -507.92997 -9.9625667e-09 -6.9384152e-10 -1.6698497e-08 -1.2495361e-08 -507.92997 0 Loop time of 1.37419 on 1 procs for 636 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.929524951 -507.929967982 -507.929967982 Force two-norm initial, final = 0.576608 1.67282e-11 Force max component initial, final = 0.511923 1.31779e-11 Final line search alpha, max atom move = 1 1.31779e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2369 | 1.2369 | 1.2369 | 0.0 | 90.01 Neigh | 0.022708 | 0.022708 | 0.022708 | 0.0 | 1.65 Comm | 0.028134 | 0.028134 | 0.028134 | 0.0 | 2.05 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.05 Other | | 0.08555 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 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 : 1318935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318935 -507.84608 -507.84608 32.664914 -487.36139 68.917406 516.43873 -507.84608 0 1319000 -507.84715 -507.84715 17.32531 13.444905 18.132144 20.398881 -507.84715 0 1319100 -507.84717 -507.84717 -5.1662195 -8.2685587 -6.9001042 -0.32999578 -507.84717 0 1319200 -507.84717 -507.84717 1.6907775 1.4307124 -0.46783144 4.1094515 -507.84717 0 1319300 -507.84717 -507.84717 -0.011666868 0.01782575 -0.87701989 0.82419353 -507.84717 0 1319400 -507.84717 -507.84717 0.0033483184 0.018833035 0.017164014 -0.025952094 -507.84717 0 1319500 -507.84717 -507.84717 -0.025370255 -0.027675577 -0.0086136651 -0.039821522 -507.84717 0 1319600 -507.84717 -507.84717 -0.00033147854 -0.00046664215 -0.00052783096 3.7495704e-08 -507.84717 0 1319700 -507.84717 -507.84717 -5.3703426e-08 5.0236475e-07 -1.8987861e-08 -6.4448716e-07 -507.84717 0 1319800 -507.84717 -507.84717 9.6560948e-09 -3.0123381e-08 5.6682509e-08 2.4091562e-09 -507.84717 0 1319849 -507.84717 -507.84717 -8.6038785e-10 -3.3779393e-09 -2.7145395e-09 3.5113153e-09 -507.84717 0 Loop time of 1.97721 on 1 procs for 914 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 = -507.846076086 -507.847171256 -507.847171256 Force two-norm initial, final = 0.579563 5.37376e-12 Force max component initial, final = 0.407597 2.77095e-12 Final line search alpha, max atom move = 1 2.77095e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7544 | 1.7544 | 1.7544 | 0.0 | 88.73 Neigh | 0.062114 | 0.062114 | 0.062114 | 0.0 | 3.14 Comm | 0.04133 | 0.04133 | 0.04133 | 0.0 | 2.09 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.05 Other | | 0.1181 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 1319849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319849 -507.76337 -507.76337 173.28445 -282.59412 87.648742 714.79873 -507.76337 0 1319900 -507.76536 -507.76536 5.5231832 2.9330761 3.0791877 10.557286 -507.76536 0 1320000 -507.76539 -507.76539 -0.18015999 0.88419806 0.95252129 -2.3771993 -507.76539 0 1320100 -507.7654 -507.7654 -0.044475906 -0.045056534 -0.025821712 -0.062549473 -507.7654 0 1320200 -507.7654 -507.7654 -0.0031308508 -0.0043931027 -0.0044232327 -0.00057621705 -507.7654 0 1320300 -507.7654 -507.7654 -8.8118536e-06 -9.0873468e-06 -8.4536213e-06 -8.8945926e-06 -507.7654 0 1320336 -507.7654 -507.7654 2.8519559e-09 -1.9482755e-08 -3.8060785e-09 3.1844701e-08 -507.7654 0 Loop time of 1.05327 on 1 procs for 487 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 = -507.763367938 -507.765395175 -507.765395175 Force two-norm initial, final = 0.638149 5.09668e-11 Force max component initial, final = 0.564198 2.51339e-11 Final line search alpha, max atom move = 1 2.51339e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93282 | 0.93282 | 0.93282 | 0.0 | 88.56 Neigh | 0.032984 | 0.032984 | 0.032984 | 0.0 | 3.13 Comm | 0.023312 | 0.023312 | 0.023312 | 0.0 | 2.21 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.05 Other | | 0.06347 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 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 : 1320336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320336 -507.69115 -507.69115 189.03188 -188.95226 81.537748 674.51017 -507.69115 0 1320400 -507.69287 -507.69287 8.9101421 5.563986 13.486677 7.6797628 -507.69287 0 1320500 -507.69291 -507.69291 -1.0528429 -1.4990372 2.0722647 -3.7317561 -507.69291 0 1320600 -507.69291 -507.69291 1.9346305 3.1590052 2.4204872 0.22439922 -507.69291 0 1320700 -507.69291 -507.69291 0.0037805903 -0.13938228 0.12564054 0.025083508 -507.69291 0 1320800 -507.69291 -507.69291 3.7770128e-05 4.0823881e-05 3.6277637e-05 3.6208867e-05 -507.69291 0 1320900 -507.69291 -507.69291 1.3688113e-08 -1.4414642e-09 2.2088737e-08 2.0417066e-08 -507.69291 0 1320972 -507.69291 -507.69291 -4.2804957e-09 8.0861692e-09 -1.1655798e-08 -9.2718585e-09 -507.69291 0 Loop time of 1.35956 on 1 procs for 636 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 = -507.691146028 -507.692912459 -507.692912459 Force two-norm initial, final = 0.582024 1.43924e-11 Force max component initial, final = 0.532507 9.20359e-12 Final line search alpha, max atom move = 1 9.20359e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2062 | 1.2062 | 1.2062 | 0.0 | 88.72 Neigh | 0.042459 | 0.042459 | 0.042459 | 0.0 | 3.12 Comm | 0.028499 | 0.028499 | 0.028499 | 0.0 | 2.10 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.05 Other | | 0.08155 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320972 -507.63249 -507.63249 196.26293 -61.545916 75.729949 574.60476 -507.63249 0 1321000 -507.63363 -507.63363 -18.488249 -19.018131 -22.121916 -14.324701 -507.63363 0 1321100 -507.63373 -507.63373 -8.1985835 -12.598102 -4.3681057 -7.6295422 -507.63373 0 1321200 -507.63373 -507.63373 -0.0010631631 0.018629087 -0.026346294 0.0045277178 -507.63373 0 1321300 -507.63373 -507.63373 -0.00033130065 -0.00040155685 -0.00027963759 -0.0003127075 -507.63373 0 1321400 -507.63373 -507.63373 -5.823616e-08 -5.4181251e-08 -5.9254471e-08 -6.1272757e-08 -507.63373 0 1321500 -507.63373 -507.63373 -3.194523e-08 -6.6741835e-09 -4.8988484e-08 -4.0173023e-08 -507.63373 0 1321600 -507.63373 -507.63373 7.8637251e-09 6.150227e-09 5.9217749e-09 1.1519173e-08 -507.63373 0 1321607 -507.63373 -507.63373 1.4233126e-09 2.7388949e-09 1.3085526e-09 2.2249016e-10 -507.63373 0 Loop time of 1.32612 on 1 procs for 635 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 = -507.632493591 -507.633731844 -507.633731844 Force two-norm initial, final = 0.480358 2.92768e-12 Force max component initial, final = 0.453736 2.16328e-12 Final line search alpha, max atom move = 1 2.16328e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1801 | 1.1801 | 1.1801 | 0.0 | 88.99 Neigh | 0.037466 | 0.037466 | 0.037466 | 0.0 | 2.83 Comm | 0.027676 | 0.027676 | 0.027676 | 0.0 | 2.09 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.05 Other | | 0.07996 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 1321607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321607 -507.59048 -507.59048 178.71049 38.230958 60.54931 437.35119 -507.59048 0 1321700 -507.59114 -507.59114 18.816315 -6.7100625 38.877485 24.281523 -507.59114 0 1321800 -507.59115 -507.59115 1.1036501 0.92466799 1.5136346 0.8726477 -507.59115 0 1321900 -507.59115 -507.59115 0.15254451 0.091092332 0.1603241 0.20621709 -507.59115 0 1322000 -507.59115 -507.59115 0.011289262 0.0087956775 0.016092063 0.0089800442 -507.59115 0 1322100 -507.59115 -507.59115 3.473601e-06 5.258569e-06 2.3041416e-06 2.8580924e-06 -507.59115 0 1322188 -507.59115 -507.59115 8.9301594e-09 -8.1478077e-08 8.6987479e-08 2.1281076e-08 -507.59115 0 Loop time of 1.22942 on 1 procs for 581 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 = -507.590475466 -507.591149007 -507.591149007 Force two-norm initial, final = 0.363164 1.26241e-10 Force max component initial, final = 0.345432 6.87181e-11 Final line search alpha, max atom move = 1 6.87181e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.096 | 1.096 | 1.096 | 0.0 | 89.15 Neigh | 0.03298 | 0.03298 | 0.03298 | 0.0 | 2.68 Comm | 0.025599 | 0.025599 | 0.025599 | 0.0 | 2.08 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.05 Other | | 0.07409 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322188 -507.56601 -507.56601 102.76883 28.596785 32.287977 247.42174 -507.56601 0 1322200 -507.56614 -507.56614 38.829754 51.801906 79.066583 -14.379226 -507.56614 0 1322300 -507.56619 -507.56619 -1.6918141 -3.6465083 -0.96787962 -0.46105451 -507.56619 0 1322400 -507.56619 -507.56619 -1.7307537 -2.2776532 1.0151966 -3.9298046 -507.56619 0 1322500 -507.56619 -507.56619 -0.63310334 -1.4130119 -0.27758384 -0.2087143 -507.56619 0 1322600 -507.56619 -507.56619 -0.0045324544 0.068403637 -0.049010386 -0.032990614 -507.56619 0 1322700 -507.56619 -507.56619 -2.3976638e-05 -0.00084952924 0.00047502116 0.00030257816 -507.56619 0 1322800 -507.56619 -507.56619 -1.4355214e-05 -1.9207367e-05 5.903079e-05 -8.2889064e-05 -507.56619 0 1322900 -507.56619 -507.56619 7.6902049e-09 4.2626569e-09 9.2369852e-09 9.5709725e-09 -507.56619 0 1323000 -507.56619 -507.56619 -1.7545691e-08 -1.3579554e-08 -7.0850304e-08 3.1792783e-08 -507.56619 0 1323042 -507.56619 -507.56619 -5.3857016e-09 -1.9037867e-08 5.2739211e-10 2.3533706e-09 -507.56619 0 Loop time of 1.80443 on 1 procs for 854 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.566007351 -507.566193904 -507.566193904 Force two-norm initial, final = 0.203753 1.63679e-11 Force max component initial, final = 0.195459 1.50411e-11 Final line search alpha, max atom move = 1 1.50411e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6279 | 1.6279 | 1.6279 | 0.0 | 90.22 Neigh | 0.026906 | 0.026906 | 0.026906 | 0.0 | 1.49 Comm | 0.036841 | 0.036841 | 0.036841 | 0.0 | 2.04 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.05 Other | | 0.1116 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1323042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323042 -507.55851 -507.55851 8.4821581 -2.8343277 -4.9081844 33.188986 -507.55851 0 1323100 -507.55853 -507.55853 2.899523 -2.1343697 1.5170017 9.3159371 -507.55853 0 1323200 -507.55853 -507.55853 -3.1954711 -2.459177 -2.5034749 -4.6237616 -507.55853 0 1323300 -507.55853 -507.55853 2.3198208 2.797729 2.6630657 1.4986676 -507.55853 0 1323400 -507.55853 -507.55853 1.9005891 2.0717349 2.0744841 1.5555483 -507.55853 0 1323500 -507.55853 -507.55853 -0.00091027974 -0.0021487596 -0.0036294089 0.0030473292 -507.55853 0 1323600 -507.55853 -507.55853 -2.2416683e-06 -1.717975e-05 1.4910432e-05 -4.4556878e-06 -507.55853 0 1323610 -507.55853 -507.55853 -1.5163861e-05 -2.3325646e-06 -2.0373449e-05 -2.2785568e-05 -507.55853 0 Loop time of 1.18198 on 1 procs for 568 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 = -507.558508102 -507.558531521 -507.558531521 Force two-norm initial, final = 0.0335207 2.54921e-08 Force max component initial, final = 0.0262218 1.80021e-08 Final line search alpha, max atom move = 1 1.80021e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0736 | 1.0736 | 1.0736 | 0.0 | 90.83 Neigh | 0.011579 | 0.011579 | 0.011579 | 0.0 | 0.98 Comm | 0.023849 | 0.023849 | 0.023849 | 0.0 | 2.02 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.05 Other | | 0.07216 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323610 -507.56891 -507.56891 -89.604363 -36.437986 -46.240236 -186.13487 -507.56891 0 1323700 -507.56918 -507.56918 2.9649595 7.4629347 1.7199302 -0.28798638 -507.56918 0 1323800 -507.56918 -507.56918 0.14433308 0.92171176 -0.72362528 0.23491277 -507.56918 0 1323900 -507.56918 -507.56918 -0.19717371 -0.61469881 -0.13971731 0.16289497 -507.56918 0 1324000 -507.56918 -507.56918 0.0059044165 0.033040902 -0.048190984 0.032863332 -507.56918 0 1324100 -507.56918 -507.56918 0.00029147427 0.00012149585 0.00033236568 0.00042056129 -507.56918 0 1324200 -507.56918 -507.56918 0.00022131936 0.00042884503 0.00030499354 -6.9880498e-05 -507.56918 0 1324300 -507.56918 -507.56918 -4.3958393e-09 -4.1641167e-08 6.0476085e-08 -3.2022436e-08 -507.56918 0 1324400 -507.56918 -507.56918 -2.0159418e-08 1.1722254e-08 -9.6927487e-08 2.472698e-08 -507.56918 0 1324455 -507.56918 -507.56918 3.8525086e-09 9.6492456e-10 5.9432162e-09 4.649385e-09 -507.56918 0 Loop time of 1.75994 on 1 procs for 845 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 = -507.568910854 -507.569176414 -507.569176414 Force two-norm initial, final = 0.168499 6.51794e-12 Force max component initial, final = 0.147061 4.69511e-12 Final line search alpha, max atom move = 1 4.69511e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5998 | 1.5998 | 1.5998 | 0.0 | 90.90 Neigh | 0.012215 | 0.012215 | 0.012215 | 0.0 | 0.69 Comm | 0.035772 | 0.035772 | 0.035772 | 0.0 | 2.03 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.06 Other | | 0.111 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324455 -507.59833 -507.59833 -140.74949 22.6905 -81.428823 -363.51016 -507.59833 0 1324500 -507.59906 -507.59906 -53.146528 -21.166255 -161.49143 23.2181 -507.59906 0 1324600 -507.59911 -507.59911 -0.085446215 -0.89230197 5.2752964 -4.6393331 -507.59911 0 1324700 -507.59911 -507.59911 0.033690603 -0.078719004 -0.13427852 0.31406933 -507.59911 0 1324800 -507.59911 -507.59911 -0.0015879339 -0.0019713125 -0.0020078297 -0.00078465952 -507.59911 0 1324900 -507.59911 -507.59911 5.5874632e-09 2.0099099e-08 1.8563e-08 -2.1899709e-08 -507.59911 0 1325000 -507.59911 -507.59911 5.6824944e-09 -1.116021e-09 7.8519188e-09 1.0311585e-08 -507.59911 0 1325100 -507.59911 -507.59911 -4.1550766e-10 -1.0994873e-08 1.6071558e-09 8.1411946e-09 -507.59911 0 1325121 -507.59911 -507.59911 -7.7015558e-10 4.4367804e-09 -7.0454818e-10 -6.042699e-09 -507.59911 0 Loop time of 1.43292 on 1 procs for 666 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 = -507.598325333 -507.599107935 -507.599107935 Force two-norm initial, final = 0.31537 6.16549e-12 Force max component initial, final = 0.287167 4.77343e-12 Final line search alpha, max atom move = 1 4.77343e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2614 | 1.2614 | 1.2614 | 0.0 | 88.03 Neigh | 0.051818 | 0.051818 | 0.051818 | 0.0 | 3.62 Comm | 0.030982 | 0.030982 | 0.030982 | 0.0 | 2.16 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.06 Other | | 0.08775 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 1325121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325121 -507.64577 -507.64577 -142.27891 163.16481 -103.2624 -486.73914 -507.64577 0 1325200 -507.64711 -507.64711 -2.1946476 -6.7277793 11.547823 -11.403987 -507.64711 0 1325300 -507.64712 -507.64712 0.26897743 1.8307519 -1.2521229 0.22830329 -507.64712 0 1325400 -507.64712 -507.64712 -1.9631803 -0.3287237 -2.4117819 -3.1490354 -507.64712 0 1325500 -507.64712 -507.64712 -0.52006798 -0.78630822 -1.0994383 0.32554261 -507.64712 0 1325600 -507.64712 -507.64712 0.0045265613 -0.012880465 -0.0028466369 0.029306786 -507.64712 0 1325700 -507.64712 -507.64712 3.1560587e-05 4.1793726e-05 -2.2901485e-05 7.5789519e-05 -507.64712 0 1325800 -507.64712 -507.64712 3.1231043e-07 5.1681376e-07 3.6513797e-07 5.4979549e-08 -507.64712 0 1325900 -507.64712 -507.64712 -5.6280793e-08 -6.2819299e-08 -7.5136772e-08 -3.0886309e-08 -507.64712 0 1325965 -507.64712 -507.64712 6.6078136e-10 2.8328872e-09 -3.5890332e-09 2.7384901e-09 -507.64712 0 Loop time of 1.77797 on 1 procs for 844 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 = -507.645766996 -507.647122292 -507.647122292 Force two-norm initial, final = 0.43848 4.65638e-12 Force max component initial, final = 0.384441 2.83423e-12 Final line search alpha, max atom move = 1 2.83423e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6025 | 1.6025 | 1.6025 | 0.0 | 90.13 Neigh | 0.02594 | 0.02594 | 0.02594 | 0.0 | 1.46 Comm | 0.03787 | 0.03787 | 0.03787 | 0.0 | 2.13 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.05 Other | | 0.1105 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325965 -507.70888 -507.70888 -141.52947 277.37104 -120.55606 -581.4034 -507.70888 0 1326000 -507.71062 -507.71062 24.098614 7.7046485 31.012894 33.578298 -507.71062 0 1326100 -507.71078 -507.71078 -0.29640893 33.13162 -8.9200053 -25.100841 -507.71078 0 1326200 -507.71079 -507.71079 4.2464332 7.2005582 11.269753 -5.7310117 -507.71079 0 1326300 -507.71079 -507.71079 1.8519951 0.75739058 -0.63327772 5.4318723 -507.71079 0 1326400 -507.71079 -507.71079 -0.044258839 -0.37599905 0.095199613 0.14802292 -507.71079 0 1326500 -507.71079 -507.71079 -0.0086806784 -0.012934975 -0.0072837667 -0.0058232931 -507.71079 0 1326600 -507.71079 -507.71079 -7.5820334e-06 -5.2306199e-05 2.8834734e-06 2.6676625e-05 -507.71079 0 1326700 -507.71079 -507.71079 -6.9281246e-06 -4.8175912e-06 -5.6501459e-06 -1.0316637e-05 -507.71079 0 1326800 -507.71079 -507.71079 -1.849265e-08 -1.1906929e-09 -3.2187767e-08 -2.2099491e-08 -507.71079 0 1326853 -507.71079 -507.71079 -1.2039546e-08 -2.7341051e-09 -2.2601709e-08 -1.0782823e-08 -507.71079 0 Loop time of 1.92889 on 1 procs for 888 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 = -507.708884581 -507.710792724 -507.710792724 Force two-norm initial, final = 0.545499 2.04867e-11 Force max component initial, final = 0.459103 1.78443e-11 Final line search alpha, max atom move = 1 1.78443e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6575 | 1.6575 | 1.6575 | 0.0 | 85.93 Neigh | 0.11276 | 0.11276 | 0.11276 | 0.0 | 5.85 Comm | 0.042921 | 0.042921 | 0.042921 | 0.0 | 2.23 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.05 Other | | 0.1145 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 132 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326853 -507.78374 -507.78374 -78.390853 428.09147 -124.00827 -539.25575 -507.78374 0 1326900 -507.78524 -507.78524 -4.2512836 15.392263 -22.571872 -5.5742414 -507.78524 0 1327000 -507.78529 -507.78529 0.12104199 -0.1787043 2.1911545 -1.6493243 -507.78529 0 1327100 -507.78529 -507.78529 0.017421395 0.020536343 0.015558875 0.016168966 -507.78529 0 1327200 -507.78529 -507.78529 9.412778e-05 1.4497333e-05 -8.4830925e-05 0.00035271693 -507.78529 0 1327300 -507.78529 -507.78529 1.2501307e-07 3.0273659e-07 1.1200944e-07 -3.9706816e-08 -507.78529 0 1327378 -507.78529 -507.78529 -5.7171936e-09 -1.0257311e-08 -7.3083799e-09 4.1410993e-10 -507.78529 0 Loop time of 1.08746 on 1 procs for 525 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.783741759 -507.785294925 -507.785294925 Force two-norm initial, final = 0.575003 1.08406e-11 Force max component initial, final = 0.425716 8.09479e-12 Final line search alpha, max atom move = 1 8.09479e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97187 | 0.97187 | 0.97187 | 0.0 | 89.37 Neigh | 0.024752 | 0.024752 | 0.024752 | 0.0 | 2.28 Comm | 0.023169 | 0.023169 | 0.023169 | 0.0 | 2.13 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.06 Other | | 0.06694 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1327378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327378 -507.85843 -507.85843 71.940076 647.23762 -93.1933 -338.2241 -507.85843 0 1327400 -507.85898 -507.85898 -21.602541 58.114167 -77.466491 -45.455297 -507.85898 0 1327500 -507.85905 -507.85905 0.75129387 1.8334886 -0.081114204 0.50150723 -507.85905 0 1327600 -507.85905 -507.85905 -0.0011985972 -0.015745552 0.024427649 -0.012277888 -507.85905 0 1327700 -507.85905 -507.85905 -0.0030503171 -0.0055637878 0.00063662841 -0.0042237919 -507.85905 0 1327800 -507.85905 -507.85905 -6.1177941e-06 -8.6706892e-06 -4.6087276e-06 -5.0739654e-06 -507.85905 0 1327870 -507.85905 -507.85905 -1.0378541e-08 -7.3803239e-08 1.2541942e-08 3.0125673e-08 -507.85905 0 Loop time of 1.01368 on 1 procs for 492 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 = -507.858427325 -507.859049086 -507.859049086 Force two-norm initial, final = 0.589216 8.39791e-11 Force max component initial, final = 0.510877 5.82366e-11 Final line search alpha, max atom move = 1 5.82366e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87893 | 0.87893 | 0.87893 | 0.0 | 86.71 Neigh | 0.051347 | 0.051347 | 0.051347 | 0.0 | 5.07 Comm | 0.022099 | 0.022099 | 0.022099 | 0.0 | 2.18 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.05 Other | | 0.06065 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 69 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 : 1327870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327870 -507.92238 -507.92238 138.45701 723.20894 -55.976705 -251.8612 -507.92238 0 1327900 -507.92272 -507.92272 -36.182198 -5.3032578 -26.598628 -76.644707 -507.92272 0 1328000 -507.92275 -507.92275 -1.2791598 -3.5356699 -1.6025101 1.3007006 -507.92275 0 1328100 -507.92275 -507.92275 0.41136096 0.86644967 0.052318642 0.31531457 -507.92275 0 1328200 -507.92275 -507.92275 0.25562092 0.61980679 1.1827218 -1.0356658 -507.92275 0 1328300 -507.92275 -507.92275 -0.0026909912 0.00546061 -0.061873484 0.0483399 -507.92275 0 1328400 -507.92275 -507.92275 3.3577589e-05 0.00015855431 -0.0014179381 0.0013601166 -507.92275 0 1328500 -507.92275 -507.92275 2.5899142e-06 2.5499812e-06 4.3106623e-06 9.0909919e-07 -507.92275 0 1328600 -507.92275 -507.92275 -3.6310405e-08 -3.4998497e-08 -3.3292508e-08 -4.064021e-08 -507.92275 0 1328668 -507.92275 -507.92275 -2.3234517e-08 -2.2129737e-08 -1.8416441e-08 -2.9157373e-08 -507.92275 0 Loop time of 1.64518 on 1 procs for 798 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 = -507.922384628 -507.922754295 -507.922754295 Force two-norm initial, final = 0.609695 4.17403e-11 Force max component initial, final = 0.570827 2.30181e-11 Final line search alpha, max atom move = 1 2.30181e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4629 | 1.4629 | 1.4629 | 0.0 | 88.92 Neigh | 0.045305 | 0.045305 | 0.045305 | 0.0 | 2.75 Comm | 0.035115 | 0.035115 | 0.035115 | 0.0 | 2.13 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.06 Other | | 0.1007 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 1328668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328668 -507.97275 -507.97275 140.81813 689.83209 -31.538493 -235.83922 -507.97275 0 1328700 -507.97308 -507.97308 -5.0077971 6.9194632 -13.258881 -8.6839739 -507.97308 0 1328800 -507.9731 -507.9731 -0.042170212 2.2623008 -0.92659343 -1.462218 -507.9731 0 1328900 -507.9731 -507.9731 -0.78422332 -0.41278691 -0.59228639 -1.3475967 -507.9731 0 1329000 -507.9731 -507.9731 0.078749862 -0.42401863 0.35531111 0.30495711 -507.9731 0 1329100 -507.9731 -507.9731 0.00010428062 0.0027886513 -0.0044686686 0.0019928592 -507.9731 0 1329200 -507.9731 -507.9731 7.2051602e-05 0.00013935671 -8.7636529e-05 0.00016443462 -507.9731 0 1329300 -507.9731 -507.9731 4.612176e-07 4.0304193e-07 6.1678051e-07 3.6383035e-07 -507.9731 0 1329329 -507.9731 -507.9731 -1.4663483e-08 -1.9417641e-08 -1.5568429e-08 -9.0043787e-09 -507.9731 0 Loop time of 1.3501 on 1 procs for 661 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 = -507.972754993 -507.973102677 -507.973102677 Force two-norm initial, final = 0.579424 5.87171e-11 Force max component initial, final = 0.544498 1.53227e-11 Final line search alpha, max atom move = 1 1.53227e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2085 | 1.2085 | 1.2085 | 0.0 | 89.51 Neigh | 0.02891 | 0.02891 | 0.02891 | 0.0 | 2.14 Comm | 0.02821 | 0.02821 | 0.02821 | 0.0 | 2.09 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.05 Other | | 0.08349 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329329 -508.00939 -508.00939 115.86988 586.74314 -25.259556 -213.87395 -508.00939 0 1329400 -508.00968 -508.00968 -13.224286 -23.453187 -12.779712 -3.4399581 -508.00968 0 1329500 -508.00969 -508.00969 2.306965 0.25289646 3.0408004 3.6271982 -508.00969 0 1329600 -508.00969 -508.00969 1.7299225 1.0619089 2.8658109 1.2620476 -508.00969 0 1329700 -508.00969 -508.00969 -0.77604163 -2.3624731 0.053954419 -0.019606227 -508.00969 0 1329800 -508.00969 -508.00969 -0.092123312 -0.43357076 -0.057050462 0.21425128 -508.00969 0 1329900 -508.00969 -508.00969 -0.00094023909 -0.0021631129 9.7430157e-05 -0.00075503455 -508.00969 0 1330000 -508.00969 -508.00969 -5.5752276e-05 -8.6716006e-05 -4.8526801e-05 -3.201402e-05 -508.00969 0 1330100 -508.00969 -508.00969 -1.4468877e-07 6.0767964e-07 2.9215175e-07 -1.3338977e-06 -508.00969 0 1330172 -508.00969 -508.00969 -1.0538788e-07 -1.9256516e-07 -1.0862174e-07 -1.4976731e-08 -508.00969 0 Loop time of 1.71841 on 1 procs for 843 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.00938536 -508.00968784 -508.00968784 Force two-norm initial, final = 0.496942 1.76945e-10 Force max component initial, final = 0.46314 1.51964e-10 Final line search alpha, max atom move = 1 1.51964e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5498 | 1.5498 | 1.5498 | 0.0 | 90.19 Neigh | 0.024681 | 0.024681 | 0.024681 | 0.0 | 1.44 Comm | 0.035523 | 0.035523 | 0.035523 | 0.0 | 2.07 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.06 Other | | 0.1073 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37150 ave 37150 max 37150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37150 Ave neighs/atom = 320.259 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330172 -508.03168 -508.03168 79.137297 409.75224 -36.07898 -136.26137 -508.03168 0 1330200 -508.0318 -508.0318 -5.1321088 -0.078426209 -5.9414202 -9.3764801 -508.0318 0 1330300 -508.03181 -508.03181 0.38682423 -1.7027222 2.3120368 0.55115807 -508.03181 0 1330400 -508.03181 -508.03181 0.18294218 0.47063707 -0.21619525 0.29438472 -508.03181 0 1330500 -508.03181 -508.03181 0.348205 0.59966921 0.046914577 0.39803123 -508.03181 0 1330600 -508.03181 -508.03181 0.03126629 -0.046392921 -0.16634178 0.30653357 -508.03181 0 1330700 -508.03181 -508.03181 0.0028060212 0.0028706047 0.0027663962 0.0027810626 -508.03181 0 1330800 -508.03181 -508.03181 7.1461065e-05 5.5821365e-05 0.00013400484 2.4556992e-05 -508.03181 0 1330900 -508.03181 -508.03181 3.8576982e-06 4.1603677e-06 4.0177316e-06 3.3949953e-06 -508.03181 0 1331000 -508.03181 -508.03181 1.564531e-08 -4.3050215e-09 3.3533352e-08 1.7707599e-08 -508.03181 0 1331018 -508.03181 -508.03181 -1.9815419e-09 9.5624481e-09 3.5415774e-09 -1.9048651e-08 -508.03181 0 Loop time of 1.72482 on 1 procs for 846 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.031677954 -508.031808289 -508.031808289 Force two-norm initial, final = 0.344137 2.05841e-11 Force max component initial, final = 0.323438 1.50377e-11 Final line search alpha, max atom move = 1 1.50377e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.56 | 1.56 | 1.56 | 0.0 | 90.45 Neigh | 0.018901 | 0.018901 | 0.018901 | 0.0 | 1.10 Comm | 0.035696 | 0.035696 | 0.035696 | 0.0 | 2.07 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.05 Other | | 0.1091 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37158 ave 37158 max 37158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37158 Ave neighs/atom = 320.328 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331018 -508.03755 -508.03755 52.146426 180.80708 -50.24581 25.878012 -508.03755 0 1331100 -508.03758 -508.03758 1.0895383 0.87581334 1.2158138 1.1769878 -508.03758 0 1331200 -508.03758 -508.03758 -0.11239895 -0.62481961 -0.63893448 0.92655724 -508.03758 0 1331300 -508.03758 -508.03758 1.146988 1.1914774 1.5714863 0.67800024 -508.03758 0 1331400 -508.03758 -508.03758 0.020027727 -0.068806577 0.24092684 -0.11203708 -508.03758 0 1331457 -508.03758 -508.03758 -0.0035909559 -0.0066804197 -0.0042671944 0.0001747465 -508.03758 0 Loop time of 0.895602 on 1 procs for 439 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 = -508.037552228 -508.037578429 -508.037578429 Force two-norm initial, final = 0.150642 8.49326e-06 Force max component initial, final = 0.142722 5.27305e-06 Final line search alpha, max atom move = 1 5.27305e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81894 | 0.81894 | 0.81894 | 0.0 | 91.44 Neigh | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.15 Comm | 0.018434 | 0.018434 | 0.018434 | 0.0 | 2.06 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.06 Other | | 0.05627 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37166 ave 37166 max 37166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37166 Ave neighs/atom = 320.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331457 -508.02545 -508.02545 65.022955 -9.690619 -42.045479 246.80496 -508.02545 0 1331500 -508.02576 -508.02576 -4.7777269 -6.5730161 -4.164697 -3.5954676 -508.02576 0 1331600 -508.02577 -508.02577 0.19493757 0.16087641 0.50277297 -0.07883667 -508.02577 0 1331700 -508.02577 -508.02577 -0.0026493894 -0.0083447683 -0.0098525228 0.010249123 -508.02577 0 1331800 -508.02577 -508.02577 -0.00299046 -0.0034898132 -0.0016919245 -0.0037896423 -508.02577 0 1331900 -508.02577 -508.02577 7.2166094e-08 -1.2783262e-06 -1.1942429e-06 2.6890674e-06 -508.02577 0 1332000 -508.02577 -508.02577 1.7510196e-10 1.4945335e-08 1.2628274e-08 -2.7048302e-08 -508.02577 0 1332037 -508.02577 -508.02577 6.4821002e-09 -2.0424685e-09 7.4107502e-09 1.4078019e-08 -508.02577 0 Loop time of 1.19986 on 1 procs for 580 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 = -508.025450335 -508.025772499 -508.025772499 Force two-norm initial, final = 0.210327 1.32548e-11 Force max component initial, final = 0.194825 1.11127e-11 Final line search alpha, max atom move = 1 1.11127e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0782 | 1.0782 | 1.0782 | 0.0 | 89.86 Neigh | 0.019307 | 0.019307 | 0.019307 | 0.0 | 1.61 Comm | 0.024894 | 0.024894 | 0.024894 | 0.0 | 2.07 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.05 Other | | 0.07667 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37182 ave 37182 max 37182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37182 Ave neighs/atom = 320.534 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332037 -507.99579 -507.99579 69.111122 -184.97234 -29.814092 422.1198 -507.99579 0 1332100 -507.9966 -507.9966 5.7936093 -15.865464 38.604175 -5.357884 -507.9966 0 1332200 -507.99662 -507.99662 -0.36217833 -0.38435497 0.0044729155 -0.70665292 -507.99662 0 1332300 -507.99662 -507.99662 -0.19211077 -0.083234633 -0.35192139 -0.14117627 -507.99662 0 1332400 -507.99662 -507.99662 8.5192223e-05 -0.0023312248 0.0020305302 0.00055627128 -507.99662 0 1332500 -507.99662 -507.99662 -2.1300984e-07 8.7560624e-06 -6.378418e-06 -3.016674e-06 -507.99662 0 1332600 -507.99662 -507.99662 -9.4440365e-09 -3.0029784e-08 7.7284206e-08 -7.5586531e-08 -507.99662 0 1332628 -507.99662 -507.99662 1.8164959e-08 2.1582584e-08 2.2731576e-08 1.0180716e-08 -507.99662 0 Loop time of 1.20774 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.995785211 -507.996621953 -507.996621953 Force two-norm initial, final = 0.382854 2.71481e-11 Force max component initial, final = 0.333244 1.79471e-11 Final line search alpha, max atom move = 1 1.79471e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.078 | 1.078 | 1.078 | 0.0 | 89.26 Neigh | 0.028525 | 0.028525 | 0.028525 | 0.0 | 2.36 Comm | 0.025296 | 0.025296 | 0.025296 | 0.0 | 2.09 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.06 Other | | 0.0751 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 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 : 1332628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332628 -507.94939 -507.94939 26.426011 -366.57168 -31.915624 477.76534 -507.94939 0 1332700 -507.9504 -507.9504 -2.8276307 -5.8223588 -0.082002854 -2.5785304 -507.9504 0 1332800 -507.95041 -507.95041 5.0973832 -0.59961576 10.517744 5.3740212 -507.95041 0 1332900 -507.95041 -507.95041 -0.014592487 -0.086174295 -0.011044852 0.053441685 -507.95041 0 1333000 -507.95041 -507.95041 0.26069062 0.2999264 0.21463163 0.26751382 -507.95041 0 1333100 -507.95041 -507.95041 -0.0001721991 -0.00016389852 -0.00017870304 -0.00017399575 -507.95041 0 1333200 -507.95041 -507.95041 -2.8090628e-07 4.4770123e-06 -3.2813754e-06 -2.0383557e-06 -507.95041 0 1333300 -507.95041 -507.95041 -1.81816e-08 -2.9173531e-07 1.39699e-07 9.7491514e-08 -507.95041 0 1333373 -507.95041 -507.95041 1.4488638e-09 -1.1797615e-08 -4.5799118e-09 2.0724118e-08 -507.95041 0 Loop time of 1.54847 on 1 procs for 745 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 = -507.949388347 -507.950414469 -507.950414469 Force two-norm initial, final = 0.494255 2.40805e-11 Force max component initial, final = 0.377216 1.63605e-11 Final line search alpha, max atom move = 1 1.63605e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3822 | 1.3822 | 1.3822 | 0.0 | 89.26 Neigh | 0.035558 | 0.035558 | 0.035558 | 0.0 | 2.30 Comm | 0.033208 | 0.033208 | 0.033208 | 0.0 | 2.14 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.06 Other | | 0.09646 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37230 ave 37230 max 37230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37230 Ave neighs/atom = 320.948 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333373 -507.88635 -507.88635 -47.713133 -534.85501 -49.931841 441.64745 -507.88635 0 1333400 -507.88715 -507.88715 -7.2962804 -21.234538 24.68815 -25.342453 -507.88715 0 1333500 -507.88724 -507.88724 1.8593238 1.8053163 0.64025241 3.1324026 -507.88724 0 1333600 -507.88724 -507.88724 1.3441406 0.96724694 1.8489121 1.2162629 -507.88724 0 1333700 -507.88724 -507.88724 -0.096684891 -0.15562104 -0.24135807 0.10692444 -507.88724 0 1333800 -507.88724 -507.88724 0.0010426798 0.0012870382 0.00092999115 0.00091101005 -507.88724 0 1333900 -507.88724 -507.88724 1.136305e-06 2.5031331e-06 9.6949899e-07 -6.3717003e-08 -507.88724 0 1334000 -507.88724 -507.88724 -2.6863361e-08 -6.0575436e-08 -1.0673316e-07 8.671851e-08 -507.88724 0 1334082 -507.88724 -507.88724 1.4368564e-09 -8.7602988e-09 1.3657061e-08 -5.8619348e-10 -507.88724 0 Loop time of 1.51499 on 1 procs for 709 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 = -507.886354443 -507.887241344 -507.887241344 Force two-norm initial, final = 0.563359 1.29832e-11 Force max component initial, final = 0.422327 1.07834e-11 Final line search alpha, max atom move = 1 1.07834e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3081 | 1.3081 | 1.3081 | 0.0 | 86.34 Neigh | 0.08049 | 0.08049 | 0.08049 | 0.0 | 5.31 Comm | 0.033753 | 0.033753 | 0.033753 | 0.0 | 2.23 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.05 Other | | 0.09165 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 1334082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334082 -507.80748 -507.80748 -103.33518 -656.227 -76.375662 422.59714 -507.80748 0 1334100 -507.80824 -507.80824 -0.5513449 -10.263068 -9.0230573 17.63209 -507.80824 0 1334200 -507.80832 -507.80832 -2.407136 -10.957139 -5.8730683 9.6087989 -507.80832 0 1334300 -507.80832 -507.80832 0.75658032 -0.73520727 -0.66839375 3.673342 -507.80832 0 1334400 -507.80832 -507.80832 1.7744414 2.1245827 2.3229461 0.8757953 -507.80832 0 1334500 -507.80832 -507.80832 0.37460794 0.4373936 -0.20064903 0.88707926 -507.80832 0 1334600 -507.80832 -507.80832 -0.00030245259 -0.0011245953 6.6898079e-06 0.00021054767 -507.80832 0 1334700 -507.80832 -507.80832 -4.3826197e-05 -5.7914829e-05 -3.6628681e-05 -3.6935082e-05 -507.80832 0 1334800 -507.80832 -507.80832 6.7028859e-08 -1.9416045e-06 6.6489746e-06 -4.5062836e-06 -507.80832 0 1334900 -507.80832 -507.80832 -1.7101691e-10 1.4312512e-09 -2.793052e-09 8.4875007e-10 -507.80832 0 1334942 -507.80832 -507.80832 -1.4675843e-08 -1.5087489e-08 -8.6090628e-09 -2.0330977e-08 -507.80832 0 Loop time of 1.81496 on 1 procs for 860 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.807476435 -507.808324389 -507.808324389 Force two-norm initial, final = 0.631403 2.36858e-11 Force max component initial, final = 0.518181 1.60509e-11 Final line search alpha, max atom move = 1 1.60509e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5774 | 1.5774 | 1.5774 | 0.0 | 86.91 Neigh | 0.0866 | 0.0866 | 0.0866 | 0.0 | 4.77 Comm | 0.039759 | 0.039759 | 0.039759 | 0.0 | 2.19 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.05 Other | | 0.1101 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 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 : 1334942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334942 -507.8674 -507.8674 -108.40131 -80.110728 207.05865 -452.15187 -507.8674 0 1335000 -507.86811 -507.86811 -20.961436 -21.705022 -28.703483 -12.475803 -507.86811 0 1335100 -507.86812 -507.86812 -0.71260941 -0.70879367 -0.877901 -0.55113355 -507.86812 0 1335200 -507.86812 -507.86812 0.045550196 -0.025898836 0.078738397 0.083811028 -507.86812 0 1335300 -507.86812 -507.86812 -0.03418195 0.10958225 0.0296678 -0.2417959 -507.86812 0 1335400 -507.86812 -507.86812 5.6268665e-05 0.00039012567 0.00041928088 -0.00064060056 -507.86812 0 1335500 -507.86812 -507.86812 7.4423496e-06 -1.5803851e-05 3.4192262e-05 3.9386381e-06 -507.86812 0 1335600 -507.86812 -507.86812 -2.1418005e-07 -1.8795743e-07 -2.7142538e-07 -1.8315734e-07 -507.86812 0 1335700 -507.86812 -507.86812 3.5045108e-09 1.5674251e-09 1.9686227e-08 -1.074012e-08 -507.86812 0 1335729 -507.86812 -507.86812 -1.3621368e-09 -8.5666409e-10 -1.0587684e-09 -2.170978e-09 -507.86812 0 Loop time of 1.6574 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 = -507.867397723 -507.868124256 -507.868124256 Force two-norm initial, final = 0.413251 2.57532e-12 Force max component initial, final = 0.357036 1.71437e-12 Final line search alpha, max atom move = 1 1.71437e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4776 | 1.4776 | 1.4776 | 0.0 | 89.15 Neigh | 0.040089 | 0.040089 | 0.040089 | 0.0 | 2.42 Comm | 0.034617 | 0.034617 | 0.034617 | 0.0 | 2.09 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.06 Other | | 0.104 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335729 -507.7845 -507.7845 -103.54322 -683.85978 -54.485282 427.7154 -507.7845 0 1335800 -507.78536 -507.78536 4.3082577 7.5251088 2.0386732 3.3609911 -507.78536 0 1335900 -507.78537 -507.78537 1.2862136 2.298085 -1.580092 3.1406478 -507.78537 0 1336000 -507.78537 -507.78537 0.6902382 1.1836232 1.3738007 -0.48670928 -507.78537 0 1336100 -507.78537 -507.78537 0.87517767 1.1840964 1.1204084 0.32102829 -507.78537 0 1336200 -507.78537 -507.78537 0.00059588048 0.00096173477 0.00086428133 -3.837466e-05 -507.78537 0 1336300 -507.78537 -507.78537 1.7673739e-06 6.8676204e-05 1.4079137e-05 -7.7453219e-05 -507.78537 0 1336373 -507.78537 -507.78537 -1.7975779e-08 8.5992299e-08 -7.2923666e-09 -1.3262727e-07 -507.78537 0 Loop time of 1.368 on 1 procs for 644 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 = -507.784502952 -507.785370474 -507.785370474 Force two-norm initial, final = 0.650039 1.32759e-10 Force max component initial, final = 0.539939 1.04695e-10 Final line search alpha, max atom move = 1 1.04695e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2215 | 1.2215 | 1.2215 | 0.0 | 89.29 Neigh | 0.030749 | 0.030749 | 0.030749 | 0.0 | 2.25 Comm | 0.029809 | 0.029809 | 0.029809 | 0.0 | 2.18 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.05 Other | | 0.08505 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 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 : 1336373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336373 -507.69538 -507.69538 23.576732 -546.7263 -25.112764 642.56926 -507.69538 0 1336400 -507.69708 -507.69708 61.099774 49.546687 -76.832319 210.58495 -507.69708 0 1336500 -507.69724 -507.69724 -2.0052852 2.1739371 -4.4969474 -3.6928452 -507.69724 0 1336600 -507.69724 -507.69724 1.7997691 1.70541 3.03759 0.65630736 -507.69724 0 1336700 -507.69724 -507.69724 -0.22856535 -1.7560607 0.87186451 0.19850015 -507.69724 0 1336800 -507.69724 -507.69724 0.092891679 -0.069703737 0.19704412 0.15133465 -507.69724 0 1336900 -507.69724 -507.69724 0.027160726 0.039435461 0.012441909 0.029604809 -507.69724 0 1337000 -507.69724 -507.69724 0.00088154015 -0.0048730924 0.0050057202 0.0025119926 -507.69724 0 1337100 -507.69724 -507.69724 6.2289461e-05 0.00048990185 -0.00035635011 5.3316638e-05 -507.69724 0 1337200 -507.69724 -507.69724 3.83028e-09 6.6535433e-09 3.0434806e-09 1.793816e-09 -507.69724 0 1337300 -507.69724 -507.69724 -2.4981341e-09 -3.7068293e-09 -5.8871038e-09 2.0995307e-09 -507.69724 0 1337308 -507.69724 -507.69724 -3.6307216e-09 -4.5311502e-09 -3.2132108e-09 -3.1478038e-09 -507.69724 0 Loop time of 1.89683 on 1 procs for 935 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 = -507.695376257 -507.697237531 -507.697237531 Force two-norm initial, final = 0.689829 5.23126e-12 Force max component initial, final = 0.507339 3.57879e-12 Final line search alpha, max atom move = 1 3.57879e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7086 | 1.7086 | 1.7086 | 0.0 | 90.08 Neigh | 0.03161 | 0.03161 | 0.03161 | 0.0 | 1.67 Comm | 0.038906 | 0.038906 | 0.038906 | 0.0 | 2.05 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.02 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.06 Other | | 0.1163 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 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 : 1337308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337308 -507.61168 -507.61168 99.315815 -429.81143 -12.334864 740.09374 -507.61168 0 1337400 -507.61405 -507.61405 1.200208 -5.9287 21.057714 -11.52839 -507.61405 0 1337500 -507.61405 -507.61405 -0.4954789 -1.0113507 3.4579456 -3.9330316 -507.61405 0 1337600 -507.61405 -507.61405 0.0063852988 0.50615318 -0.35514441 -0.13185287 -507.61405 0 1337700 -507.61405 -507.61405 -0.098353797 -0.2587857 -0.14341359 0.1071379 -507.61405 0 1337800 -507.61405 -507.61405 -3.4355991e-05 -3.452023e-05 -2.0791569e-06 -6.6468586e-05 -507.61405 0 1337900 -507.61405 -507.61405 -1.8959862e-07 8.4194498e-06 -1.1036157e-05 2.0479115e-06 -507.61405 0 1338000 -507.61405 -507.61405 -2.4610112e-08 3.3129647e-10 9.1374606e-09 -8.3299094e-08 -507.61405 0 1338100 -507.61405 -507.61405 -9.5378373e-10 -8.8313982e-10 -3.8863608e-09 1.9081495e-09 -507.61405 0 1338155 -507.61405 -507.61405 3.2613404e-09 6.3656581e-09 6.5159559e-09 -3.0975929e-09 -507.61405 0 Loop time of 1.73382 on 1 procs for 847 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 = -507.611675921 -507.614052754 -507.614052754 Force two-norm initial, final = 0.704911 7.82412e-12 Force max component initial, final = 0.584415 5.14604e-12 Final line search alpha, max atom move = 1 5.14604e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5573 | 1.5573 | 1.5573 | 0.0 | 89.82 Neigh | 0.03216 | 0.03216 | 0.03216 | 0.0 | 1.85 Comm | 0.036037 | 0.036037 | 0.036037 | 0.0 | 2.08 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0013435 | 0.0013435 | 0.0013435 | 0.0 | 0.08 Other | | 0.1067 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 1338155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338155 -507.53828 -507.53828 99.828438 -348.52201 -11.692062 659.69939 -507.53828 0 1338200 -507.54009 -507.54009 -23.588944 -16.152823 -55.483374 0.86936473 -507.54009 0 1338300 -507.54013 -507.54013 2.8304345 0.98462788 -0.063503504 7.5701791 -507.54013 0 1338400 -507.54013 -507.54013 -0.13995551 -0.45706219 -0.44101037 0.47820603 -507.54013 0 1338500 -507.54013 -507.54013 -0.14567561 -0.3359305 -0.48697786 0.38588155 -507.54013 0 1338600 -507.54013 -507.54013 -0.0028147939 0.018892218 0.0006038466 -0.027940446 -507.54013 0 1338700 -507.54013 -507.54013 -0.00045791052 -0.001733232 -0.00060841506 0.00096791546 -507.54013 0 1338800 -507.54013 -507.54013 -2.2850475e-05 -2.6765188e-05 -1.905856e-05 -2.2727678e-05 -507.54013 0 1338900 -507.54013 -507.54013 3.8179156e-07 -2.6591728e-06 3.881353e-06 -7.6805523e-08 -507.54013 0 1338989 -507.54013 -507.54013 -2.4823878e-08 -3.3136087e-08 6.6276686e-09 -4.7963216e-08 -507.54013 0 Loop time of 1.69696 on 1 procs for 834 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.538279956 -507.540130807 -507.540130807 Force two-norm initial, final = 0.614788 4.65226e-11 Force max component initial, final = 0.521037 3.78794e-11 Final line search alpha, max atom move = 1 3.78794e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5256 | 1.5256 | 1.5256 | 0.0 | 89.90 Neigh | 0.030119 | 0.030119 | 0.030119 | 0.0 | 1.77 Comm | 0.034867 | 0.034867 | 0.034867 | 0.0 | 2.05 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.06 Other | | 0.1051 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338989 -507.4772 -507.4772 121.46654 -196.67792 -2.7953018 563.87284 -507.4772 0 1339000 -507.47826 -507.47826 115.68833 142.64942 113.57207 90.843489 -507.47826 0 1339100 -507.47851 -507.47851 1.2388118 -1.5036853 4.1214918 1.0986289 -507.47851 0 1339200 -507.47851 -507.47851 -0.24515926 -2.2284467 3.193406 -1.700437 -507.47851 0 1339300 -507.47851 -507.47851 -0.88810115 -1.9154659 -1.6845652 0.93572765 -507.47851 0 1339400 -507.47851 -507.47851 0.051188622 -0.00052278155 0.066527297 0.087561352 -507.47851 0 1339500 -507.47851 -507.47851 -0.0048599203 -0.0039472549 0.028923914 -0.03955642 -507.47851 0 1339600 -507.47851 -507.47851 -0.0037599102 -0.0069603921 -0.0027127512 -0.0016065873 -507.47851 0 1339700 -507.47851 -507.47851 2.8514334e-05 2.6637758e-05 2.6662261e-05 3.2242982e-05 -507.47851 0 1339800 -507.47851 -507.47851 7.9884123e-09 3.701813e-08 7.4641324e-09 -2.0517026e-08 -507.47851 0 1339865 -507.47851 -507.47851 2.7900838e-10 2.7080472e-09 -7.2300166e-09 5.3589945e-09 -507.47851 0 Loop time of 1.83587 on 1 procs for 876 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 = -507.477204006 -507.478508125 -507.478508125 Force two-norm initial, final = 0.493487 8.398e-12 Force max component initial, final = 0.445441 5.71245e-12 Final line search alpha, max atom move = 1 5.71245e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6371 | 1.6371 | 1.6371 | 0.0 | 89.17 Neigh | 0.045303 | 0.045303 | 0.045303 | 0.0 | 2.47 Comm | 0.038716 | 0.038716 | 0.038716 | 0.0 | 2.11 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.06 Other | | 0.1135 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339865 -507.43157 -507.43157 134.78852 -40.842946 3.0339119 442.17458 -507.43157 0 1339900 -507.43229 -507.43229 4.6362403 6.134454 -1.907664 9.6819311 -507.43229 0 1340000 -507.43234 -507.43234 0.42269012 0.16973854 0.54746304 0.55086877 -507.43234 0 1340100 -507.43234 -507.43234 0.1499716 0.21967582 0.060894941 0.16934405 -507.43234 0 1340183 -507.43234 -507.43234 -0.15031522 -0.14251514 -0.045725416 -0.26270511 -507.43234 0 Loop time of 0.669968 on 1 procs for 318 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.431573793 -507.432340691 -507.432340691 Force two-norm initial, final = 0.367314 0.000288462 Force max component initial, final = 0.349374 0.000207576 Final line search alpha, max atom move = 1 0.000207576 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59406 | 0.59406 | 0.59406 | 0.0 | 88.67 Neigh | 0.020405 | 0.020405 | 0.020405 | 0.0 | 3.05 Comm | 0.014174 | 0.014174 | 0.014174 | 0.0 | 2.12 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.05 Other | | 0.04091 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37418 ave 37418 max 37418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37418 Ave neighs/atom = 322.569 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340183 -507.40293 -507.40293 107.84191 32.879439 4.8053499 285.84094 -507.40293 0 1340200 -507.40318 -507.40318 -4.1563212 -117.51659 111.65091 -6.6032755 -507.40318 0 1340300 -507.40322 -507.40322 1.3099038 -3.306517 4.2692231 2.9670053 -507.40322 0 1340400 -507.40323 -507.40323 -0.081379519 -0.0040283466 -0.099993607 -0.1401166 -507.40323 0 1340500 -507.40323 -507.40323 -0.024563215 0.068848137 0.0095856365 -0.15212342 -507.40323 0 1340600 -507.40323 -507.40323 0.00022284386 0.0010525896 0.0011092462 -0.0014933043 -507.40323 0 1340700 -507.40323 -507.40323 1.0829916e-06 1.3774776e-06 6.6496059e-07 1.2065366e-06 -507.40323 0 1340800 -507.40323 -507.40323 -3.7449857e-08 -2.9886953e-08 -4.9274681e-08 -3.3187939e-08 -507.40323 0 1340815 -507.40323 -507.40323 1.8575953e-08 1.7669405e-09 2.2329892e-08 3.1631027e-08 -507.40323 0 Loop time of 1.35712 on 1 procs for 632 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.402930345 -507.403225396 -507.403225396 Force two-norm initial, final = 0.236382 3.11515e-11 Force max component initial, final = 0.225894 2.49981e-11 Final line search alpha, max atom move = 1 2.49981e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2199 | 1.2199 | 1.2199 | 0.0 | 89.89 Neigh | 0.023118 | 0.023118 | 0.023118 | 0.0 | 1.70 Comm | 0.027905 | 0.027905 | 0.027905 | 0.0 | 2.06 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.05 Other | | 0.08529 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 1340815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340815 -507.39073 -507.39073 47.892398 29.160352 3.2986442 111.2182 -507.39073 0 1340900 -507.39077 -507.39077 -1.7417941 0.49291282 -2.2934025 -3.4248925 -507.39077 0 1341000 -507.39077 -507.39077 -0.0028521398 -0.013860926 0.022785324 -0.017480817 -507.39077 0 1341100 -507.39077 -507.39077 0.00046061605 0.00056342133 0.0002469609 0.00057146593 -507.39077 0 1341200 -507.39077 -507.39077 -2.4299385e-08 -2.1183246e-06 1.5819446e-06 4.634818e-07 -507.39077 0 1341300 -507.39077 -507.39077 2.2407144e-09 1.942329e-10 -6.9194804e-09 1.3447391e-08 -507.39077 0 1341352 -507.39077 -507.39077 -1.2042098e-08 -9.8819503e-09 -2.247554e-08 -3.7688027e-09 -507.39077 0 Loop time of 1.14151 on 1 procs for 537 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 = -507.390734158 -507.390768999 -507.390768999 Force two-norm initial, final = 0.0928812 2.01337e-11 Force max component initial, final = 0.0879052 1.77653e-11 Final line search alpha, max atom move = 1 1.77653e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0326 | 1.0326 | 1.0326 | 0.0 | 90.46 Neigh | 0.011846 | 0.011846 | 0.011846 | 0.0 | 1.04 Comm | 0.022804 | 0.022804 | 0.022804 | 0.0 | 2.00 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.06 Other | | 0.07351 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 1341352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341352 -507.39523 -507.39523 -15.107692 23.364195 -2.1562746 -66.530995 -507.39523 0 1341400 -507.3953 -507.3953 0.32193573 0.076157068 17.890332 -17.000682 -507.3953 0 1341500 -507.39531 -507.39531 -0.49341756 -0.39942576 -0.58090228 -0.49992464 -507.39531 0 1341600 -507.39531 -507.39531 0.21020504 0.27956027 0.029283313 0.32177153 -507.39531 0 1341700 -507.39531 -507.39531 0.031587729 0.097495241 0.046051701 -0.048783756 -507.39531 0 1341800 -507.39531 -507.39531 0.00066915583 0.00082419404 0.00048677335 0.00069650009 -507.39531 0 1341900 -507.39531 -507.39531 3.5075171e-06 4.2919375e-06 1.1206543e-05 -4.9759289e-06 -507.39531 0 1342000 -507.39531 -507.39531 3.305858e-09 5.0310068e-09 7.8256695e-09 -2.9391024e-09 -507.39531 0 1342017 -507.39531 -507.39531 -5.751068e-09 -8.9602302e-09 -8.4661976e-09 1.7322362e-10 -507.39531 0 Loop time of 1.37161 on 1 procs for 665 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 = -507.395229383 -507.39530561 -507.39530561 Force two-norm initial, final = 0.0684048 1.09828e-11 Force max component initial, final = 0.0525879 7.08213e-12 Final line search alpha, max atom move = 1 7.08213e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2427 | 1.2427 | 1.2427 | 0.0 | 90.60 Neigh | 0.015267 | 0.015267 | 0.015267 | 0.0 | 1.11 Comm | 0.028543 | 0.028543 | 0.028543 | 0.0 | 2.08 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.05 Other | | 0.0842 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342017 -507.41821 -507.41821 -67.374862 45.833369 -9.5889696 -238.36899 -507.41821 0 1342100 -507.41861 -507.41861 -6.0835053 -31.195028 3.8468115 9.0977009 -507.41861 0 1342200 -507.41862 -507.41862 1.3735881 -3.3483678 2.3954882 5.0736439 -507.41862 0 1342300 -507.41862 -507.41862 1.7380595 1.054444 -0.55105973 4.7107941 -507.41862 0 1342400 -507.41862 -507.41862 -0.42145879 -0.31877205 -0.72003211 -0.22557221 -507.41862 0 1342500 -507.41862 -507.41862 0.014114809 0.024684755 -0.16620732 0.18386699 -507.41862 0 1342600 -507.41862 -507.41862 0.0031936834 0.019232848 0.011126842 -0.02077864 -507.41862 0 1342700 -507.41862 -507.41862 0.00097276476 -1.1649929e-05 0.001207728 0.0017222162 -507.41862 0 1342800 -507.41862 -507.41862 1.0648193e-08 3.9742283e-07 2.5266143e-07 -6.1813968e-07 -507.41862 0 1342900 -507.41862 -507.41862 2.5038012e-09 6.9305237e-09 4.5991462e-09 -4.0182664e-09 -507.41862 0 1342904 -507.41862 -507.41862 5.1320982e-09 6.9004734e-09 7.0835719e-09 1.4122492e-09 -507.41862 0 Loop time of 1.88441 on 1 procs for 887 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.418211587 -507.418620901 -507.418620901 Force two-norm initial, final = 0.209792 9.50278e-12 Force max component initial, final = 0.188405 5.59816e-12 Final line search alpha, max atom move = 1 5.59816e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6889 | 1.6889 | 1.6889 | 0.0 | 89.63 Neigh | 0.037092 | 0.037092 | 0.037092 | 0.0 | 1.97 Comm | 0.03858 | 0.03858 | 0.03858 | 0.0 | 2.05 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.05 Other | | 0.1186 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 1342904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342904 -507.46014 -507.46014 -70.665356 170.6086 -12.786999 -369.81767 -507.46014 0 1343000 -507.46101 -507.46101 3.1752987 8.850006 13.537793 -12.861903 -507.46101 0 1343100 -507.46103 -507.46103 -0.64809741 2.6362792 -1.9321246 -2.6484468 -507.46103 0 1343200 -507.46103 -507.46103 0.47425155 0.80403205 0.1736589 0.44506371 -507.46103 0 1343300 -507.46103 -507.46103 0.030454236 0.17017074 -0.39507341 0.31626538 -507.46103 0 1343400 -507.46103 -507.46103 0.026193978 0.063855016 0.065251726 -0.050524807 -507.46103 0 1343500 -507.46103 -507.46103 -0.00078468996 -0.00047049613 -0.00063471931 -0.0012488544 -507.46103 0 1343600 -507.46103 -507.46103 -8.2337706e-05 -8.2191183e-05 -0.00023140661 6.6584674e-05 -507.46103 0 1343700 -507.46103 -507.46103 3.9852325e-09 8.2495553e-09 -4.2919423e-08 4.6625565e-08 -507.46103 0 1343800 -507.46103 -507.46103 5.6670963e-09 6.411802e-09 -1.8820812e-09 1.2471568e-08 -507.46103 0 1343853 -507.46103 -507.46103 -3.6548464e-09 -1.433407e-09 -3.2811995e-09 -6.2499327e-09 -507.46103 0 Loop time of 2.04061 on 1 procs for 949 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 = -507.460141072 -507.461025863 -507.461025863 Force two-norm initial, final = 0.344099 6.0228e-12 Force max component initial, final = 0.292262 4.9392e-12 Final line search alpha, max atom move = 1 4.9392e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8083 | 1.8083 | 1.8083 | 0.0 | 88.62 Neigh | 0.063688 | 0.063688 | 0.063688 | 0.0 | 3.12 Comm | 0.042735 | 0.042735 | 0.042735 | 0.0 | 2.09 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.06 Other | | 0.1245 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 1343853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343853 -507.5193 -507.5193 -50.476836 329.67054 -9.553428 -471.54762 -507.5193 0 1343900 -507.52064 -507.52064 -5.0891348 -23.002459 37.253144 -29.51809 -507.52064 0 1344000 -507.52071 -507.52071 -4.0304258 -5.8824305 -12.804122 6.5952752 -507.52071 0 1344100 -507.52071 -507.52071 0.15337539 -0.67533778 0.45578783 0.67967613 -507.52071 0 1344200 -507.52071 -507.52071 -0.24224753 -0.036169213 -0.48174427 -0.20882912 -507.52071 0 1344300 -507.52071 -507.52071 0.023435675 -0.051677278 -0.0025764814 0.12456078 -507.52071 0 1344329 -507.52071 -507.52071 -0.17296708 -0.25098249 -0.12663771 -0.14128105 -507.52071 0 Loop time of 1.05926 on 1 procs for 476 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 = -507.519301535 -507.52070862 -507.52070862 Force two-norm initial, final = 0.47913 0.000251766 Force max component initial, final = 0.372592 0.000198256 Final line search alpha, max atom move = 1 0.000198256 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91424 | 0.91424 | 0.91424 | 0.0 | 86.31 Neigh | 0.056827 | 0.056827 | 0.056827 | 0.0 | 5.36 Comm | 0.022878 | 0.022878 | 0.022878 | 0.0 | 2.16 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.05 Other | | 0.06462 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344329 -507.59318 -507.59318 -45.46148 441.87722 -6.9778905 -571.28377 -507.59318 0 1344400 -507.59513 -507.59513 -19.129678 -17.732595 0.69593992 -40.352377 -507.59513 0 1344500 -507.59517 -507.59517 -2.3035257 -0.83479968 0.73132501 -6.8071024 -507.59517 0 1344600 -507.59518 -507.59518 1.2858604 0.35714997 1.6934421 1.8069892 -507.59518 0 1344700 -507.59518 -507.59518 -0.05666523 -0.10818074 -0.12712885 0.065313901 -507.59518 0 1344800 -507.59518 -507.59518 0.044460234 0.042967028 0.10463696 -0.014223284 -507.59518 0 1344900 -507.59518 -507.59518 -0.0013089032 -0.0011032582 -0.0016344297 -0.0011890217 -507.59518 0 1345000 -507.59518 -507.59518 3.3375353e-05 -5.264807e-05 -0.00023935455 0.00039212867 -507.59518 0 1345100 -507.59518 -507.59518 -6.9512374e-07 -6.4923942e-07 -7.2074418e-07 -7.1538762e-07 -507.59518 0 1345200 -507.59518 -507.59518 3.3434206e-09 -3.7690757e-09 1.0966639e-08 2.8326985e-09 -507.59518 0 1345260 -507.59518 -507.59518 4.3516901e-09 6.6963726e-09 4.4839918e-09 1.874706e-09 -507.59518 0 Loop time of 1.99107 on 1 procs for 931 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.593175524 -507.595176106 -507.595176106 Force two-norm initial, final = 0.597644 6.86835e-12 Force max component initial, final = 0.45131 5.2882e-12 Final line search alpha, max atom move = 1 5.2882e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7577 | 1.7577 | 1.7577 | 0.0 | 88.28 Neigh | 0.070069 | 0.070069 | 0.070069 | 0.0 | 3.52 Comm | 0.042172 | 0.042172 | 0.042172 | 0.0 | 2.12 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.05 Other | | 0.1199 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345260 -507.67959 -507.67959 -53.886007 493.63857 -9.6174316 -645.67916 -507.67959 0 1345300 -507.68175 -507.68175 23.434268 -12.351707 52.943377 29.711134 -507.68175 0 1345400 -507.68187 -507.68187 0.47514333 1.4529779 6.8662516 -6.8937995 -507.68187 0 1345500 -507.68187 -507.68187 0.018320547 -0.098258709 -0.00097310237 0.15419345 -507.68187 0 1345600 -507.68187 -507.68187 0.024041516 0.019311779 0.032537014 0.020275755 -507.68187 0 1345700 -507.68187 -507.68187 1.8714912e-08 6.5018247e-06 -6.0165153e-06 -4.2916462e-07 -507.68187 0 1345800 -507.68187 -507.68187 1.7687533e-09 -3.3447312e-08 5.2294093e-08 -1.3540521e-08 -507.68187 0 1345819 -507.68187 -507.68187 2.7953131e-09 8.5337031e-09 -4.8643664e-09 4.7166027e-09 -507.68187 0 Loop time of 1.22324 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.679594612 -507.681869774 -507.681869774 Force two-norm initial, final = 0.669668 9.43082e-12 Force max component initial, final = 0.509972 6.73747e-12 Final line search alpha, max atom move = 1 6.73747e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0531 | 1.0531 | 1.0531 | 0.0 | 86.09 Neigh | 0.071687 | 0.071687 | 0.071687 | 0.0 | 5.86 Comm | 0.026901 | 0.026901 | 0.026901 | 0.0 | 2.20 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.05 Other | | 0.0708 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 1345819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345819 -507.77141 -507.77141 47.074877 636.94649 18.599279 -514.32114 -507.77141 0 1345900 -507.77269 -507.77269 0.63599597 0.99576769 3.1233083 -2.2110881 -507.77269 0 1346000 -507.7727 -507.7727 -1.3704962 -2.1536203 -1.6498229 -0.30804546 -507.7727 0 1346100 -507.7727 -507.7727 -0.31619561 -0.30660204 -0.29294826 -0.34903652 -507.7727 0 1346200 -507.7727 -507.7727 0.0053124354 0.021050463 -0.055986888 0.050873732 -507.7727 0 1346300 -507.7727 -507.7727 0.00023773685 0.00063435367 -0.00010626576 0.00018512265 -507.7727 0 1346400 -507.7727 -507.7727 0.00011100752 7.9250657e-05 0.00015685342 9.691847e-05 -507.7727 0 1346500 -507.7727 -507.7727 3.1945171e-07 1.9268657e-06 -1.6618183e-06 6.9330776e-07 -507.7727 0 1346600 -507.7727 -507.7727 1.7068069e-09 -7.5249114e-09 -3.0705537e-08 4.3350869e-08 -507.7727 0 1346700 -507.7727 -507.7727 1.570303e-09 5.7405865e-09 1.8287128e-09 -2.8583904e-09 -507.7727 0 1346701 -507.7727 -507.7727 -2.5573579e-09 -9.1457786e-10 -3.9176056e-09 -2.8398902e-09 -507.7727 0 Loop time of 1.86066 on 1 procs for 882 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 = -507.771413789 -507.772697051 -507.772697051 Force two-norm initial, final = 0.662322 4.44676e-12 Force max component initial, final = 0.50297 3.09357e-12 Final line search alpha, max atom move = 1 3.09357e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6705 | 1.6705 | 1.6705 | 0.0 | 89.78 Neigh | 0.036957 | 0.036957 | 0.036957 | 0.0 | 1.99 Comm | 0.038686 | 0.038686 | 0.038686 | 0.0 | 2.08 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.05 Other | | 0.1134 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346701 -507.8567 -507.8567 118.71187 701.43604 47.644202 -392.94464 -507.8567 0 1346800 -507.85744 -507.85744 -3.4191188 -5.7581092 -2.6982521 -1.800995 -507.85744 0 1346900 -507.85744 -507.85744 -1.9464474 -2.3617944 -2.7140462 -0.7635016 -507.85744 0 1347000 -507.85744 -507.85744 0.87941179 -0.89954483 1.6143867 1.9233935 -507.85744 0 1347100 -507.85744 -507.85744 -0.035370722 0.15714929 -0.14799578 -0.11526568 -507.85744 0 1347200 -507.85744 -507.85744 0.00010266634 -0.0010687334 0.00046300888 0.0009137236 -507.85744 0 1347300 -507.85744 -507.85744 7.5371826e-07 1.0609862e-06 2.0149138e-06 -8.1474516e-07 -507.85744 0 1347400 -507.85744 -507.85744 -8.7994381e-10 4.3284846e-09 -1.0937067e-09 -5.8746094e-09 -507.85744 0 1347454 -507.85744 -507.85744 9.9146764e-09 1.845311e-08 6.8228449e-09 4.4680745e-09 -507.85744 0 Loop time of 1.59151 on 1 procs for 753 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 = -507.856702448 -507.857439189 -507.857439189 Force two-norm initial, final = 0.644345 1.81958e-11 Force max component initial, final = 0.553849 1.45662e-11 Final line search alpha, max atom move = 1 1.45662e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4352 | 1.4352 | 1.4352 | 0.0 | 90.18 Neigh | 0.026594 | 0.026594 | 0.026594 | 0.0 | 1.67 Comm | 0.03217 | 0.03217 | 0.03217 | 0.0 | 2.02 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.05 Other | | 0.09656 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347454 -507.93008 -507.93008 101.18736 625.81379 50.549976 -372.80168 -507.93008 0 1347500 -507.93073 -507.93073 8.629537 15.638086 4.6442083 5.6063165 -507.93073 0 1347600 -507.93077 -507.93077 -2.0252499 -3.6354869 -3.1048793 0.66461659 -507.93077 0 1347700 -507.93077 -507.93077 -0.2718541 -0.1954168 -0.27458135 -0.34556416 -507.93077 0 1347800 -507.93077 -507.93077 -0.00021441299 -0.0030657492 -0.0012711348 0.003693645 -507.93077 0 1347900 -507.93077 -507.93077 -7.4874388e-07 -6.4277305e-07 -1.2190416e-06 -3.8441704e-07 -507.93077 0 1348000 -507.93077 -507.93077 1.1820105e-09 5.6832424e-09 -9.2903918e-09 7.1531809e-09 -507.93077 0 1348073 -507.93077 -507.93077 8.270289e-10 5.8164404e-09 -9.6068197e-10 -2.3746717e-09 -507.93077 0 Loop time of 1.31644 on 1 procs for 619 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 = -507.930080745 -507.930768417 -507.930768417 Force two-norm initial, final = 0.585024 5.4461e-12 Force max component initial, final = 0.494134 4.59133e-12 Final line search alpha, max atom move = 1 4.59133e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1752 | 1.1752 | 1.1752 | 0.0 | 89.27 Neigh | 0.034383 | 0.034383 | 0.034383 | 0.0 | 2.61 Comm | 0.027034 | 0.027034 | 0.027034 | 0.0 | 2.05 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.05 Other | | 0.07897 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37166 ave 37166 max 37166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37166 Ave neighs/atom = 320.397 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348073 -507.98983 -507.98983 31.83308 452.31835 41.235115 -398.05422 -507.98983 0 1348100 -507.99053 -507.99053 -1.7840856 -9.426898 13.784913 -9.7102722 -507.99053 0 1348200 -507.99059 -507.99059 -0.079931745 1.4168066 0.91902027 -2.5756221 -507.99059 0 1348300 -507.99059 -507.99059 -0.27134537 0.44495138 0.37529119 -1.6342787 -507.99059 0 1348400 -507.99059 -507.99059 0.073114104 0.52266797 0.5213939 -0.82471956 -507.99059 0 1348500 -507.99059 -507.99059 -0.76434751 -0.38670078 -0.9175605 -0.98878125 -507.99059 0 1348600 -507.99059 -507.99059 -0.18048781 -0.1678736 -0.1844537 -0.18913612 -507.99059 0 1348700 -507.99059 -507.99059 -0.0030872955 -0.0049412267 -0.018366296 0.014045636 -507.99059 0 1348800 -507.99059 -507.99059 9.5777076e-06 0.0001910059 -0.00015326524 -9.0075341e-06 -507.99059 0 1348900 -507.99059 -507.99059 1.1720923e-05 9.578146e-06 7.1308371e-06 1.8453787e-05 -507.99059 0 1349000 -507.99059 -507.99059 2.1325936e-08 1.3986044e-08 1.9004855e-08 3.0986908e-08 -507.99059 0 1349100 -507.99059 -507.99059 -4.4867836e-09 -7.3878336e-09 -6.4939207e-09 4.2140348e-10 -507.99059 0 1349138 -507.99059 -507.99059 3.7551779e-09 1.1390119e-08 1.0231455e-08 -1.035604e-08 -507.99059 0 Loop time of 2.25864 on 1 procs for 1065 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 = -507.989825426 -507.990593898 -507.990593898 Force two-norm initial, final = 0.488275 1.47589e-11 Force max component initial, final = 0.357139 8.99103e-12 Final line search alpha, max atom move = 1 8.99103e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0364 | 2.0364 | 2.0364 | 0.0 | 90.16 Neigh | 0.037524 | 0.037524 | 0.037524 | 0.0 | 1.66 Comm | 0.045827 | 0.045827 | 0.045827 | 0.0 | 2.03 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.05 Other | | 0.1374 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 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 : 1349138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349138 -508.03488 -508.03488 -24.601083 242.44284 46.708042 -362.95413 -508.03488 0 1349200 -508.03546 -508.03546 -3.0313749 -3.4162295 -24.468253 18.790358 -508.03546 0 1349300 -508.03549 -508.03549 8.807011 10.260283 10.805065 5.3556845 -508.03549 0 1349400 -508.03549 -508.03549 0.70008117 1.5353812 1.0958194 -0.53095709 -508.03549 0 1349500 -508.03549 -508.03549 0.67899507 0.1369062 1.4280653 0.47201371 -508.03549 0 1349600 -508.03549 -508.03549 -0.00011761518 0.0035690816 0.0046005325 -0.0085224596 -508.03549 0 1349700 -508.03549 -508.03549 0.0025365432 0.0032710391 0.0028777701 0.0014608204 -508.03549 0 1349800 -508.03549 -508.03549 2.999748e-05 3.1742284e-05 2.4623239e-05 3.3626916e-05 -508.03549 0 1349900 -508.03549 -508.03549 -2.9428024e-08 -2.079819e-06 3.7478675e-06 -1.7563326e-06 -508.03549 0 1349996 -508.03549 -508.03549 3.5245067e-08 2.7124865e-08 3.5824441e-08 4.2785894e-08 -508.03549 0 Loop time of 1.90181 on 1 procs for 858 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 = -508.034884341 -508.035491566 -508.035491566 Force two-norm initial, final = 0.358908 5.08929e-11 Force max component initial, final = 0.286562 3.37839e-11 Final line search alpha, max atom move = 1 3.37839e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6308 | 1.6308 | 1.6308 | 0.0 | 85.75 Neigh | 0.11746 | 0.11746 | 0.11746 | 0.0 | 6.18 Comm | 0.041732 | 0.041732 | 0.041732 | 0.0 | 2.19 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.05 Other | | 0.1106 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37198 Ave neighs/atom = 320.672 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349996 -508.0634 -508.0634 -28.183936 50.371235 69.957992 -204.88103 -508.0634 0 1350000 -508.06352 -508.06352 61.236962 64.119231 -53.774212 173.36587 -508.06352 0 1350100 -508.06359 -508.06359 -13.216535 -15.594431 -6.4908653 -17.564308 -508.06359 0 1350200 -508.06359 -508.06359 -1.3548984 -1.5370635 -3.8254295 1.2977979 -508.06359 0 1350300 -508.06359 -508.06359 -0.31513447 -0.26894792 -2.11094 1.4344845 -508.06359 0 1350400 -508.06359 -508.06359 1.8546977 2.2940868 1.8559508 1.4140556 -508.06359 0 1350500 -508.06359 -508.06359 0.063932226 0.075579242 0.036536544 0.079680891 -508.06359 0 1350600 -508.06359 -508.06359 8.0643098e-06 -2.0142802e-05 4.1295447e-05 3.0402838e-06 -508.06359 0 1350700 -508.06359 -508.06359 3.6227156e-07 -1.0287487e-05 9.1183472e-06 2.2559543e-06 -508.06359 0 1350800 -508.06359 -508.06359 -4.4683327e-09 -4.1971998e-09 -4.7321626e-09 -4.4756359e-09 -508.06359 0 1350811 -508.06359 -508.06359 8.0666439e-10 -4.3014474e-10 -7.0566861e-10 3.5558065e-09 -508.06359 0 Loop time of 1.76558 on 1 procs for 815 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 = -508.063396537 -508.063591649 -508.063591649 Force two-norm initial, final = 0.183332 4.18263e-12 Force max component initial, final = 0.161746 2.8073e-12 Final line search alpha, max atom move = 1 2.8073e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5557 | 1.5557 | 1.5557 | 0.0 | 88.12 Neigh | 0.06528 | 0.06528 | 0.06528 | 0.0 | 3.70 Comm | 0.036885 | 0.036885 | 0.036885 | 0.0 | 2.09 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.05 Other | | 0.1065 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37186 ave 37186 max 37186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37186 Ave neighs/atom = 320.569 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 : 1350811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350811 -508.07312 -508.07312 -2.2089975 -125.64942 91.360467 27.661964 -508.07312 0 1350900 -508.07314 -508.07314 -3.4739113 -4.7099714 -5.9868408 0.27507838 -508.07314 0 1351000 -508.07314 -508.07314 -1.5725657 -2.1520931 -3.4377012 0.87209704 -508.07314 0 1351100 -508.07314 -508.07314 -1.3737893 -2.2789452 0.8755961 -2.7180188 -508.07314 0 1351200 -508.07314 -508.07314 0.14621749 -0.21881435 0.16271403 0.4947528 -508.07314 0 1351300 -508.07314 -508.07314 -0.0056777628 -0.024045374 0.026862175 -0.019850089 -508.07314 0 1351315 -508.07314 -508.07314 -0.0134811 -0.016316526 -0.0085288583 -0.015597917 -508.07314 0 Loop time of 1.07193 on 1 procs for 504 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 = -508.073115406 -508.073143648 -508.073143648 Force two-norm initial, final = 0.12608 1.908e-05 Force max component initial, final = 0.0991907 1.28815e-05 Final line search alpha, max atom move = 1 1.28815e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9773 | 0.9773 | 0.9773 | 0.0 | 91.17 Neigh | 0.0058646 | 0.0058646 | 0.0058646 | 0.0 | 0.55 Comm | 0.021005 | 0.021005 | 0.021005 | 0.0 | 1.96 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.06 Other | | 0.06707 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 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 : 1351315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351315 -508.0635 -508.0635 -8.0241609 -326.86954 82.930373 219.86668 -508.0635 0 1351400 -508.06375 -508.06375 -4.6631974 -8.3958075 -6.5708205 0.97703598 -508.06375 0 1351500 -508.06375 -508.06375 -1.0623244 -1.6306524 -2.1178432 0.56152247 -508.06375 0 1351600 -508.06375 -508.06375 0.66238014 1.2293879 0.24690674 0.51084579 -508.06375 0 1351700 -508.06375 -508.06375 -0.42359915 -0.091668305 -1.4776308 0.29850169 -508.06375 0 1351800 -508.06375 -508.06375 0.0093314461 -0.1837279 0.32272275 -0.11100051 -508.06375 0 1351900 -508.06375 -508.06375 0.020361071 0.032929295 -0.00029418072 0.0284481 -508.06375 0 1351958 -508.06375 -508.06375 -0.0014126935 0.0011183616 -0.0012947204 -0.0040617218 -508.06375 0 Loop time of 1.35298 on 1 procs for 643 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 = -508.063503261 -508.063750084 -508.063750084 Force two-norm initial, final = 0.323711 5.12098e-06 Force max component initial, final = 0.25804 3.20619e-06 Final line search alpha, max atom move = 1 3.20619e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2211 | 1.2211 | 1.2211 | 0.0 | 90.25 Neigh | 0.022701 | 0.022701 | 0.022701 | 0.0 | 1.68 Comm | 0.028055 | 0.028055 | 0.028055 | 0.0 | 2.07 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.08 Other | | 0.07993 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 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 : 1351958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351958 -508.03577 -508.03577 -59.819596 -519.67082 38.793901 301.41813 -508.03577 0 1352000 -508.03619 -508.03619 -6.3949039 -9.9572384 -4.0360765 -5.1913967 -508.03619 0 1352100 -508.03621 -508.03621 -0.34719971 -0.58288949 -0.36456524 -0.094144388 -508.03621 0 1352200 -508.03621 -508.03621 0.17004614 0.094983839 0.22119479 0.1939598 -508.03621 0 1352300 -508.03621 -508.03621 0.0010786698 -0.0013839879 0.0061985946 -0.0015785972 -508.03621 0 1352400 -508.03621 -508.03621 -1.2042027e-08 -3.1378783e-06 -4.4702843e-06 7.5720366e-06 -508.03621 0 1352500 -508.03621 -508.03621 3.3839375e-09 4.1149291e-08 -5.0385749e-08 1.9388271e-08 -508.03621 0 1352563 -508.03621 -508.03621 7.4998279e-09 -4.134357e-09 3.0341828e-08 -3.7079869e-09 -508.03621 0 Loop time of 1.27676 on 1 procs for 605 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 = -508.035773381 -508.036209052 -508.036209052 Force two-norm initial, final = 0.482472 2.59496e-11 Force max component initial, final = 0.410253 2.39513e-11 Final line search alpha, max atom move = 1 2.39513e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.155 | 1.155 | 1.155 | 0.0 | 90.46 Neigh | 0.016455 | 0.016455 | 0.016455 | 0.0 | 1.29 Comm | 0.02611 | 0.02611 | 0.02611 | 0.0 | 2.05 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.05 Other | | 0.07837 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37286 ave 37286 max 37286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37286 Ave neighs/atom = 321.431 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352563 -507.99049 -507.99049 -117.94048 -648.50304 0.098152375 294.58345 -507.99049 0 1352600 -507.9909 -507.9909 -18.963232 -40.78552 4.9320393 -21.036217 -507.9909 0 1352700 -507.99092 -507.99092 9.3740112 11.446731 11.665896 5.0094059 -507.99092 0 1352800 -507.99092 -507.99092 -0.013234817 -0.010325391 -0.015417952 -0.013961108 -507.99092 0 1352900 -507.99092 -507.99092 -9.7340789e-06 7.7826198e-05 -0.00014802885 4.1000417e-05 -507.99092 0 1353000 -507.99092 -507.99092 8.7600943e-08 7.3083264e-08 1.7087607e-07 1.8843493e-08 -507.99092 0 1353100 -507.99092 -507.99092 -1.2564521e-09 6.2492992e-09 -5.9889071e-09 -4.0297484e-09 -507.99092 0 1353200 -507.99092 -507.99092 -7.2254925e-10 1.2317637e-08 -6.5528943e-09 -7.9323907e-09 -507.99092 0 1353300 -507.99092 -507.99092 -4.9148578e-09 -4.5448657e-09 -4.3010338e-09 -5.8986738e-09 -507.99092 0 1353306 -507.99092 -507.99092 -1.034505e-08 -1.2361301e-08 5.7171492e-09 -2.4390999e-08 -507.99092 0 Loop time of 1.59583 on 1 procs for 743 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 = -507.99049409 -507.990918369 -507.990918369 Force two-norm initial, final = 0.568273 2.26233e-11 Force max component initial, final = 0.511961 1.92519e-11 Final line search alpha, max atom move = 1 1.92519e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4389 | 1.4389 | 1.4389 | 0.0 | 90.17 Neigh | 0.025694 | 0.025694 | 0.025694 | 0.0 | 1.61 Comm | 0.031919 | 0.031919 | 0.031919 | 0.0 | 2.00 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.05 Other | | 0.09825 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353306 -507.92744 -507.92744 -142.33498 -703.59657 -9.8595168 286.45115 -507.92744 0 1353400 -507.92785 -507.92785 -0.65028568 -0.75809742 -1.8472502 0.65449056 -507.92785 0 1353500 -507.92785 -507.92785 -1.1386845 -0.74148882 -1.5210098 -1.1535549 -507.92785 0 1353600 -507.92785 -507.92785 -0.87815322 -0.4360438 -1.0074562 -1.1909597 -507.92785 0 1353700 -507.92785 -507.92785 0.0029801869 -0.019431097 -0.0011779418 0.0295496 -507.92785 0 1353800 -507.92785 -507.92785 0.0065105617 0.0071821065 0.004533299 0.0078162797 -507.92785 0 1353900 -507.92785 -507.92785 1.6321944e-06 -2.7391735e-08 6.0436598e-06 -1.1196848e-06 -507.92785 0 1354000 -507.92785 -507.92785 1.9546199e-08 1.2634266e-08 9.7420106e-08 -5.1415775e-08 -507.92785 0 1354100 -507.92785 -507.92785 -8.346107e-08 -5.2936939e-08 -7.5479554e-08 -1.2196672e-07 -507.92785 0 1354113 -507.92785 -507.92785 8.1745763e-09 3.3536261e-09 1.0767227e-08 1.0402876e-08 -507.92785 0 Loop time of 1.67528 on 1 procs for 807 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 = -507.927442361 -507.927850311 -507.927850311 Force two-norm initial, final = 0.605128 1.37749e-11 Force max component initial, final = 0.555434 8.49867e-12 Final line search alpha, max atom move = 1 8.49867e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5143 | 1.5143 | 1.5143 | 0.0 | 90.39 Neigh | 0.025311 | 0.025311 | 0.025311 | 0.0 | 1.51 Comm | 0.033739 | 0.033739 | 0.033739 | 0.0 | 2.01 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.06 Other | | 0.1008 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 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 : 1354113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354113 -507.84888 -507.84888 -85.647438 -649.68701 7.1220729 385.62263 -507.84888 0 1354200 -507.84955 -507.84955 -1.1228112 -2.1257727 -1.1313676 -0.1112934 -507.84955 0 1354300 -507.84955 -507.84955 -0.0030827389 0.0056751706 0.013387619 -0.028311006 -507.84955 0 1354400 -507.84955 -507.84955 -0.0044992807 -0.0066454059 -0.0048285932 -0.0020238428 -507.84955 0 1354500 -507.84955 -507.84955 -2.0210503e-08 3.0710883e-07 5.3217416e-06 -5.689482e-06 -507.84955 0 1354600 -507.84955 -507.84955 -3.2731192e-09 -1.3450788e-08 -1.4842531e-09 5.1156837e-09 -507.84955 0 1354665 -507.84955 -507.84955 -3.8481984e-10 -2.6833269e-09 7.9093439e-10 7.37933e-10 -507.84955 0 Loop time of 1.18131 on 1 procs for 552 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 = -507.848883235 -507.849554196 -507.849554196 Force two-norm initial, final = 0.60592 7.4003e-12 Force max component initial, final = 0.51285 2.11872e-12 Final line search alpha, max atom move = 1 2.11872e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0597 | 1.0597 | 1.0597 | 0.0 | 89.71 Neigh | 0.024458 | 0.024458 | 0.024458 | 0.0 | 2.07 Comm | 0.024038 | 0.024038 | 0.024038 | 0.0 | 2.03 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.05 Other | | 0.07236 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 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 : 1354665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354665 -507.76301 -507.76301 63.474247 -467.20422 38.971178 618.65578 -507.76301 0 1354700 -507.76454 -507.76454 -3.0083579 -29.728051 26.628504 -5.9255263 -507.76454 0 1354800 -507.76463 -507.76463 -2.5870834 -1.5592556 -7.8051165 1.6031218 -507.76463 0 1354900 -507.76463 -507.76463 0.1439657 -0.61673225 0.97215673 0.076472615 -507.76463 0 1355000 -507.76463 -507.76463 -0.0046132518 -0.06037861 0.043351009 0.0031878457 -507.76463 0 1355100 -507.76463 -507.76463 -0.00030172999 0.0002598139 0.00073757802 -0.0019025819 -507.76463 0 1355200 -507.76463 -507.76463 1.2415684e-06 -5.5126792e-06 6.7207562e-06 2.5166281e-06 -507.76463 0 1355300 -507.76463 -507.76463 1.7124149e-08 8.6574457e-08 -3.5627912e-08 4.2590202e-10 -507.76463 0 1355400 -507.76463 -507.76463 -5.6958071e-09 -5.6922357e-09 -4.3066907e-09 -7.088495e-09 -507.76463 0 1355417 -507.76463 -507.76463 -2.2557586e-09 4.5795407e-10 -5.4636649e-09 -1.761565e-09 -507.76463 0 Loop time of 1.57253 on 1 procs for 752 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 = -507.763006847 -507.764627949 -507.764627949 Force two-norm initial, final = 0.634942 7.89003e-12 Force max component initial, final = 0.488352 4.31313e-12 Final line search alpha, max atom move = 1 4.31313e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4157 | 1.4157 | 1.4157 | 0.0 | 90.03 Neigh | 0.02772 | 0.02772 | 0.02772 | 0.0 | 1.76 Comm | 0.03171 | 0.03171 | 0.03171 | 0.0 | 2.02 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.06 Other | | 0.09622 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355417 -507.6822 -507.6822 154.4792 -318.56182 51.121493 730.87794 -507.6822 0 1355500 -507.68437 -507.68437 -10.258969 -14.931721 -10.105487 -5.7396987 -507.68437 0 1355600 -507.68438 -507.68438 -0.36273166 -4.8060771 1.0609951 2.656887 -507.68438 0 1355700 -507.68438 -507.68438 -0.07751253 -0.074466552 -0.15895431 0.00088326919 -507.68438 0 1355800 -507.68438 -507.68438 0.012338899 0.029290756 0.011516893 -0.0037909508 -507.68438 0 1355900 -507.68438 -507.68438 -2.9048675e-07 3.9635332e-06 8.5392101e-07 -5.6889144e-06 -507.68438 0 1356000 -507.68438 -507.68438 -1.3067443e-07 1.1789388e-07 -3.9121281e-07 -1.1870436e-07 -507.68438 0 1356100 -507.68438 -507.68438 1.0635897e-08 1.0663865e-08 2.2474851e-08 -1.2310252e-09 -507.68438 0 1356200 -507.68438 -507.68438 1.2191621e-10 -1.1955952e-08 6.6226191e-09 5.6990814e-09 -507.68438 0 1356270 -507.68438 -507.68438 1.0718987e-08 1.3540541e-08 1.2931093e-08 5.6853286e-09 -507.68438 0 Loop time of 1.79454 on 1 procs for 853 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 = -507.682204519 -507.684377846 -507.684377846 Force two-norm initial, final = 0.658985 1.61913e-11 Force max component initial, final = 0.577013 1.06936e-11 Final line search alpha, max atom move = 1 1.06936e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.604 | 1.604 | 1.604 | 0.0 | 89.38 Neigh | 0.044002 | 0.044002 | 0.044002 | 0.0 | 2.45 Comm | 0.037544 | 0.037544 | 0.037544 | 0.0 | 2.09 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.05 Other | | 0.1078 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 1356270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356270 -507.61239 -507.61239 161.46344 -222.45811 49.313126 657.53529 -507.61239 0 1356300 -507.61399 -507.61399 2.8093083 -88.623605 81.417028 15.634501 -507.61399 0 1356400 -507.6141 -507.6141 0.60492867 -0.95627466 -1.8963132 4.6673739 -507.6141 0 1356500 -507.61411 -507.61411 0.026243245 0.039356458 -0.058552275 0.097925553 -507.61411 0 1356600 -507.61411 -507.61411 0.042254068 0.025123259 0.051829298 0.049809647 -507.61411 0 1356700 -507.61411 -507.61411 -0.00015520985 -0.00018271319 -0.00012941339 -0.00015350295 -507.61411 0 1356800 -507.61411 -507.61411 -9.7897698e-09 -2.3339258e-09 6.4269178e-08 -9.1304562e-08 -507.61411 0 1356816 -507.61411 -507.61411 -9.0880156e-08 -1.4592238e-07 -1.8331332e-07 5.6595231e-08 -507.61411 0 Loop time of 1.16031 on 1 procs for 546 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 = -507.612394851 -507.614105277 -507.614105277 Force two-norm initial, final = 0.574059 2.05859e-10 Force max component initial, final = 0.51922 1.44778e-10 Final line search alpha, max atom move = 1 1.44778e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0263 | 1.0263 | 1.0263 | 0.0 | 88.45 Neigh | 0.038533 | 0.038533 | 0.038533 | 0.0 | 3.32 Comm | 0.02448 | 0.02448 | 0.02448 | 0.0 | 2.11 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.05 Other | | 0.07022 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 1356816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356816 -507.55623 -507.55623 177.21876 -76.376203 49.779397 558.2531 -507.55623 0 1356900 -507.5574 -507.5574 0.14139872 -0.00028566524 2.2260643 -1.8015824 -507.5574 0 1357000 -507.55741 -507.55741 -1.1950297 1.4424114 1.2096147 -6.2371151 -507.55741 0 1357100 -507.55741 -507.55741 -0.20345657 -0.70320485 1.3945704 -1.3017352 -507.55741 0 1357200 -507.55741 -507.55741 -1.6205351 -2.2791582 -1.1687751 -1.413672 -507.55741 0 1357300 -507.55741 -507.55741 -0.26574498 -1.0454583 0.023887961 0.22433538 -507.55741 0 1357400 -507.55741 -507.55741 -0.35049641 -0.25396333 -0.42919428 -0.36833164 -507.55741 0 1357500 -507.55741 -507.55741 -0.064946552 -0.12849601 0.091058794 -0.15740244 -507.55741 0 1357600 -507.55741 -507.55741 0.00012493036 1.5980094e-05 0.00012485608 0.0002339549 -507.55741 0 1357700 -507.55741 -507.55741 2.2384803e-06 3.7757417e-06 8.2529133e-07 2.1144079e-06 -507.55741 0 1357800 -507.55741 -507.55741 1.7247624e-08 -8.177714e-09 3.4653116e-08 2.5267471e-08 -507.55741 0 1357822 -507.55741 -507.55741 1.5488761e-09 8.8678994e-09 7.3196883e-10 -4.9532399e-09 -507.55741 0 Loop time of 2.11677 on 1 procs for 1006 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.556233582 -507.557413456 -507.557413456 Force two-norm initial, final = 0.466419 1.03811e-11 Force max component initial, final = 0.440919 7.00567e-12 Final line search alpha, max atom move = 1 7.00567e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9147 | 1.9147 | 1.9147 | 0.0 | 90.46 Neigh | 0.027987 | 0.027987 | 0.027987 | 0.0 | 1.32 Comm | 0.04276 | 0.04276 | 0.04276 | 0.0 | 2.02 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.05 Other | | 0.1299 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 Neighbor list builds = 39 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 : 1357822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357822 -507.51669 -507.51669 164.76695 33.235254 41.389572 419.67602 -507.51669 0 1357900 -507.51731 -507.51731 -1.0007333 1.416171 3.1416506 -7.5600215 -507.51731 0 1358000 -507.51731 -507.51731 0.57258305 -0.64431032 -1.3344867 3.6965462 -507.51731 0 1358100 -507.51731 -507.51731 1.5663462 1.030026 2.7181161 0.95089651 -507.51731 0 1358200 -507.51731 -507.51731 1.3153192 0.22185498 2.1476527 1.5764499 -507.51731 0 1358300 -507.51731 -507.51731 0.0002244435 0.00086157519 0.0007229603 -0.00091120499 -507.51731 0 1358400 -507.51731 -507.51731 5.0137288e-07 -4.330068e-06 5.3685499e-06 4.6563675e-07 -507.51731 0 1358500 -507.51731 -507.51731 2.1931644e-08 1.2595782e-08 1.9284238e-08 3.3914913e-08 -507.51731 0 1358600 -507.51731 -507.51731 -1.6044733e-09 -7.4130172e-09 -2.145131e-09 4.7447285e-09 -507.51731 0 1358641 -507.51731 -507.51731 -3.1567125e-09 -1.4659552e-09 -3.7967558e-09 -4.2074265e-09 -507.51731 0 Loop time of 1.72572 on 1 procs for 819 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 = -507.516691291 -507.517314748 -507.517314748 Force two-norm initial, final = 0.34698 5.00192e-12 Force max component initial, final = 0.331543 3.32398e-12 Final line search alpha, max atom move = 1 3.32398e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5556 | 1.5556 | 1.5556 | 0.0 | 90.14 Neigh | 0.024937 | 0.024937 | 0.024937 | 0.0 | 1.45 Comm | 0.036098 | 0.036098 | 0.036098 | 0.0 | 2.09 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.05 Other | | 0.1079 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358641 -507.49435 -507.49435 93.800936 32.052479 21.950995 227.39933 -507.49435 0 1358700 -507.4945 -507.4945 -0.8539338 -0.9411517 -0.34191731 -1.2787324 -507.4945 0 1358800 -507.49451 -507.49451 0.54746701 -2.5883202 3.2073333 1.023388 -507.49451 0 1358900 -507.49451 -507.49451 -0.30172013 -0.25963612 -0.19295292 -0.45257134 -507.49451 0 1359000 -507.49451 -507.49451 0.03795365 -0.17315424 0.25026955 0.036745633 -507.49451 0 1359100 -507.49451 -507.49451 -5.1941499e-05 0.00045841472 -0.00062259826 8.3590406e-06 -507.49451 0 1359200 -507.49451 -507.49451 -2.7098364e-08 4.0583537e-09 4.8385963e-08 -1.3373941e-07 -507.49451 0 1359300 -507.49451 -507.49451 -1.9581604e-09 1.5839907e-09 -5.2978367e-10 -6.9286884e-09 -507.49451 0 1359400 -507.49451 -507.49451 -2.6253206e-09 5.1708891e-09 -2.8740698e-09 -1.0172781e-08 -507.49451 0 1359404 -507.49451 -507.49451 -1.1624499e-08 -7.7304352e-09 -1.6173071e-08 -1.096999e-08 -507.49451 0 Loop time of 1.58887 on 1 procs for 763 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 = -507.494350156 -507.494510989 -507.494510989 Force two-norm initial, final = 0.187414 1.68342e-11 Force max component initial, final = 0.179679 1.27805e-11 Final line search alpha, max atom move = 1 1.27805e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4412 | 1.4412 | 1.4412 | 0.0 | 90.71 Neigh | 0.016441 | 0.016441 | 0.016441 | 0.0 | 1.03 Comm | 0.031993 | 0.031993 | 0.031993 | 0.0 | 2.01 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.06 Other | | 0.09813 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359404 -507.48854 -507.48854 9.1231309 9.9851572 -3.8723567 21.256592 -507.48854 0 1359500 -507.48857 -507.48857 -5.6518521 -3.647259 -9.2728344 -4.0354629 -507.48857 0 1359600 -507.48857 -507.48857 -0.44038643 -0.11308166 -1.5361007 0.32802303 -507.48857 0 1359700 -507.48857 -507.48857 -0.63563099 -0.23865576 -1.7629041 0.094666864 -507.48857 0 1359800 -507.48857 -507.48857 0.11084214 0.06777087 0.11576474 0.14899079 -507.48857 0 1359900 -507.48857 -507.48857 4.0362452e-05 0.00026360308 -0.00042005101 0.00027753529 -507.48857 0 1360000 -507.48857 -507.48857 1.1924964e-05 3.5764395e-05 -9.0061489e-05 9.0071987e-05 -507.48857 0 1360100 -507.48857 -507.48857 3.0362655e-10 -4.956876e-09 -1.4127493e-08 1.9995248e-08 -507.48857 0 1360200 -507.48857 -507.48857 1.17607e-08 2.7683691e-09 1.629261e-08 1.6221122e-08 -507.48857 0 1360258 -507.48857 -507.48857 -1.2663168e-09 -2.0688669e-09 7.0529766e-11 -1.8006131e-09 -507.48857 0 Loop time of 1.75413 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 = -507.488544871 -507.488566058 -507.488566058 Force two-norm initial, final = 0.0276886 2.75785e-12 Force max component initial, final = 0.0167976 1.63489e-12 Final line search alpha, max atom move = 1 1.63489e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6001 | 1.6001 | 1.6001 | 0.0 | 91.22 Neigh | 0.0094044 | 0.0094044 | 0.0094044 | 0.0 | 0.54 Comm | 0.03481 | 0.03481 | 0.03481 | 0.0 | 1.98 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.06 Other | | 0.1086 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 1360258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360258 -507.50037 -507.50037 -76.616656 -14.969319 -32.565839 -182.31481 -507.50037 0 1360300 -507.50062 -507.50062 8.8015729 -12.670329 16.021669 23.053379 -507.50062 0 1360400 -507.50063 -507.50063 0.033967311 4.560578 -3.3883711 -1.070305 -507.50063 0 1360500 -507.50063 -507.50063 -1.3260349 -0.86800483 0.51628821 -3.626388 -507.50063 0 1360600 -507.50063 -507.50063 -0.026774033 -1.1659117 0.38731578 0.69827387 -507.50063 0 1360700 -507.50063 -507.50063 -0.002208695 0.0027520926 0.013795 -0.023173178 -507.50063 0 1360800 -507.50063 -507.50063 -1.3173661e-05 -1.003432e-05 -1.4553694e-05 -1.4932969e-05 -507.50063 0 1360900 -507.50063 -507.50063 -4.2343027e-07 8.7385883e-07 -1.6941897e-07 -1.9747307e-06 -507.50063 0 1361000 -507.50063 -507.50063 3.6491943e-09 3.339798e-09 3.4026098e-09 4.205175e-09 -507.50063 0 1361022 -507.50063 -507.50063 -2.8790691e-09 -1.0122323e-08 9.0152591e-09 -7.5301432e-09 -507.50063 0 Loop time of 1.60873 on 1 procs for 764 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 = -507.500372529 -507.50062719 -507.50062719 Force two-norm initial, final = 0.161339 1.25279e-11 Force max component initial, final = 0.144071 7.9983e-12 Final line search alpha, max atom move = 1 7.9983e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4386 | 1.4386 | 1.4386 | 0.0 | 89.42 Neigh | 0.036097 | 0.036097 | 0.036097 | 0.0 | 2.24 Comm | 0.033887 | 0.033887 | 0.033887 | 0.0 | 2.11 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.05 Other | | 0.09915 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1361022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361022 -507.5311 -507.5311 -117.43649 51.9314 -56.711052 -347.5298 -507.5311 0 1361100 -507.5318 -507.5318 -0.20185686 -44.947846 29.262926 15.079349 -507.5318 0 1361200 -507.53183 -507.53183 -0.71291902 -0.60062755 -0.80519011 -0.73293939 -507.53183 0 1361300 -507.53183 -507.53183 -0.94112473 -0.19559967 0.41731611 -3.0450906 -507.53183 0 1361400 -507.53183 -507.53183 0.021009256 -0.35253548 0.41179882 0.0037644241 -507.53183 0 1361500 -507.53183 -507.53183 -0.00018771214 -0.00022365509 3.3110524e-06 -0.00034279238 -507.53183 0 1361600 -507.53183 -507.53183 -4.608561e-05 -0.0001550314 -0.00015559864 0.00017237321 -507.53183 0 1361700 -507.53183 -507.53183 -2.3816157e-07 -7.3120948e-08 -1.1471963e-07 -5.2664414e-07 -507.53183 0 1361800 -507.53183 -507.53183 -8.7538465e-09 3.6002643e-08 -1.0932388e-07 4.7059702e-08 -507.53183 0 1361900 -507.53183 -507.53183 5.4304665e-10 5.3623562e-09 -1.862657e-08 1.4893353e-08 -507.53183 0 1361908 -507.53183 -507.53183 -3.6583002e-09 -5.2817062e-09 -2.6984874e-09 -2.9947072e-09 -507.53183 0 Loop time of 1.917 on 1 procs for 886 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 = -507.531096437 -507.531834299 -507.531834299 Force two-norm initial, final = 0.301844 5.68479e-12 Force max component initial, final = 0.274599 4.17257e-12 Final line search alpha, max atom move = 1 4.17257e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6836 | 1.6836 | 1.6836 | 0.0 | 87.82 Neigh | 0.075018 | 0.075018 | 0.075018 | 0.0 | 3.91 Comm | 0.040936 | 0.040936 | 0.040936 | 0.0 | 2.14 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.05 Other | | 0.1162 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1361908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361908 -507.57981 -507.57981 -112.21155 198.70656 -70.016631 -465.32459 -507.57981 0 1362000 -507.58107 -507.58107 -10.505323 -5.9452802 -5.8071971 -19.763492 -507.58107 0 1362100 -507.58109 -507.58109 1.8195441 1.1901031 -0.58113017 4.8496595 -507.58109 0 1362200 -507.58109 -507.58109 -1.2447605 0.26386739 -2.1969101 -1.8012387 -507.58109 0 1362300 -507.58109 -507.58109 -0.34467338 -0.27011219 -0.56939862 -0.19450932 -507.58109 0 1362400 -507.58109 -507.58109 -0.040494706 -0.063893699 0.0085900877 -0.066180507 -507.58109 0 1362500 -507.58109 -507.58109 -0.00077628439 -0.00089612272 0.00022235948 -0.0016550899 -507.58109 0 1362600 -507.58109 -507.58109 -0.0017856701 -0.0010843479 -0.0029156036 -0.0013570586 -507.58109 0 1362700 -507.58109 -507.58109 6.1041406e-07 3.3098339e-07 1.1242439e-06 3.7601491e-07 -507.58109 0 1362800 -507.58109 -507.58109 -1.7422063e-09 7.9665558e-10 -3.3509662e-09 -2.6723083e-09 -507.58109 0 1362881 -507.58109 -507.58109 -2.8848431e-09 -3.2920468e-09 -5.6863352e-09 3.2385258e-10 -507.58109 0 Loop time of 2.03229 on 1 procs for 973 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 = -507.579807163 -507.581089729 -507.581089729 Force two-norm initial, final = 0.428026 5.53687e-12 Force max component initial, final = 0.367606 4.49147e-12 Final line search alpha, max atom move = 1 4.49147e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8055 | 1.8055 | 1.8055 | 0.0 | 88.84 Neigh | 0.056069 | 0.056069 | 0.056069 | 0.0 | 2.76 Comm | 0.042601 | 0.042601 | 0.042601 | 0.0 | 2.10 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.06 Other | | 0.1268 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 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 : 1362881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362881 -507.64415 -507.64415 -102.79465 329.13035 -77.373851 -560.14044 -507.64415 0 1362900 -507.64567 -507.64567 36.293152 5.8169509 -4.4015645 107.46407 -507.64567 0 1363000 -507.646 -507.646 11.244306 17.924815 9.4971151 6.3109878 -507.646 0 1363100 -507.646 -507.646 0.26584318 0.58220751 0.98582353 -0.77050151 -507.646 0 1363200 -507.646 -507.646 0.0023519638 -0.00050160309 0.0028739436 0.0046835508 -507.646 0 1363300 -507.646 -507.646 -7.7832111e-06 -7.2433215e-06 -9.0530583e-06 -7.0532536e-06 -507.646 0 1363400 -507.646 -507.646 2.3640671e-08 -1.1271081e-07 1.3707687e-07 4.6555952e-08 -507.646 0 1363425 -507.646 -507.646 -2.4406176e-08 -7.6517691e-08 -1.8572098e-08 2.1871262e-08 -507.646 0 Loop time of 1.16903 on 1 procs for 544 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.644154557 -507.646000115 -507.646000115 Force two-norm initial, final = 0.543968 6.94781e-11 Force max component initial, final = 0.442414 6.04151e-11 Final line search alpha, max atom move = 1 6.04151e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0312 | 1.0312 | 1.0312 | 0.0 | 88.21 Neigh | 0.039743 | 0.039743 | 0.039743 | 0.0 | 3.40 Comm | 0.02463 | 0.02463 | 0.02463 | 0.0 | 2.11 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.05 Other | | 0.07272 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1363425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363425 -507.72148 -507.72148 -87.975974 421.63141 -83.304466 -602.25487 -507.72148 0 1363500 -507.72338 -507.72338 12.617629 41.644836 -4.7173089 0.92535917 -507.72338 0 1363600 -507.72346 -507.72346 -1.5216007 4.672307 -8.7307683 -0.50634089 -507.72346 0 1363700 -507.72346 -507.72346 -0.013563718 0.04652269 0.070023775 -0.15723762 -507.72346 0 1363800 -507.72346 -507.72346 -2.4136578 -1.4288448 -3.7432976 -2.0688308 -507.72346 0 1363900 -507.72346 -507.72346 0.0013179307 0.018124688 -0.034198963 0.020028067 -507.72346 0 1364000 -507.72346 -507.72346 -0.0010721651 -0.0016984557 -0.0012857328 -0.0002323068 -507.72346 0 1364100 -507.72346 -507.72346 -3.3076995e-05 -3.6053685e-05 -2.5346508e-05 -3.7830793e-05 -507.72346 0 1364200 -507.72346 -507.72346 -6.0123877e-09 -2.5808286e-08 5.219109e-09 2.5520135e-09 -507.72346 0 1364232 -507.72346 -507.72346 -1.233144e-08 -1.5213645e-08 -1.4259917e-08 -7.520757e-09 -507.72346 0 Loop time of 1.75676 on 1 procs for 807 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.721480299 -507.723462613 -507.723462613 Force two-norm initial, final = 0.610962 2.33272e-11 Force max component initial, final = 0.475567 1.20089e-11 Final line search alpha, max atom move = 1 1.20089e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5365 | 1.5365 | 1.5365 | 0.0 | 87.46 Neigh | 0.073536 | 0.073536 | 0.073536 | 0.0 | 4.19 Comm | 0.038024 | 0.038024 | 0.038024 | 0.0 | 2.16 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.05 Other | | 0.1075 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 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 : 1364232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364232 -507.80342 -507.80342 42.208368 617.5391 -55.172088 -435.74191 -507.80342 0 1364300 -507.80436 -507.80436 -8.4777871 23.573101 -19.734756 -29.271706 -507.80436 0 1364400 -507.80439 -507.80439 0.43902569 -0.92058736 0.10471401 2.1329504 -507.80439 0 1364500 -507.8044 -507.8044 0.14835707 -0.55175247 -0.3674372 1.3642609 -507.8044 0 1364600 -507.8044 -507.8044 0.037166513 0.13062372 0.026928637 -0.046052815 -507.8044 0 1364700 -507.8044 -507.8044 0.076403909 0.10582204 0.041940973 0.081448717 -507.8044 0 1364800 -507.8044 -507.8044 2.5747425e-05 2.4612505e-05 4.0446657e-05 1.2183114e-05 -507.8044 0 1364900 -507.8044 -507.8044 2.0981125e-06 -9.1354365e-06 7.45649e-06 7.9732839e-06 -507.8044 0 1365000 -507.8044 -507.8044 -5.7510987e-09 -4.3081861e-08 3.2027423e-08 -6.198858e-09 -507.8044 0 1365072 -507.8044 -507.8044 1.8993537e-09 6.538091e-09 1.4731547e-09 -2.3131847e-09 -507.8044 0 Loop time of 1.76696 on 1 procs for 840 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.80341832 -507.804395678 -507.804395678 Force two-norm initial, final = 0.61124 7.516e-12 Force max component initial, final = 0.487535 5.16001e-12 Final line search alpha, max atom move = 1 5.16001e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5473 | 1.5473 | 1.5473 | 0.0 | 87.57 Neigh | 0.070502 | 0.070502 | 0.070502 | 0.0 | 3.99 Comm | 0.038895 | 0.038895 | 0.038895 | 0.0 | 2.20 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.06 Other | | 0.109 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 88 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 : 1365072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365072 -507.87775 -507.87775 131.27134 720.83656 -16.059935 -310.9626 -507.87775 0 1365100 -507.87822 -507.87822 2.2747299 33.951458 76.529431 -103.6567 -507.87822 0 1365200 -507.87826 -507.87826 -3.4383153 -5.2895663 -1.9742804 -3.0510992 -507.87826 0 1365300 -507.87826 -507.87826 -0.4834851 -0.38189767 -0.72768816 -0.34086946 -507.87826 0 1365400 -507.87826 -507.87826 -0.015222581 -0.02177326 -0.028921595 0.0050271115 -507.87826 0 1365500 -507.87826 -507.87826 -3.6570695e-05 8.3425731e-06 -4.2313777e-05 -7.5740881e-05 -507.87826 0 1365600 -507.87826 -507.87826 1.1057339e-06 9.3001355e-07 8.6246384e-07 1.5247243e-06 -507.87826 0 1365700 -507.87826 -507.87826 -2.1763314e-08 -2.6701779e-08 -5.1471704e-08 1.2883542e-08 -507.87826 0 1365742 -507.87826 -507.87826 -6.299884e-09 -6.2756014e-09 -1.1373656e-08 -1.2503947e-09 -507.87826 0 Loop time of 1.36428 on 1 procs for 670 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 = -507.877748984 -507.878256669 -507.878256669 Force two-norm initial, final = 0.625344 1.86391e-11 Force max component initial, final = 0.569048 8.97969e-12 Final line search alpha, max atom move = 1 8.97969e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.224 | 1.224 | 1.224 | 0.0 | 89.72 Neigh | 0.024842 | 0.024842 | 0.024842 | 0.0 | 1.82 Comm | 0.028615 | 0.028615 | 0.028615 | 0.0 | 2.10 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.06 Other | | 0.08585 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365742 -507.93973 -507.93973 142.64858 697.45775 9.954704 -279.46672 -507.93973 0 1365800 -507.94016 -507.94016 3.3892378 3.4879758 5.7020728 0.97766492 -507.94016 0 1365900 -507.94017 -507.94017 2.3636196 2.5366103 2.8004175 1.7538311 -507.94017 0 1366000 -507.94017 -507.94017 3.088079 2.6651714 3.5887084 3.0103571 -507.94017 0 1366100 -507.94017 -507.94017 -1.3450941 -0.88734299 -1.5687397 -1.5791997 -507.94017 0 1366200 -507.94017 -507.94017 0.004216526 0.052440748 -0.064328401 0.02453723 -507.94017 0 1366300 -507.94017 -507.94017 0.015452629 0.033221357 0.009411374 0.0037251559 -507.94017 0 1366400 -507.94017 -507.94017 -0.00028497209 0.00079712965 -0.0010319897 -0.00062005619 -507.94017 0 1366500 -507.94017 -507.94017 -9.6855837e-07 5.9431961e-06 3.3546316e-06 -1.2203503e-05 -507.94017 0 1366525 -507.94017 -507.94017 3.5036581e-08 -3.0305282e-09 5.7319519e-08 5.0820753e-08 -507.94017 0 Loop time of 1.59441 on 1 procs for 783 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 = -507.939729942 -507.940170513 -507.940170513 Force two-norm initial, final = 0.597859 6.16358e-10 Force max component initial, final = 0.550599 1.41784e-10 Final line search alpha, max atom move = 1 1.41784e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4147 | 1.4147 | 1.4147 | 0.0 | 88.73 Neigh | 0.048825 | 0.048825 | 0.048825 | 0.0 | 3.06 Comm | 0.03389 | 0.03389 | 0.03389 | 0.0 | 2.13 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.05 Other | | 0.09589 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 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 : 1366525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366525 -507.98843 -507.98843 101.53184 576.52201 8.7512328 -280.67771 -507.98843 0 1366600 -507.98888 -507.98888 -1.8697377 -0.32759976 -1.8157058 -3.4659074 -507.98888 0 1366700 -507.98888 -507.98888 -0.065706853 0.038893863 0.026426048 -0.26244047 -507.98888 0 1366800 -507.98888 -507.98888 -0.00044575464 -0.00059626386 -0.00032649787 -0.00041450219 -507.98888 0 1366900 -507.98888 -507.98888 -2.4220856e-07 1.1556036e-05 -1.9173187e-05 6.890525e-06 -507.98888 0 1367000 -507.98888 -507.98888 5.1343662e-08 -1.1090671e-07 1.3483581e-07 1.3010189e-07 -507.98888 0 1367100 -507.98888 -507.98888 2.1559494e-09 1.1708124e-08 -7.31779e-09 2.0775141e-09 -507.98888 0 1367145 -507.98888 -507.98888 -9.2115705e-10 -1.3894593e-09 -1.4357101e-09 6.1698196e-11 -507.98888 0 Loop time of 1.24236 on 1 procs for 620 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 = -507.98843031 -507.988882478 -507.988882478 Force two-norm initial, final = 0.512046 1.91856e-12 Force max component initial, final = 0.455138 1.1335e-12 Final line search alpha, max atom move = 1 1.1335e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.11 | 1.11 | 1.11 | 0.0 | 89.35 Neigh | 0.028741 | 0.028741 | 0.028741 | 0.0 | 2.31 Comm | 0.026141 | 0.026141 | 0.026141 | 0.0 | 2.10 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.06 Other | | 0.07663 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37162 ave 37162 max 37162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37162 Ave neighs/atom = 320.362 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367145 -508.02304 -508.02304 39.084735 375.12604 -11.71416 -246.15767 -508.02304 0 1367200 -508.02336 -508.02336 -4.3369871 -8.8909172 -2.8613415 -1.2587026 -508.02336 0 1367300 -508.02337 -508.02337 -1.4148606 0.10029116 -3.3390117 -1.0058611 -508.02337 0 1367400 -508.02337 -508.02337 -0.44855078 -0.84203506 -0.79624707 0.29262979 -508.02337 0 1367500 -508.02337 -508.02337 0.021312036 -0.017361115 -0.023948286 0.10524551 -508.02337 0 1367600 -508.02337 -508.02337 -0.00021972369 0.0084697173 0.0051474496 -0.014276338 -508.02337 0 1367700 -508.02337 -508.02337 2.0703296e-06 2.3309096e-06 2.6108986e-06 1.2691806e-06 -508.02337 0 1367753 -508.02337 -508.02337 -1.6930869e-10 3.5111613e-07 2.16646e-07 -5.6827006e-07 -508.02337 0 Loop time of 1.22824 on 1 procs for 608 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 = -508.023044128 -508.023370998 -508.023370998 Force two-norm initial, final = 0.360419 5.6015e-10 Force max component initial, final = 0.296143 4.4867e-10 Final line search alpha, max atom move = 1 4.4867e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0937 | 1.0937 | 1.0937 | 0.0 | 89.05 Neigh | 0.032735 | 0.032735 | 0.032735 | 0.0 | 2.67 Comm | 0.026092 | 0.026092 | 0.026092 | 0.0 | 2.12 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.05 Other | | 0.07494 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37190 ave 37190 max 37190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37190 Ave neighs/atom = 320.603 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367753 -508.04154 -508.04154 12.691538 155.65833 -12.597652 -104.98607 -508.04154 0 1367800 -508.0416 -508.0416 -0.48245061 -1.3077397 3.6972769 -3.8368891 -508.0416 0 1367900 -508.04161 -508.04161 -1.4285073 -0.25930505 -0.74536249 -3.2808545 -508.04161 0 1368000 -508.04161 -508.04161 -0.90033759 0.14078458 -1.746114 -1.0956833 -508.04161 0 1368100 -508.04161 -508.04161 -0.34592474 -0.31141789 -0.5712999 -0.15505642 -508.04161 0 1368200 -508.04161 -508.04161 0.098515035 0.087789966 0.10234974 0.1054054 -508.04161 0 1368300 -508.04161 -508.04161 0.0095624122 0.0051735356 -0.0036453669 0.027159068 -508.04161 0 1368400 -508.04161 -508.04161 0.03588045 0.031442768 0.010601876 0.065596706 -508.04161 0 1368500 -508.04161 -508.04161 -0.0002851916 0.0010628415 0.0019088679 -0.0038272842 -508.04161 0 1368600 -508.04161 -508.04161 3.3836896e-07 6.9291548e-07 -1.7600817e-09 3.2395148e-07 -508.04161 0 1368675 -508.04161 -508.04161 2.6987497e-09 6.4851106e-09 -5.2930773e-11 1.6640691e-09 -508.04161 0 Loop time of 1.85095 on 1 procs for 922 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 = -508.041538592 -508.041606159 -508.041606159 Force two-norm initial, final = 0.151522 1.23697e-11 Force max component initial, final = 0.12288 5.11907e-12 Final line search alpha, max atom move = 1 5.11907e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6746 | 1.6746 | 1.6746 | 0.0 | 90.47 Neigh | 0.019011 | 0.019011 | 0.019011 | 0.0 | 1.03 Comm | 0.039343 | 0.039343 | 0.039343 | 0.0 | 2.13 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.06 Other | | 0.1168 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37186 ave 37186 max 37186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37186 Ave neighs/atom = 320.569 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368675 -508.04189 -508.04189 36.731696 -21.636914 9.2156812 122.61632 -508.04189 0 1368700 -508.04197 -508.04197 20.693813 39.237002 3.2789498 19.565486 -508.04197 0 1368800 -508.04198 -508.04198 0.16601582 0.53652189 -1.4038234 1.3653489 -508.04198 0 1368900 -508.04198 -508.04198 0.059816232 0.17283622 -0.032770548 0.039383022 -508.04198 0 1369000 -508.04198 -508.04198 0.014134561 0.044562149 -0.019654856 0.017496391 -508.04198 0 1369100 -508.04198 -508.04198 7.9150612e-07 7.8580035e-07 8.4813848e-07 7.4057954e-07 -508.04198 0 1369200 -508.04198 -508.04198 7.7864658e-09 7.5406663e-09 1.2023604e-08 3.7951269e-09 -508.04198 0 1369300 -508.04198 -508.04198 -1.7884869e-08 -3.4084621e-08 1.3166153e-08 -3.2736141e-08 -508.04198 0 1369356 -508.04198 -508.04198 -1.571621e-09 -2.4191222e-09 1.8737823e-09 -4.169523e-09 -508.04198 0 Loop time of 1.41678 on 1 procs for 681 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 = -508.041889293 -508.041983118 -508.041983118 Force two-norm initial, final = 0.105822 4.42182e-12 Force max component initial, final = 0.096795 3.29144e-12 Final line search alpha, max atom move = 1 3.29144e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2813 | 1.2813 | 1.2813 | 0.0 | 90.44 Neigh | 0.014051 | 0.014051 | 0.014051 | 0.0 | 0.99 Comm | 0.029496 | 0.029496 | 0.029496 | 0.0 | 2.08 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.05 Other | | 0.09097 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37186 ave 37186 max 37186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37186 Ave neighs/atom = 320.569 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369356 -508.02376 -508.02376 51.648123 -194.85937 25.380678 324.42306 -508.02376 0 1369400 -508.02423 -508.02423 10.666715 14.661701 -6.3076879 23.646132 -508.02423 0 1369500 -508.02425 -508.02425 -3.632966 -5.405827 -6.8579039 1.3648331 -508.02425 0 1369600 -508.02425 -508.02425 -4.0858689 -4.4777754 -5.0364175 -2.7434138 -508.02425 0 1369700 -508.02425 -508.02425 0.56720944 1.211203 0.85094377 -0.36051849 -508.02425 0 1369800 -508.02425 -508.02425 -0.10003667 -0.054546066 -0.1135829 -0.13198105 -508.02425 0 1369900 -508.02425 -508.02425 -0.021728678 -0.022314466 -0.031419075 -0.011452494 -508.02425 0 1370000 -508.02425 -508.02425 -0.00703657 -0.012260472 -0.00084186594 -0.0080073724 -508.02425 0 1370100 -508.02425 -508.02425 -0.0024715561 0.0027876193 -0.0094582919 -0.00074399578 -508.02425 0 1370200 -508.02425 -508.02425 1.1291336e-07 2.1249317e-07 1.3642957e-07 -1.0182665e-08 -508.02425 0 1370300 -508.02425 -508.02425 4.5441368e-08 -6.0987211e-08 7.5123261e-08 1.2218805e-07 -508.02425 0 1370335 -508.02425 -508.02425 -1.342775e-09 3.9246587e-11 2.1253624e-11 -4.0888253e-09 -508.02425 0 Loop time of 2.05817 on 1 procs for 979 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 = -508.023762967 -508.024253839 -508.024253839 Force two-norm initial, final = 0.312303 5.24508e-12 Force max component initial, final = 0.256115 3.22771e-12 Final line search alpha, max atom move = 1 3.22771e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8195 | 1.8195 | 1.8195 | 0.0 | 88.40 Neigh | 0.066151 | 0.066151 | 0.066151 | 0.0 | 3.21 Comm | 0.043981 | 0.043981 | 0.043981 | 0.0 | 2.14 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.05 Other | | 0.1272 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370335 -507.98808 -507.98808 11.701256 -387.66129 13.614395 409.15066 -507.98808 0 1370400 -507.98883 -507.98883 0.47915939 -4.0038808 -2.2120091 7.6533681 -507.98883 0 1370500 -507.98884 -507.98884 -0.53193031 -0.45618068 -1.1787341 0.039123828 -507.98884 0 1370600 -507.98884 -507.98884 -0.4530779 0.36581296 -0.57447852 -1.1505681 -507.98884 0 1370700 -507.98884 -507.98884 -0.16716386 -0.12050337 -0.20293101 -0.17805721 -507.98884 0 1370800 -507.98884 -507.98884 -0.00016195175 -0.00048698254 -0.00051330885 0.00051443616 -507.98884 0 1370900 -507.98884 -507.98884 2.3191028e-08 1.4312032e-07 -8.438167e-08 1.0834432e-08 -507.98884 0 1371000 -507.98884 -507.98884 -4.9138882e-10 -3.4449338e-09 -1.5032804e-09 3.4740477e-09 -507.98884 0 1371100 -507.98884 -507.98884 1.1178164e-08 5.5021079e-09 1.8903912e-08 9.128473e-09 -507.98884 0 1371175 -507.98884 -507.98884 1.5125537e-09 1.0649338e-09 9.5327504e-10 2.5194523e-09 -507.98884 0 Loop time of 1.73435 on 1 procs for 840 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 = -507.98808236 -507.9888371 -507.9888371 Force two-norm initial, final = 0.459092 3.37516e-12 Force max component initial, final = 0.323029 1.9889e-12 Final line search alpha, max atom move = 1 1.9889e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5581 | 1.5581 | 1.5581 | 0.0 | 89.84 Neigh | 0.02913 | 0.02913 | 0.02913 | 0.0 | 1.68 Comm | 0.037404 | 0.037404 | 0.037404 | 0.0 | 2.16 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.05 Other | | 0.1086 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37222 ave 37222 max 37222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37222 Ave neighs/atom = 320.879 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371175 -507.93541 -507.93541 -68.422225 -564.70792 -24.720586 384.16183 -507.93541 0 1371200 -507.93603 -507.93603 48.418558 41.671089 35.026779 68.557806 -507.93603 0 1371300 -507.93609 -507.93609 -1.8312503 -9.8351712 1.3738511 2.9675691 -507.93609 0 1371400 -507.93609 -507.93609 0.8303259 1.3115378 0.77960356 0.39983635 -507.93609 0 1371500 -507.93609 -507.93609 -0.24809239 -0.19822899 0.019260341 -0.56530851 -507.93609 0 1371600 -507.93609 -507.93609 -7.4950659e-05 -0.00079004503 -0.00035059288 0.00091578593 -507.93609 0 1371700 -507.93609 -507.93609 3.3229559e-07 -3.5606748e-06 4.6583094e-06 -1.007479e-07 -507.93609 0 1371755 -507.93609 -507.93609 2.066738e-08 7.978812e-09 5.7179776e-08 -3.1564473e-09 -507.93609 0 Loop time of 1.21069 on 1 procs for 580 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 = -507.935409762 -507.936091519 -507.936091519 Force two-norm initial, final = 0.55042 4.74297e-11 Force max component initial, final = 0.445872 4.51442e-11 Final line search alpha, max atom move = 1 4.51442e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0639 | 1.0639 | 1.0639 | 0.0 | 87.87 Neigh | 0.045751 | 0.045751 | 0.045751 | 0.0 | 3.78 Comm | 0.026916 | 0.026916 | 0.026916 | 0.0 | 2.22 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.05 Other | | 0.07339 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 55 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 : 1371755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371755 -507.86611 -507.86611 -130.693 -684.61641 -57.366529 349.90392 -507.86611 0 1371800 -507.86669 -507.86669 34.253382 13.426737 72.144703 17.188706 -507.86669 0 1371900 -507.86671 -507.86671 -0.059431188 1.8363932 -0.64934153 -1.3653452 -507.86671 0 1372000 -507.86671 -507.86671 1.4973528 2.3274345 1.1272382 1.0373857 -507.86671 0 1372100 -507.86671 -507.86671 -0.2460237 -0.64545721 -0.64158428 0.54897039 -507.86671 0 1372200 -507.86671 -507.86671 -0.0015342197 -0.001865489 -0.0008020338 -0.0019351362 -507.86671 0 1372300 -507.86671 -507.86671 -4.3099997e-06 -1.5000123e-05 -5.9474296e-05 6.154442e-05 -507.86671 0 1372400 -507.86671 -507.86671 -4.0545247e-06 -4.7183726e-06 -2.8620132e-06 -4.5831881e-06 -507.86671 0 1372442 -507.86671 -507.86671 -6.1626187e-07 -2.553158e-06 1.8925251e-06 -1.1881527e-06 -507.86671 0 Loop time of 1.40783 on 1 procs for 687 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.866109806 -507.86670778 -507.86670778 Force two-norm initial, final = 0.617171 2.69287e-09 Force max component initial, final = 0.540553 2.0164e-09 Final line search alpha, max atom move = 1 2.0164e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2635 | 1.2635 | 1.2635 | 0.0 | 89.75 Neigh | 0.025413 | 0.025413 | 0.025413 | 0.0 | 1.81 Comm | 0.030027 | 0.030027 | 0.030027 | 0.0 | 2.13 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.05 Other | | 0.08799 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 33 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 : 1372442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372442 -507.92935 -507.92935 -129.41443 -83.801839 189.18165 -493.62311 -507.92935 0 1372500 -507.93017 -507.93017 1.4610582 3.3613931 -20.383147 21.404929 -507.93017 0 1372600 -507.93019 -507.93019 13.834637 9.7396586 20.778871 10.985383 -507.93019 0 1372700 -507.9302 -507.9302 -0.52797468 -0.073868099 -0.98143582 -0.52862012 -507.9302 0 1372800 -507.9302 -507.9302 -0.0017007254 -0.011769144 0.0074458687 -0.00077890079 -507.9302 0 1372900 -507.9302 -507.9302 -2.5291404e-07 -2.1642538e-07 -5.6119008e-08 -4.8619773e-07 -507.9302 0 1373000 -507.9302 -507.9302 3.4736854e-09 -3.1887658e-09 1.6310823e-09 1.197874e-08 -507.9302 0 1373058 -507.9302 -507.9302 -7.3409599e-09 -1.711486e-08 1.2787025e-08 -1.7695045e-08 -507.9302 0 Loop time of 1.31023 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.929348162 -507.930195648 -507.930195648 Force two-norm initial, final = 0.439973 2.34601e-11 Force max component initial, final = 0.389738 1.39717e-11 Final line search alpha, max atom move = 1 1.39717e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1495 | 1.1495 | 1.1495 | 0.0 | 87.73 Neigh | 0.050659 | 0.050659 | 0.050659 | 0.0 | 3.87 Comm | 0.028596 | 0.028596 | 0.028596 | 0.0 | 2.18 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.05 Other | | 0.08059 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373058 -507.85439 -507.85439 -122.48236 -693.70881 -21.378723 347.64046 -507.85439 0 1373100 -507.85495 -507.85495 2.2611806 8.9247642 -15.125137 12.983915 -507.85495 0 1373200 -507.85497 -507.85497 -0.72116601 -0.18899557 -0.11316336 -1.8613391 -507.85497 0 1373300 -507.85497 -507.85497 -0.095532313 -0.17419993 0.4703877 -0.58278471 -507.85497 0 1373400 -507.85497 -507.85497 -0.13561558 0.027824669 -0.14931924 -0.28535216 -507.85497 0 1373500 -507.85497 -507.85497 0.00097788889 0.0015496737 0.0012668841 0.00011710896 -507.85497 0 1373600 -507.85497 -507.85497 0.00048302908 0.00021149251 0.00065866008 0.00057893464 -507.85497 0 1373700 -507.85497 -507.85497 1.2687465e-08 3.2455195e-07 1.6602987e-06 -1.9467883e-06 -507.85497 0 1373800 -507.85497 -507.85497 2.9152739e-10 -1.7581025e-09 -4.2875593e-09 6.920244e-09 -507.85497 0 1373900 -507.85497 -507.85497 4.1878199e-09 3.2085606e-09 4.1285395e-09 5.2263596e-09 -507.85497 0 Loop time of 1.77812 on 1 procs for 842 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 = -507.854390286 -507.854966046 -507.854966046 Force two-norm initial, final = 0.620678 6.07474e-12 Force max component initial, final = 0.547647 4.12513e-12 Final line search alpha, max atom move = 1 4.12513e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5966 | 1.5966 | 1.5966 | 0.0 | 89.79 Neigh | 0.03321 | 0.03321 | 0.03321 | 0.0 | 1.87 Comm | 0.036397 | 0.036397 | 0.036397 | 0.0 | 2.05 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.05 Other | | 0.1107 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37454 ave 37454 max 37454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37454 Ave neighs/atom = 322.879 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373900 -507.7687 -507.7687 -3.5654392 -561.3043 7.9024533 542.70553 -507.7687 0 1374000 -507.76998 -507.76998 -8.6845649 -6.74434 -9.3649219 -9.9444329 -507.76998 0 1374100 -507.76999 -507.76999 1.280709 2.8303789 1.4875215 -0.47577351 -507.76999 0 1374200 -507.76999 -507.76999 1.2193275 1.9097414 2.0316835 -0.28344244 -507.76999 0 1374300 -507.76999 -507.76999 0.042007745 0.02351312 0.24332288 -0.14081277 -507.76999 0 1374400 -507.76999 -507.76999 0.0044116334 -0.00090279021 -0.069235717 0.083373407 -507.76999 0 1374500 -507.76999 -507.76999 -0.0007675191 -0.00087989083 -0.0015440639 0.00012139745 -507.76999 0 1374534 -507.76999 -507.76999 0.0010592392 0.00042449684 -0.0015996909 0.0043529116 -507.76999 0 Loop time of 1.34343 on 1 procs for 634 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.768696132 -507.769990859 -507.769990859 Force two-norm initial, final = 0.634194 3.69515e-06 Force max component initial, final = 0.443107 3.43578e-06 Final line search alpha, max atom move = 1 3.43578e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1761 | 1.1761 | 1.1761 | 0.0 | 87.54 Neigh | 0.057404 | 0.057404 | 0.057404 | 0.0 | 4.27 Comm | 0.029029 | 0.029029 | 0.029029 | 0.0 | 2.16 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.05 Other | | 0.0801 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374534 -507.68434 -507.68434 126.23188 -384.39702 31.880302 731.21235 -507.68434 0 1374600 -507.68649 -507.68649 49.323253 38.203912 35.159674 74.606174 -507.68649 0 1374700 -507.68656 -507.68656 11.334299 18.463739 13.360738 2.1784194 -507.68656 0 1374800 -507.68657 -507.68657 -2.736428 -0.88033951 -1.3932206 -5.9357238 -507.68657 0 1374900 -507.68657 -507.68657 0.29767122 0.68550616 0.18085455 0.026652967 -507.68657 0 1375000 -507.68657 -507.68657 0.018407291 -0.017120556 0.21557869 -0.14323626 -507.68657 0 1375100 -507.68657 -507.68657 -0.058419391 -0.064821672 -0.089535929 -0.020900573 -507.68657 0 1375200 -507.68657 -507.68657 0.087670318 0.12497878 0.08234451 0.055687659 -507.68657 0 1375300 -507.68657 -507.68657 1.3265144e-05 9.5203721e-06 1.1253254e-05 1.9021804e-05 -507.68657 0 1375400 -507.68657 -507.68657 5.8574258e-07 1.0613656e-06 4.6363653e-07 2.3222559e-07 -507.68657 0 1375500 -507.68657 -507.68657 -5.3163993e-08 -5.8113897e-08 -2.1703807e-08 -7.9674276e-08 -507.68657 0 1375600 -507.68657 -507.68657 9.5173221e-09 1.0424623e-08 2.0109472e-08 -1.9821292e-09 -507.68657 0 1375604 -507.68657 -507.68657 -1.7439713e-09 1.1231518e-09 -1.4705344e-09 -4.8845311e-09 -507.68657 0 Loop time of 2.39654 on 1 procs for 1070 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.684336095 -507.686571233 -507.686571233 Force two-norm initial, final = 0.680988 5.14014e-12 Force max component initial, final = 0.577282 3.85594e-12 Final line search alpha, max atom move = 1 3.85594e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9844 | 1.9844 | 1.9844 | 0.0 | 82.80 Neigh | 0.21641 | 0.21641 | 0.21641 | 0.0 | 9.03 Comm | 0.05675 | 0.05675 | 0.05675 | 0.0 | 2.37 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.05 Other | | 0.1374 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 Neighbor list builds = 271 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375604 -507.60976 -507.60976 139.68747 -300.44576 30.898857 688.60932 -507.60976 0 1375700 -507.61169 -507.61169 -2.5185714 -0.57482569 -2.2946008 -4.6862876 -507.61169 0 1375800 -507.61169 -507.61169 0.95837915 3.5027172 -0.57240746 -0.055172248 -507.61169 0 1375900 -507.61169 -507.61169 0.52418684 1.1483123 0.59568919 -0.17144092 -507.61169 0 1376000 -507.61169 -507.61169 0.62588259 0.71546175 0.66418519 0.49800081 -507.61169 0 1376100 -507.61169 -507.61169 -0.0044457332 0.013282956 -0.012422152 -0.014198003 -507.61169 0 1376200 -507.61169 -507.61169 -0.00014817103 0.0014941307 -0.0011254981 -0.00081314568 -507.61169 0 1376300 -507.61169 -507.61169 4.2133977e-05 8.8672545e-05 -1.0998948e-06 3.8829281e-05 -507.61169 0 1376400 -507.61169 -507.61169 2.0575405e-09 1.2728399e-08 5.8532747e-09 -1.2409052e-08 -507.61169 0 1376500 -507.61169 -507.61169 5.8136433e-09 1.6843871e-08 -6.6440438e-09 7.2411027e-09 -507.61169 0 1376554 -507.61169 -507.61169 3.9751784e-10 -1.0438802e-10 3.7247819e-09 -2.4278404e-09 -507.61169 0 Loop time of 1.98811 on 1 procs for 950 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 = -507.609760015 -507.611692475 -507.611692475 Force two-norm initial, final = 0.61995 4.05966e-12 Force max component initial, final = 0.543755 2.94172e-12 Final line search alpha, max atom move = 1 2.94172e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7819 | 1.7819 | 1.7819 | 0.0 | 89.63 Neigh | 0.040083 | 0.040083 | 0.040083 | 0.0 | 2.02 Comm | 0.041539 | 0.041539 | 0.041539 | 0.0 | 2.09 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.06 Other | | 0.1232 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376554 -507.54735 -507.54735 157.16609 -162.31293 34.9208 598.89039 -507.54735 0 1376600 -507.5487 -507.5487 4.9223216 6.9600392 11.626966 -3.8200406 -507.5487 0 1376700 -507.54876 -507.54876 0.2134638 -1.5204728 0.11525786 2.0456063 -507.54876 0 1376800 -507.54876 -507.54876 0.17711337 1.590928 -2.089327 1.0297391 -507.54876 0 1376900 -507.54876 -507.54876 -0.7576491 -0.23630644 -0.97633263 -1.0603082 -507.54876 0 1377000 -507.54876 -507.54876 0.00077786594 -0.010675737 0.0067755275 0.0062338075 -507.54876 0 1377100 -507.54876 -507.54876 0.00011046069 0.0001498592 6.5710272e-05 0.0001158126 -507.54876 0 1377200 -507.54876 -507.54876 7.3838654e-06 9.8762289e-06 6.8949966e-06 5.3803708e-06 -507.54876 0 1377297 -507.54876 -507.54876 1.4727836e-08 1.6321225e-08 9.0837352e-09 1.8778549e-08 -507.54876 0 Loop time of 1.54523 on 1 procs for 743 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 = -507.547353568 -507.548760917 -507.548760917 Force two-norm initial, final = 0.512922 2.79331e-11 Force max component initial, final = 0.47301 1.48314e-11 Final line search alpha, max atom move = 1 1.48314e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3812 | 1.3812 | 1.3812 | 0.0 | 89.38 Neigh | 0.035041 | 0.035041 | 0.035041 | 0.0 | 2.27 Comm | 0.031941 | 0.031941 | 0.031941 | 0.0 | 2.07 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.05 Other | | 0.09609 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377297 -507.50034 -507.50034 166.08305 -17.14171 34.305073 481.08579 -507.50034 0 1377300 -507.50051 -507.50051 365.72214 194.78448 84.746608 817.63533 -507.50051 0 1377400 -507.5012 -507.5012 2.1988485 5.2774497 -0.018352255 1.3374481 -507.5012 0 1377500 -507.5012 -507.5012 1.1702421 0.81076247 5.9417826 -3.2418187 -507.5012 0 1377600 -507.5012 -507.5012 0.0082847423 -0.11147456 0.094948878 0.041379908 -507.5012 0 1377700 -507.5012 -507.5012 -0.0019121113 -0.0091770729 0.0047755845 -0.0013348454 -507.5012 0 1377800 -507.5012 -507.5012 -4.1145212e-05 -2.4434308e-05 -5.6277195e-05 -4.2724134e-05 -507.5012 0 1377900 -507.5012 -507.5012 -1.4476859e-08 -4.1999552e-08 2.1311835e-08 -2.2742861e-08 -507.5012 0 1377983 -507.5012 -507.5012 -1.5220554e-09 1.2104879e-09 -3.1441989e-11 -5.745212e-09 -507.5012 0 Loop time of 1.43119 on 1 procs for 686 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.500342178 -507.501202738 -507.501202738 Force two-norm initial, final = 0.397585 6.54323e-12 Force max component initial, final = 0.38005 4.53877e-12 Final line search alpha, max atom move = 1 4.53877e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2803 | 1.2803 | 1.2803 | 0.0 | 89.46 Neigh | 0.03201 | 0.03201 | 0.03201 | 0.0 | 2.24 Comm | 0.030555 | 0.030555 | 0.030555 | 0.0 | 2.13 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.05 Other | | 0.08733 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 1377983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377983 -507.4705 -507.4705 126.53646 41.758952 24.292254 313.55818 -507.4705 0 1378000 -507.47077 -507.47077 111.73951 58.208548 170.08676 106.92324 -507.47077 0 1378100 -507.47083 -507.47083 -1.3620668 -8.0252901 -3.3921477 7.3312373 -507.47083 0 1378200 -507.47083 -507.47083 -0.73735808 -0.48068435 -1.676894 -0.054495904 -507.47083 0 1378300 -507.47083 -507.47083 1.455434 1.661006 1.2099874 1.4953087 -507.47083 0 1378400 -507.47083 -507.47083 0.083145178 0.21273131 -0.41863997 0.45534419 -507.47083 0 1378500 -507.47083 -507.47083 -0.01266047 -0.017223201 -0.00020064357 -0.020557566 -507.47083 0 1378600 -507.47083 -507.47083 0.0005217013 0.00084308898 0.00044224165 0.00027977326 -507.47083 0 1378700 -507.47083 -507.47083 1.0593963e-06 1.2493255e-06 8.298963e-07 1.0989669e-06 -507.47083 0 1378800 -507.47083 -507.47083 6.8164641e-09 7.6245044e-09 3.4325524e-09 9.3923353e-09 -507.47083 0 1378839 -507.47083 -507.47083 -3.1407497e-09 -1.5518253e-08 -5.9525663e-09 1.204857e-08 -507.47083 0 Loop time of 1.79513 on 1 procs for 856 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 = -507.470495228 -507.470831942 -507.470831942 Force two-norm initial, final = 0.259509 1.69909e-11 Force max component initial, final = 0.247758 1.22632e-11 Final line search alpha, max atom move = 1 1.22632e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6184 | 1.6184 | 1.6184 | 0.0 | 90.16 Neigh | 0.026063 | 0.026063 | 0.026063 | 0.0 | 1.45 Comm | 0.037338 | 0.037338 | 0.037338 | 0.0 | 2.08 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.05 Other | | 0.1121 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378839 -507.45725 -507.45725 48.581452 22.856628 7.1545847 115.73314 -507.45725 0 1378900 -507.45729 -507.45729 0.74176652 -3.6149477 -1.9335765 7.7738237 -507.45729 0 1379000 -507.45729 -507.45729 -0.77734672 -0.51493699 0.24089529 -2.0579985 -507.45729 0 1379100 -507.45729 -507.45729 -0.55527998 0.11303301 -1.4751741 -0.3036989 -507.45729 0 1379200 -507.45729 -507.45729 0.091908666 0.19884918 0.10197489 -0.025098074 -507.45729 0 1379300 -507.45729 -507.45729 0.0089257273 0.0079744819 0.0063367467 0.012465953 -507.45729 0 1379400 -507.45729 -507.45729 0.0019072414 0.0029333915 0.0011497926 0.0016385401 -507.45729 0 1379500 -507.45729 -507.45729 0.00034686095 0.00030251437 0.00030433148 0.00043373701 -507.45729 0 1379600 -507.45729 -507.45729 -3.0963955e-06 -7.0427168e-07 -4.0084525e-06 -4.5764622e-06 -507.45729 0 1379700 -507.45729 -507.45729 4.6810578e-09 6.0764794e-09 8.4659686e-09 -4.9927445e-10 -507.45729 0 1379763 -507.45729 -507.45729 -5.3079032e-09 -8.5972163e-09 4.7668339e-09 -1.2093327e-08 -507.45729 0 Loop time of 1.93236 on 1 procs for 924 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 = -507.457250017 -507.457288594 -507.457288594 Force two-norm initial, final = 0.0954474 1.32769e-11 Force max component initial, final = 0.0914599 9.55703e-12 Final line search alpha, max atom move = 1 9.55703e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.756 | 1.756 | 1.756 | 0.0 | 90.87 Neigh | 0.01518 | 0.01518 | 0.01518 | 0.0 | 0.79 Comm | 0.038785 | 0.038785 | 0.038785 | 0.0 | 2.01 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.06 Other | | 0.1211 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379763 -507.46077 -507.46077 -30.422783 3.1609821 -13.633096 -80.796234 -507.46077 0 1379800 -507.46085 -507.46085 0.044073193 15.863571 -21.178882 5.4475305 -507.46085 0 1379900 -507.46086 -507.46086 -3.0888836 -2.9751221 -1.6078944 -4.6836343 -507.46086 0 1380000 -507.46086 -507.46086 1.0749259 0.83720647 0.87107064 1.5165006 -507.46086 0 1380100 -507.46086 -507.46086 -0.50177879 -0.53536912 -0.51910754 -0.45085971 -507.46086 0 1380200 -507.46086 -507.46086 1.6488999e-05 0.00030385926 -0.00064142792 0.00038703566 -507.46086 0 1380300 -507.46086 -507.46086 -2.4632726e-06 -0.00019514408 6.78914e-06 0.00018096513 -507.46086 0 1380400 -507.46086 -507.46086 2.3205536e-07 2.8123077e-07 1.8400653e-07 2.3092879e-07 -507.46086 0 1380427 -507.46086 -507.46086 5.5270425e-09 2.3912046e-08 -2.8103928e-08 2.077301e-08 -507.46086 0 Loop time of 1.39272 on 1 procs for 664 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 = -507.460771771 -507.460862557 -507.460862557 Force two-norm initial, final = 0.0773387 8.37616e-11 Force max component initial, final = 0.0638538 2.25223e-11 Final line search alpha, max atom move = 1 2.25223e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2482 | 1.2482 | 1.2482 | 0.0 | 89.62 Neigh | 0.029936 | 0.029936 | 0.029936 | 0.0 | 2.15 Comm | 0.028522 | 0.028522 | 0.028522 | 0.0 | 2.05 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.05 Other | | 0.08515 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380427 -507.48274 -507.48274 -94.046956 16.797804 -35.034734 -263.90394 -507.48274 0 1380500 -507.48318 -507.48318 5.2963678 30.922378 -13.96162 -1.0716546 -507.48318 0 1380600 -507.48321 -507.48321 -1.5088367 -2.414362 1.6578573 -3.7700053 -507.48321 0 1380700 -507.48321 -507.48321 3.4377104 0.030185001 5.5526478 4.7302986 -507.48321 0 1380800 -507.48321 -507.48321 0.095426324 -0.013238262 0.49410644 -0.19458921 -507.48321 0 1380900 -507.48321 -507.48321 -0.0059352772 -0.0061870388 -0.0066997888 -0.0049190039 -507.48321 0 1381000 -507.48321 -507.48321 2.2169018e-09 -4.5164325e-07 3.4382909e-07 1.1446487e-07 -507.48321 0 1381100 -507.48321 -507.48321 -1.3991844e-09 3.4276244e-09 -1.3543315e-08 5.9181377e-09 -507.48321 0 1381177 -507.48321 -507.48321 -3.4675262e-09 -5.7375783e-09 -2.9678759e-09 -1.6971244e-09 -507.48321 0 Loop time of 1.61728 on 1 procs for 750 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 = -507.4827433 -507.483207139 -507.483207139 Force two-norm initial, final = 0.228646 5.69685e-12 Force max component initial, final = 0.208554 4.53361e-12 Final line search alpha, max atom move = 1 4.53361e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4057 | 1.4057 | 1.4057 | 0.0 | 86.92 Neigh | 0.079947 | 0.079947 | 0.079947 | 0.0 | 4.94 Comm | 0.035206 | 0.035206 | 0.035206 | 0.0 | 2.18 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.05 Other | | 0.0954 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1381177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381177 -507.52346 -507.52346 -103.86275 137.64542 -49.180558 -400.05311 -507.52346 0 1381200 -507.52431 -507.52431 -22.202454 -42.529429 -68.919202 44.841271 -507.52431 0 1381300 -507.52442 -507.52442 -28.685776 -44.969045 -25.71639 -15.371893 -507.52442 0 1381400 -507.52444 -507.52444 -1.165687 -4.4001746 -1.3211641 2.2242777 -507.52444 0 1381500 -507.52444 -507.52444 -1.3528744 -1.2367499 -2.3933963 -0.42847706 -507.52444 0 1381600 -507.52444 -507.52444 -0.0038928598 0.034212849 0.20298539 -0.24887682 -507.52444 0 1381700 -507.52444 -507.52444 0.0019698805 0.001940402 0.0018460378 0.0021232016 -507.52444 0 1381800 -507.52444 -507.52444 6.8696046e-05 7.2584802e-05 4.5035329e-05 8.8468006e-05 -507.52444 0 1381900 -507.52444 -507.52444 -3.4361722e-05 -3.5587314e-05 -3.451109e-05 -3.2986763e-05 -507.52444 0 1382000 -507.52444 -507.52444 2.9376371e-08 1.2466981e-08 3.7890585e-08 3.7771546e-08 -507.52444 0 1382032 -507.52444 -507.52444 5.4615129e-09 -1.0093421e-08 1.5309529e-08 1.1168431e-08 -507.52444 0 Loop time of 1.91284 on 1 procs for 855 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 = -507.523464164 -507.524440669 -507.524440669 Force two-norm initial, final = 0.359276 1.77825e-11 Force max component initial, final = 0.3161 1.20949e-11 Final line search alpha, max atom move = 1 1.20949e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6175 | 1.6175 | 1.6175 | 0.0 | 84.56 Neigh | 0.13915 | 0.13915 | 0.13915 | 0.0 | 7.27 Comm | 0.043293 | 0.043293 | 0.043293 | 0.0 | 2.26 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.05 Other | | 0.1117 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 1382032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382032 -507.58111 -507.58111 -87.224985 293.12768 -53.575387 -501.22725 -507.58111 0 1382100 -507.58257 -507.58257 10.472677 5.4849479 -2.3431193 28.276203 -507.58257 0 1382200 -507.58262 -507.58262 0.87216935 0.2163128 -0.56993744 2.9701327 -507.58262 0 1382300 -507.58263 -507.58263 -0.3613991 -1.7246765 -0.29416563 0.93464481 -507.58263 0 1382400 -507.58263 -507.58263 -0.72724314 0.68393787 -0.2357905 -2.6298768 -507.58263 0 1382500 -507.58263 -507.58263 -0.012277866 -0.023463905 0.0073577294 -0.020727422 -507.58263 0 1382600 -507.58263 -507.58263 -0.0044077754 -0.0057244226 -0.0049278691 -0.0025710344 -507.58263 0 1382700 -507.58263 -507.58263 -0.00072817033 -0.0011956333 -0.0035152892 0.0025264116 -507.58263 0 1382800 -507.58263 -507.58263 3.9975809e-06 -1.6017192e-05 1.052121e-05 1.7488725e-05 -507.58263 0 1382900 -507.58263 -507.58263 3.5426911e-08 5.0972297e-08 -1.6542696e-08 7.1851132e-08 -507.58263 0 1382903 -507.58263 -507.58263 -5.0956851e-09 -8.310546e-09 -1.8931102e-09 -5.0833992e-09 -507.58263 0 Loop time of 1.89805 on 1 procs for 871 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.581112004 -507.582628134 -507.582628134 Force two-norm initial, final = 0.486106 1.03027e-11 Force max component initial, final = 0.395964 6.56326e-12 Final line search alpha, max atom move = 1 6.56326e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6741 | 1.6741 | 1.6741 | 0.0 | 88.20 Neigh | 0.068572 | 0.068572 | 0.068572 | 0.0 | 3.61 Comm | 0.040065 | 0.040065 | 0.040065 | 0.0 | 2.11 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.05 Other | | 0.1142 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 89 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 : 1382903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382903 -507.65324 -507.65324 -88.464648 390.3365 -59.350775 -596.37967 -507.65324 0 1383000 -507.65532 -507.65532 3.9490756 -4.9448693 17.044404 -0.25230764 -507.65532 0 1383100 -507.65532 -507.65532 1.5680893 -1.0384343 3.4149744 2.3277279 -507.65532 0 1383200 -507.65532 -507.65532 0.12112785 -0.38381548 0.9657478 -0.21854875 -507.65532 0 1383300 -507.65532 -507.65532 -0.084047497 -0.099265984 -0.046879169 -0.10599734 -507.65532 0 1383400 -507.65532 -507.65532 -5.7899849e-06 -2.7715483e-05 6.5459761e-06 3.7995527e-06 -507.65532 0 1383500 -507.65532 -507.65532 -7.923179e-08 2.8540336e-09 -4.0452353e-08 -2.0009705e-07 -507.65532 0 1383600 -507.65532 -507.65532 1.0090018e-08 -6.7387754e-09 1.1208949e-08 2.5799882e-08 -507.65532 0 1383700 -507.65532 -507.65532 4.0891743e-09 4.7509899e-09 2.9925604e-09 4.5239725e-09 -507.65532 0 1383722 -507.65532 -507.65532 -8.7293312e-10 6.1522836e-10 -1.4995969e-09 -1.7344308e-09 -507.65532 0 Loop time of 1.72166 on 1 procs for 819 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 = -507.653236462 -507.655318516 -507.655318516 Force two-norm initial, final = 0.593115 3.36481e-12 Force max component initial, final = 0.471032 1.36996e-12 Final line search alpha, max atom move = 1 1.36996e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5478 | 1.5478 | 1.5478 | 0.0 | 89.90 Neigh | 0.033226 | 0.033226 | 0.033226 | 0.0 | 1.93 Comm | 0.034856 | 0.034856 | 0.034856 | 0.0 | 2.02 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.05 Other | | 0.1047 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1383722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383722 -507.73645 -507.73645 -41.507051 504.91966 -53.535874 -575.90494 -507.73645 0 1383800 -507.7382 -507.7382 -3.896432 -4.0659213 -1.3972324 -6.2261423 -507.7382 0 1383900 -507.7382 -507.7382 0.41565925 0.56317575 -0.16999441 0.85379642 -507.7382 0 1384000 -507.7382 -507.7382 0.77997309 0.94408718 0.78717567 0.60865642 -507.7382 0 1384100 -507.7382 -507.7382 0.028052068 -0.11375547 0.08152306 0.11638861 -507.7382 0 1384200 -507.7382 -507.7382 -0.0097615683 -0.056092488 -0.016385215 0.043192998 -507.7382 0 1384300 -507.7382 -507.7382 -0.00054423822 -0.00029897002 -0.00064795094 -0.00068579369 -507.7382 0 1384400 -507.7382 -507.7382 -1.3896203e-06 -5.7474679e-06 -4.1410751e-06 5.7196822e-06 -507.7382 0 1384500 -507.7382 -507.7382 2.2506303e-08 1.3155859e-08 2.304533e-08 3.1317719e-08 -507.7382 0 1384600 -507.7382 -507.7382 5.8545378e-09 1.5236054e-09 1.158316e-08 4.4568479e-09 -507.7382 0 1384614 -507.7382 -507.7382 -4.6119233e-10 -1.0106054e-09 -1.2000311e-09 8.270595e-10 -507.7382 0 Loop time of 1.89785 on 1 procs for 892 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 = -507.736449331 -507.738203784 -507.738203784 Force two-norm initial, final = 0.629424 2.35371e-12 Force max component initial, final = 0.454755 9.4752e-13 Final line search alpha, max atom move = 1 9.4752e-13 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7051 | 1.7051 | 1.7051 | 0.0 | 89.84 Neigh | 0.036333 | 0.036333 | 0.036333 | 0.0 | 1.91 Comm | 0.038611 | 0.038611 | 0.038611 | 0.0 | 2.03 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.05 Other | | 0.1165 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384614 -507.81983 -507.81983 86.454464 676.3586 -16.355961 -400.63925 -507.81983 0 1384700 -507.82061 -507.82061 24.46599 -7.2579595 36.487642 44.168288 -507.82061 0 1384800 -507.82063 -507.82063 -0.42745777 0.13271191 -0.79398824 -0.62109697 -507.82063 0 1384900 -507.82063 -507.82063 -0.28134387 -0.16659967 -0.52334464 -0.15408731 -507.82063 0 1385000 -507.82063 -507.82063 -0.12456238 0.27596162 -2.0243127 1.3746639 -507.82063 0 1385100 -507.82063 -507.82063 -0.0043191629 0.039559703 0.02158289 -0.074100082 -507.82063 0 1385200 -507.82063 -507.82063 0.00059590918 0.0019491824 -8.9437384e-05 -7.2017486e-05 -507.82063 0 1385300 -507.82063 -507.82063 0.00011786074 0.00012654582 7.055035e-05 0.00015648605 -507.82063 0 1385400 -507.82063 -507.82063 1.2219582e-08 2.1446252e-07 9.2342136e-08 -2.7014591e-07 -507.82063 0 1385500 -507.82063 -507.82063 -2.9454137e-09 -4.5215427e-09 1.7980337e-10 -4.4945019e-09 -507.82063 0 1385536 -507.82063 -507.82063 -5.8050774e-09 -5.4155402e-09 -8.0261997e-09 -3.9734924e-09 -507.82063 0 Loop time of 1.96693 on 1 procs for 922 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 = -507.81982983 -507.820634002 -507.820634002 Force two-norm initial, final = 0.630605 8.39646e-12 Force max component initial, final = 0.53399 6.33716e-12 Final line search alpha, max atom move = 1 6.33716e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7602 | 1.7602 | 1.7602 | 0.0 | 89.49 Neigh | 0.045661 | 0.045661 | 0.045661 | 0.0 | 2.32 Comm | 0.040315 | 0.040315 | 0.040315 | 0.0 | 2.05 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.05 Other | | 0.1195 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1385536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385536 -507.89348 -507.89348 140.76731 720.05632 17.224155 -314.97853 -507.89348 0 1385600 -507.894 -507.894 -12.028793 -15.313432 -9.1185557 -11.654393 -507.894 0 1385700 -507.894 -507.894 -0.028427278 0.017209427 0.32739186 -0.42988312 -507.894 0 1385800 -507.894 -507.894 0.010441669 0.015293247 0.017223647 -0.0011918879 -507.894 0 1385900 -507.894 -507.894 -0.00017378413 -0.0017576531 0.0055522817 -0.004315981 -507.894 0 1386000 -507.894 -507.894 3.0164988e-07 2.7706838e-07 3.3959801e-07 2.8828326e-07 -507.894 0 Loop time of 0.997631 on 1 procs for 464 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 = -507.893483557 -507.894000461 -507.894000461 Force two-norm initial, final = 0.626144 6.47794e-10 Force max component initial, final = 0.568472 2.68135e-10 Final line search alpha, max atom move = 1 2.68135e-10 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87625 | 0.87625 | 0.87625 | 0.0 | 87.83 Neigh | 0.041127 | 0.041127 | 0.041127 | 0.0 | 4.12 Comm | 0.021544 | 0.021544 | 0.021544 | 0.0 | 2.16 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.06 Other | | 0.05803 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386000 -507.95445 -507.95445 121.75799 643.53722 28.412034 -306.67529 -507.95445 0 1386100 -507.95496 -507.95496 -0.27547817 -4.0004502 0.56709619 2.6069195 -507.95496 0 1386200 -507.95496 -507.95496 -0.22514404 0.67742515 -1.0807756 -0.27208173 -507.95496 0 1386300 -507.95496 -507.95496 0.56673723 -0.31776704 1.3831987 0.63478006 -507.95496 0 1386400 -507.95496 -507.95496 -0.014549666 0.092113877 -0.21604651 0.080283639 -507.95496 0 1386500 -507.95496 -507.95496 2.7346409e-05 -0.00030754735 0.00070968175 -0.00032009517 -507.95496 0 1386600 -507.95496 -507.95496 -2.9909456e-06 -0.00011776922 3.616951e-06 0.00010517943 -507.95496 0 1386700 -507.95496 -507.95496 -1.9528667e-08 -1.3489631e-08 1.2352566e-08 -5.7448934e-08 -507.95496 0 1386800 -507.95496 -507.95496 7.2284172e-10 -2.3532393e-10 8.2034271e-10 1.5835064e-09 -507.95496 0 1386820 -507.95496 -507.95496 2.7702435e-09 8.9183888e-09 -5.950174e-09 5.3425159e-09 -507.95496 0 Loop time of 1.70851 on 1 procs for 820 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 = -507.954449524 -507.954964269 -507.954964269 Force two-norm initial, final = 0.569299 9.56607e-12 Force max component initial, final = 0.50807 7.03918e-12 Final line search alpha, max atom move = 1 7.03918e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5365 | 1.5365 | 1.5365 | 0.0 | 89.93 Neigh | 0.033363 | 0.033363 | 0.033363 | 0.0 | 1.95 Comm | 0.034262 | 0.034262 | 0.034262 | 0.0 | 2.01 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.05 Other | | 0.1032 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 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 : 1386820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386820 -508.00187 -508.00187 55.491688 470.02668 11.050219 -314.60184 -508.00187 0 1386900 -508.00239 -508.00239 4.2157693 2.7050923 16.562917 -6.6207018 -508.00239 0 1387000 -508.00239 -508.00239 -1.12133 -3.4841568 2.6809661 -2.5607992 -508.00239 0 1387100 -508.00239 -508.00239 -0.064377782 0.20450394 -0.10382195 -0.29381533 -508.00239 0 1387200 -508.00239 -508.00239 0.00052170988 0.030427542 0.025570538 -0.05443295 -508.00239 0 1387300 -508.00239 -508.00239 6.8169093e-06 5.9889453e-05 -2.5964664e-06 -3.6842258e-05 -508.00239 0 1387400 -508.00239 -508.00239 -2.8787969e-08 -7.3887309e-08 6.7414597e-08 -7.9891195e-08 -508.00239 0 1387459 -508.00239 -508.00239 2.5566479e-09 4.8240883e-09 5.5646727e-09 -2.7188173e-09 -508.00239 0 Loop time of 1.38441 on 1 procs for 639 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 = -508.00186894 -508.002392481 -508.002392481 Force two-norm initial, final = 0.454549 6.51944e-12 Force max component initial, final = 0.371085 4.39341e-12 Final line search alpha, max atom move = 1 4.39341e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2353 | 1.2353 | 1.2353 | 0.0 | 89.23 Neigh | 0.035243 | 0.035243 | 0.035243 | 0.0 | 2.55 Comm | 0.028712 | 0.028712 | 0.028712 | 0.0 | 2.07 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.05 Other | | 0.08425 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37170 ave 37170 max 37170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37170 Ave neighs/atom = 320.431 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387459 -508.03439 -508.03439 2.121584 250.14447 2.1502531 -245.92997 -508.03439 0 1387500 -508.03468 -508.03468 0.14407194 7.714848 -39.901097 32.618465 -508.03468 0 1387600 -508.03469 -508.03469 -0.31144361 1.4029883 -0.3743655 -1.9629536 -508.03469 0 1387700 -508.03469 -508.03469 0.37640224 1.2707174 0.62676824 -0.76827892 -508.03469 0 1387800 -508.03469 -508.03469 0.39081386 0.33064844 0.73434839 0.10744476 -508.03469 0 1387900 -508.03469 -508.03469 -0.00031006358 -0.001339753 0.00044586537 -3.6303098e-05 -508.03469 0 1388000 -508.03469 -508.03469 -8.0965515e-06 -0.00032615696 8.805315e-05 0.00021381415 -508.03469 0 1388100 -508.03469 -508.03469 -2.6093478e-07 -1.7877457e-07 -2.5561966e-07 -3.4841012e-07 -508.03469 0 1388189 -508.03469 -508.03469 -1.8696591e-09 2.2775435e-11 5.7550779e-10 -6.2072605e-09 -508.03469 0 Loop time of 1.58827 on 1 procs for 730 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 = -508.034393206 -508.034694111 -508.034694111 Force two-norm initial, final = 0.284372 5.7048e-12 Force max component initial, final = 0.197481 4.90084e-12 Final line search alpha, max atom move = 1 4.90084e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4174 | 1.4174 | 1.4174 | 0.0 | 89.24 Neigh | 0.040622 | 0.040622 | 0.040622 | 0.0 | 2.56 Comm | 0.033004 | 0.033004 | 0.033004 | 0.0 | 2.08 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.05 Other | | 0.09624 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37178 ave 37178 max 37178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37178 Ave neighs/atom = 320.5 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388189 -508.04982 -508.04982 6.0702322 56.599268 20.654815 -59.043387 -508.04982 0 1388200 -508.04985 -508.04985 -6.617383 -20.522391 -9.6043129 10.274555 -508.04985 0 1388300 -508.04985 -508.04985 0.61549234 4.1219731 -1.9527691 -0.32272692 -508.04985 0 1388400 -508.04986 -508.04986 0.80321541 3.0762458 -2.7341488 2.0675493 -508.04986 0 1388500 -508.04986 -508.04986 0.64504843 0.61167865 -0.47375585 1.7972225 -508.04986 0 1388600 -508.04986 -508.04986 -0.012818756 0.13088751 -0.067507022 -0.10183675 -508.04986 0 1388700 -508.04986 -508.04986 -0.0036619166 0.00022176813 -0.0060482416 -0.0051592764 -508.04986 0 1388750 -508.04986 -508.04986 -8.5942062e-05 0.00016795102 -0.00049538669 6.9609484e-05 -508.04986 0 Loop time of 1.36203 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.049822114 -508.049856032 -508.049856032 Force two-norm initial, final = 0.0700432 1.12354e-06 Force max component initial, final = 0.0466107 3.91071e-07 Final line search alpha, max atom move = 1 3.91071e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2295 | 1.2295 | 1.2295 | 0.0 | 90.27 Neigh | 0.011189 | 0.011189 | 0.011189 | 0.0 | 0.82 Comm | 0.028204 | 0.028204 | 0.028204 | 0.0 | 2.07 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.05 Other | | 0.09222 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37190 ave 37190 max 37190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37190 Ave neighs/atom = 320.603 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388750 -508.04652 -508.04652 35.843917 -112.44297 44.526573 175.44815 -508.04652 0 1388800 -508.04668 -508.04668 -1.0892006 -0.80794695 3.4884542 -5.9481089 -508.04668 0 1388900 -508.04669 -508.04669 -0.2603238 -0.38801179 -0.13156766 -0.26139194 -508.04669 0 1389000 -508.04669 -508.04669 -0.65643777 -0.090243501 -0.68021146 -1.1988583 -508.04669 0 1389046 -508.04669 -508.04669 -0.13184825 -0.090885348 -0.24565971 -0.058999678 -508.04669 0 Loop time of 0.725296 on 1 procs for 296 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 = -508.046523405 -508.046685546 -508.046685546 Force two-norm initial, final = 0.175629 0.0002744 Force max component initial, final = 0.138503 0.000193933 Final line search alpha, max atom move = 1 0.000193933 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64109 | 0.64109 | 0.64109 | 0.0 | 88.39 Neigh | 0.020679 | 0.020679 | 0.020679 | 0.0 | 2.85 Comm | 0.015456 | 0.015456 | 0.015456 | 0.0 | 2.13 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.05 Other | | 0.0476 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37194 ave 37194 max 37194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37194 Ave neighs/atom = 320.638 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389046 -508.02473 -508.02473 27.343096 -301.42962 45.184803 338.27411 -508.02473 0 1389100 -508.02524 -508.02524 3.5368051 2.5632945 -8.7154474 16.762568 -508.02524 0 1389200 -508.02525 -508.02525 -0.415557 -1.2563471 0.28922435 -0.27954826 -508.02525 0 1389300 -508.02525 -508.02525 0.6822223 -0.14869163 0.82573041 1.3696281 -508.02525 0 1389400 -508.02525 -508.02525 -0.17398986 -0.20848869 -0.15831426 -0.15516662 -508.02525 0 1389500 -508.02525 -508.02525 0.00016376102 0.0059429439 -0.0048427747 -0.00060888614 -508.02525 0 1389600 -508.02525 -508.02525 3.391978e-05 5.1233374e-05 2.0996665e-05 2.9529302e-05 -508.02525 0 1389700 -508.02525 -508.02525 4.2562923e-08 9.8213234e-07 3.4938427e-06 -4.3482863e-06 -508.02525 0 1389800 -508.02525 -508.02525 2.2036706e-08 1.2671193e-07 -6.3781444e-08 3.1796325e-09 -508.02525 0 1389860 -508.02525 -508.02525 2.1086398e-09 -4.792364e-09 2.3525682e-09 8.7657151e-09 -508.02525 0 Loop time of 1.97671 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 = -508.024725432 -508.025249786 -508.025249786 Force two-norm initial, final = 0.371109 9.17009e-12 Force max component initial, final = 0.267056 6.91963e-12 Final line search alpha, max atom move = 1 6.91963e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7772 | 1.7772 | 1.7772 | 0.0 | 89.91 Neigh | 0.024069 | 0.024069 | 0.024069 | 0.0 | 1.22 Comm | 0.041153 | 0.041153 | 0.041153 | 0.0 | 2.08 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.05 Other | | 0.133 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389860 -507.98548 -507.98548 -36.362672 -494.44128 10.172345 375.18092 -507.98548 0 1389900 -507.9861 -507.9861 -24.043218 -38.780386 -34.882647 1.5333787 -507.9861 0 1390000 -507.98613 -507.98613 -5.2517765 -5.7026153 10.497866 -20.55058 -507.98613 0 1390100 -507.98613 -507.98613 -0.25634483 0.56496707 1.1230424 -2.457044 -507.98613 0 1390200 -507.98613 -507.98613 1.4388882 0.99024769 1.7976897 1.5287271 -507.98613 0 1390300 -507.98613 -507.98613 -0.079144496 -0.13732459 -0.072676118 -0.02743278 -507.98613 0 1390357 -507.98613 -507.98613 0.012824281 0.009993592 0.018307319 0.010171931 -507.98613 0 Loop time of 1.31737 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.98548455 -507.98612824 -507.98612824 Force two-norm initial, final = 0.500982 1.93386e-05 Force max component initial, final = 0.390369 1.44532e-05 Final line search alpha, max atom move = 1 1.44532e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0725 | 1.0725 | 1.0725 | 0.0 | 81.41 Neigh | 0.13238 | 0.13238 | 0.13238 | 0.0 | 10.05 Comm | 0.031976 | 0.031976 | 0.031976 | 0.0 | 2.43 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.05 Other | | 0.0797 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 1390357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390357 -507.92919 -507.92919 -114.65146 -645.80198 -33.543502 335.39109 -507.92919 0 1390400 -507.92971 -507.92971 5.5586542 10.630101 6.4708227 -0.4249613 -507.92971 0 1390500 -507.92973 -507.92973 -1.3490592 -2.7399552 -1.7601457 0.45292348 -507.92973 0 1390600 -507.92973 -507.92973 0.67681673 -0.98338374 0.91813792 2.095696 -507.92973 0 1390700 -507.92973 -507.92973 -0.44238071 -0.10733726 -0.050176663 -1.1696282 -507.92973 0 1390800 -507.92973 -507.92973 0.037503535 0.026788241 0.052533557 0.033188806 -507.92973 0 1390900 -507.92973 -507.92973 2.1660811e-05 -2.5445608e-05 4.3107786e-05 4.7320255e-05 -507.92973 0 1391000 -507.92973 -507.92973 1.8988011e-08 3.4603604e-08 -3.2255313e-08 5.4615742e-08 -507.92973 0 1391009 -507.92973 -507.92973 -8.8131761e-09 -3.4302227e-08 -9.012106e-09 1.6874805e-08 -507.92973 0 Loop time of 1.59472 on 1 procs for 652 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.92918546 -507.929727114 -507.929727114 Force two-norm initial, final = 0.583054 7.22698e-11 Force max component initial, final = 0.509886 2.70895e-11 Final line search alpha, max atom move = 1 2.70895e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4062 | 1.4062 | 1.4062 | 0.0 | 88.18 Neigh | 0.049729 | 0.049729 | 0.049729 | 0.0 | 3.12 Comm | 0.033976 | 0.033976 | 0.033976 | 0.0 | 2.13 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.05 Other | | 0.1037 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391009 -507.85646 -507.85646 -138.24119 -707.00316 -46.146414 338.42599 -507.85646 0 1391100 -507.85702 -507.85702 5.520857 7.1991432 3.157445 6.2059827 -507.85702 0 1391200 -507.85702 -507.85702 1.5893339 2.0787605 0.51431812 2.1749231 -507.85702 0 1391300 -507.85702 -507.85702 0.50856183 0.38525373 -0.078619185 1.2190509 -507.85702 0 1391400 -507.85702 -507.85702 0.0006395658 -0.011178974 0.0037444749 0.0093531962 -507.85702 0 1391500 -507.85702 -507.85702 -0.00060088678 -0.00037615924 -0.00091512035 -0.00051138075 -507.85702 0 1391600 -507.85702 -507.85702 -8.2640547e-07 1.9365993e-05 4.6155579e-06 -2.6460767e-05 -507.85702 0 1391700 -507.85702 -507.85702 1.6068096e-08 -4.0699244e-08 2.9442716e-07 -2.0552363e-07 -507.85702 0 1391799 -507.85702 -507.85702 3.3886575e-09 1.8368603e-09 7.029364e-09 1.2997482e-09 -507.85702 0 Loop time of 1.92561 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.856458801 -507.857021561 -507.857021561 Force two-norm initial, final = 0.627575 7.31755e-12 Force max component initial, final = 0.558192 5.54916e-12 Final line search alpha, max atom move = 1 5.54916e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.722 | 1.722 | 1.722 | 0.0 | 89.43 Neigh | 0.033025 | 0.033025 | 0.033025 | 0.0 | 1.72 Comm | 0.040401 | 0.040401 | 0.040401 | 0.0 | 2.10 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.05 Other | | 0.1289 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 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 : 1391799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391799 -507.77146 -507.77146 -59.763355 -635.01711 -25.984464 481.71151 -507.77146 0 1391800 -507.77157 -507.77157 84.512589 52.931379 148.63848 51.967906 -507.77157 0 1391900 -507.77251 -507.77251 -4.7771155 -2.4757409 -12.093889 0.2382832 -507.77251 0 1392000 -507.77252 -507.77252 -0.85241449 -1.9881015 -0.060923644 -0.50821835 -507.77252 0 1392100 -507.77252 -507.77252 -0.093797191 -0.80492898 -0.25308776 0.77662516 -507.77252 0 1392200 -507.77252 -507.77252 0.0021712134 0.012036543 -0.0342474 0.028724497 -507.77252 0 1392300 -507.77252 -507.77252 0.0062106145 0.01218425 0.0022622616 0.0041853322 -507.77252 0 1392400 -507.77252 -507.77252 4.4470119e-06 1.3447453e-05 -5.2175747e-06 5.1111571e-06 -507.77252 0 1392500 -507.77252 -507.77252 -6.6860967e-07 -5.7652033e-07 -6.0300289e-07 -8.2630581e-07 -507.77252 0 1392600 -507.77252 -507.77252 3.6378909e-09 8.8112252e-09 8.4554101e-09 -6.3529627e-09 -507.77252 0 1392604 -507.77252 -507.77252 7.592291e-09 1.3854742e-08 2.7033541e-10 8.6517951e-09 -507.77252 0 Loop time of 1.9351 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.771456286 -507.77251727 -507.77251727 Force two-norm initial, final = 0.644031 1.37968e-11 Force max component initial, final = 0.501338 1.09413e-11 Final line search alpha, max atom move = 1 1.09413e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7204 | 1.7204 | 1.7204 | 0.0 | 88.90 Neigh | 0.044193 | 0.044193 | 0.044193 | 0.0 | 2.28 Comm | 0.041478 | 0.041478 | 0.041478 | 0.0 | 2.14 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.05 Other | | 0.1278 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392604 -507.68427 -507.68427 82.598673 -461.39749 4.7358819 704.45763 -507.68427 0 1392700 -507.68642 -507.68642 19.642579 20.933761 28.754102 9.2398732 -507.68642 0 1392800 -507.68642 -507.68642 -2.3886074 -3.4376039 -3.9048098 0.17659132 -507.68642 0 1392900 -507.68642 -507.68642 1.1136755 1.1761257 1.0787518 1.0861491 -507.68642 0 1393000 -507.68642 -507.68642 0.0021609311 -0.012285887 -0.0024321938 0.021200874 -507.68642 0 1393100 -507.68642 -507.68642 0.0015948027 -0.0021952545 0.0045170152 0.0024626474 -507.68642 0 1393200 -507.68642 -507.68642 3.9943534e-06 4.0465416e-05 -1.8266492e-05 -1.0215864e-05 -507.68642 0 1393300 -507.68642 -507.68642 3.3395494e-06 1.5172236e-06 -3.4963794e-07 8.8510624e-06 -507.68642 0 1393400 -507.68642 -507.68642 -1.3089985e-08 -5.1190723e-09 -5.0288481e-09 -2.9122034e-08 -507.68642 0 1393500 -507.68642 -507.68642 3.5395416e-09 5.0986057e-09 2.1462835e-09 3.3737358e-09 -507.68642 0 1393538 -507.68642 -507.68642 5.4607218e-09 6.7983515e-09 -3.7231056e-09 1.330692e-08 -507.68642 0 Loop time of 2.24939 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.684272344 -507.686422696 -507.686422696 Force two-norm initial, final = 0.691755 1.35712e-11 Force max component initial, final = 0.556181 1.05049e-11 Final line search alpha, max atom move = 1 1.05049e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0151 | 2.0151 | 2.0151 | 0.0 | 89.59 Neigh | 0.035449 | 0.035449 | 0.035449 | 0.0 | 1.58 Comm | 0.047007 | 0.047007 | 0.047007 | 0.0 | 2.09 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.06 Other | | 0.1503 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393538 -507.6053 -507.6053 117.51002 -371.03224 8.107623 715.45466 -507.6053 0 1393600 -507.60742 -507.60742 -11.90927 4.0557403 -22.817157 -16.966395 -507.60742 0 1393700 -507.60745 -507.60745 0.071474945 -0.67017663 1.0288055 -0.14420404 -507.60745 0 1393800 -507.60745 -507.60745 0.1265527 -0.048775585 0.45983835 -0.031404677 -507.60745 0 1393900 -507.60745 -507.60745 0.31539679 0.2289209 0.4036119 0.31365756 -507.60745 0 1394000 -507.60745 -507.60745 -0.0017784039 -0.0042008666 -0.022242549 0.021108203 -507.60745 0 1394100 -507.60745 -507.60745 -8.2381672e-06 -5.5971425e-05 1.8321567e-05 1.2935357e-05 -507.60745 0 1394200 -507.60745 -507.60745 -1.3396679e-07 -1.3005925e-07 -1.9198613e-07 -7.9855006e-08 -507.60745 0 1394300 -507.60745 -507.60745 -1.4740693e-07 -2.7041728e-07 -1.7126894e-07 -5.3458721e-10 -507.60745 0 1394355 -507.60745 -507.60745 -1.1855085e-08 -4.6610559e-09 2.1617172e-08 -5.2521372e-08 -507.60745 0 Loop time of 1.96473 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.605296838 -507.60745261 -507.60745261 Force two-norm initial, final = 0.66412 4.52938e-11 Force max component initial, final = 0.564961 4.14705e-11 Final line search alpha, max atom move = 1 4.14705e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7548 | 1.7548 | 1.7548 | 0.0 | 89.32 Neigh | 0.037785 | 0.037785 | 0.037785 | 0.0 | 1.92 Comm | 0.040954 | 0.040954 | 0.040954 | 0.0 | 2.08 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.05 Other | | 0.1299 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1394355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394355 -507.53739 -507.53739 128.48413 -255.77907 12.321124 628.91034 -507.53739 0 1394400 -507.53894 -507.53894 -4.2489819 -4.2452773 2.6343584 -11.136027 -507.53894 0 1394500 -507.53901 -507.53901 -0.28054954 0.50696525 0.44409732 -1.7927112 -507.53901 0 1394600 -507.53901 -507.53901 0.39901313 0.28961136 0.19923257 0.70819546 -507.53901 0 1394700 -507.53901 -507.53901 -0.16358799 -0.28916143 -0.224774 0.023171445 -507.53901 0 1394800 -507.53901 -507.53901 -1.406251e-05 -2.4680899e-05 0.00016969621 -0.00018720284 -507.53901 0 1394900 -507.53901 -507.53901 -2.6066212e-07 3.8446874e-05 -5.3300383e-05 1.4071523e-05 -507.53901 0 1395000 -507.53901 -507.53901 5.5203551e-08 1.0350055e-07 2.0530707e-08 4.1579399e-08 -507.53901 0 1395100 -507.53901 -507.53901 7.5656435e-09 2.5633759e-09 1.9104082e-08 1.0294728e-09 -507.53901 0 1395143 -507.53901 -507.53901 9.442721e-09 7.3130259e-09 5.9618062e-09 1.5053331e-08 -507.53901 0 Loop time of 1.9063 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 = -507.537392662 -507.539008598 -507.539008598 Force two-norm initial, final = 0.560185 1.48453e-11 Force max component initial, final = 0.496723 1.1889e-11 Final line search alpha, max atom move = 1 1.1889e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6812 | 1.6812 | 1.6812 | 0.0 | 88.19 Neigh | 0.057034 | 0.057034 | 0.057034 | 0.0 | 2.99 Comm | 0.041329 | 0.041329 | 0.041329 | 0.0 | 2.17 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.06 Other | | 0.1254 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1395143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395143 -507.48341 -507.48341 148.56608 -97.029268 17.881072 524.84644 -507.48341 0 1395200 -507.48446 -507.48446 6.0309694 -0.40166863 4.438044 14.056533 -507.48446 0 1395300 -507.48449 -507.48449 -1.1056044 -1.8193063 -3.3269759 1.829469 -507.48449 0 1395400 -507.48449 -507.48449 0.30573338 -0.98454303 -0.54484991 2.4465931 -507.48449 0 1395500 -507.48449 -507.48449 -4.0012649 -2.8854465 -0.70345937 -8.4148887 -507.48449 0 1395600 -507.48449 -507.48449 0.005669163 -0.091544768 0.034050286 0.074501971 -507.48449 0 1395700 -507.48449 -507.48449 -0.0018827431 -0.0026669794 0.00025564073 -0.0032368907 -507.48449 0 1395800 -507.48449 -507.48449 -2.8252468e-05 -7.1753285e-05 -7.797578e-05 6.4971662e-05 -507.48449 0 1395900 -507.48449 -507.48449 6.5957908e-07 1.534618e-06 6.4739127e-07 -2.0327201e-07 -507.48449 0 1396000 -507.48449 -507.48449 -1.9493064e-08 -2.4383664e-08 -1.1193342e-08 -2.2902187e-08 -507.48449 0 1396100 -507.48449 -507.48449 1.8431393e-09 4.7327934e-09 1.2283892e-09 -4.3176475e-10 -507.48449 0 1396139 -507.48449 -507.48449 8.502091e-10 1.6937558e-09 1.0056439e-09 -1.4877232e-10 -507.48449 0 Loop time of 2.38104 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.483412982 -507.484488786 -507.484488786 Force two-norm initial, final = 0.441186 1.87122e-12 Force max component initial, final = 0.414619 1.33833e-12 Final line search alpha, max atom move = 1 1.33833e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1209 | 2.1209 | 2.1209 | 0.0 | 89.07 Neigh | 0.05004 | 0.05004 | 0.05004 | 0.0 | 2.10 Comm | 0.050205 | 0.050205 | 0.050205 | 0.0 | 2.11 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.01 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.05 Other | | 0.1583 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 1396139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396139 -507.44602 -507.44602 140.49215 21.691092 16.937819 382.84755 -507.44602 0 1396200 -507.44655 -507.44655 10.326373 10.360856 8.7781591 11.840105 -507.44655 0 1396300 -507.44656 -507.44656 -1.4159723 -0.95489848 -0.60954162 -2.6834768 -507.44656 0 1396400 -507.44656 -507.44656 0.090574255 0.80054849 -0.88462971 0.35580398 -507.44656 0 1396500 -507.44656 -507.44656 0.12143591 0.14042386 0.13872943 0.085154449 -507.44656 0 1396600 -507.44656 -507.44656 0.00073329619 0.0004706217 -0.00012671648 0.0018559834 -507.44656 0 1396700 -507.44656 -507.44656 -1.8222009e-05 5.6164193e-06 -4.1732458e-05 -1.8549987e-05 -507.44656 0 1396725 -507.44656 -507.44656 -3.542771e-06 3.6441515e-06 4.7286589e-05 -6.1559054e-05 -507.44656 0 Loop time of 1.41712 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.446016357 -507.446556465 -507.446556465 Force two-norm initial, final = 0.315938 6.1593e-08 Force max component initial, final = 0.302506 4.86426e-08 Final line search alpha, max atom move = 1 4.86426e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2623 | 1.2623 | 1.2623 | 0.0 | 89.07 Neigh | 0.028424 | 0.028424 | 0.028424 | 0.0 | 2.01 Comm | 0.030081 | 0.030081 | 0.030081 | 0.0 | 2.12 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.05 Other | | 0.09546 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 1396725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396725 -507.42552 -507.42552 81.045251 31.793255 9.7852136 201.55728 -507.42552 0 1396800 -507.42565 -507.42565 -3.3149168 1.3556093 -7.1748289 -4.125531 -507.42565 0 1396900 -507.42565 -507.42565 -1.747626 -1.2535508 -1.7884364 -2.2008909 -507.42565 0 1397000 -507.42565 -507.42565 -0.068471389 -0.024013365 -0.060199697 -0.1212011 -507.42565 0 1397100 -507.42565 -507.42565 0.64468853 0.78397968 1.3365298 -0.18644386 -507.42565 0 1397200 -507.42565 -507.42565 0.00043772134 -0.010346424 -0.0004000578 0.012059646 -507.42565 0 1397300 -507.42565 -507.42565 -1.7899459e-05 -5.3582112e-05 1.3435238e-06 -1.4597889e-06 -507.42565 0 1397400 -507.42565 -507.42565 6.6255778e-09 -2.3256484e-08 -1.2121454e-07 1.6434775e-07 -507.42565 0 1397480 -507.42565 -507.42565 8.3223343e-09 -6.8978227e-09 3.7704913e-09 2.8094334e-08 -507.42565 0 Loop time of 1.80407 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.425523015 -507.425652879 -507.425652879 Force two-norm initial, final = 0.16634 4.94962e-11 Force max component initial, final = 0.159288 2.22031e-11 Final line search alpha, max atom move = 1 2.22031e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6275 | 1.6275 | 1.6275 | 0.0 | 90.21 Neigh | 0.016603 | 0.016603 | 0.016603 | 0.0 | 0.92 Comm | 0.037652 | 0.037652 | 0.037652 | 0.0 | 2.09 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.05 Other | | 0.1212 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 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 : 1397480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397480 -507.42134 -507.42134 13.096689 23.104974 -0.93012181 17.115215 -507.42134 0 1397500 -507.42136 -507.42136 0.52482547 -14.241693 10.119057 5.6971122 -507.42136 0 1397600 -507.42136 -507.42136 0.37467917 -0.69005888 1.0037157 0.81038075 -507.42136 0 1397700 -507.42136 -507.42136 -0.24043066 -0.59608285 0.29516862 -0.42037773 -507.42136 0 1397800 -507.42136 -507.42136 0.88260334 1.0315123 0.56123618 1.0550616 -507.42136 0 1397900 -507.42136 -507.42136 0.00014729565 -0.00068489749 -0.00021794105 0.0013447255 -507.42136 0 1398000 -507.42136 -507.42136 3.0643474e-05 -4.5895386e-05 0.00014393673 -6.1109253e-06 -507.42136 0 1398100 -507.42136 -507.42136 9.6550052e-07 6.5730135e-06 -2.5671636e-06 -1.1093483e-06 -507.42136 0 1398200 -507.42136 -507.42136 7.1125328e-09 7.3562429e-08 -1.8351078e-09 -5.0389722e-08 -507.42136 0 1398215 -507.42136 -507.42136 4.5987752e-08 1.2245662e-07 7.3679039e-09 8.1387314e-09 -507.42136 0 Loop time of 1.74552 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 = -507.421343149 -507.421362148 -507.421362148 Force two-norm initial, final = 0.0303131 9.75369e-11 Force max component initial, final = 0.0182613 9.67849e-11 Final line search alpha, max atom move = 1 9.67849e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5813 | 1.5813 | 1.5813 | 0.0 | 90.59 Neigh | 0.009043 | 0.009043 | 0.009043 | 0.0 | 0.52 Comm | 0.036001 | 0.036001 | 0.036001 | 0.0 | 2.06 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.06 Other | | 0.1179 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1398215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398215 -507.43476 -507.43476 -58.397995 9.9866366 -15.249702 -169.93092 -507.43476 0 1398300 -507.43499 -507.43499 -13.587938 -14.090201 -8.0538504 -18.619763 -507.43499 0 1398400 -507.43499 -507.43499 -0.6076478 0.76601148 -1.9614357 -0.62751914 -507.43499 0 1398500 -507.43499 -507.43499 -1.2618446 0.036250653 -2.53963 -1.2821545 -507.43499 0 1398600 -507.43499 -507.43499 0.049104055 0.22473753 -0.14707406 0.069648696 -507.43499 0 1398700 -507.43499 -507.43499 -0.00027241867 -0.00031523831 -0.00033397219 -0.00016804552 -507.43499 0 1398800 -507.43499 -507.43499 -1.4935979e-06 -1.4204773e-06 -1.2646807e-06 -1.7956359e-06 -507.43499 0 1398868 -507.43499 -507.43499 -3.3002248e-08 -4.3178353e-08 -5.6850955e-08 1.0225645e-09 -507.43499 0 Loop time of 1.58036 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.434756238 -507.434992201 -507.434992201 Force two-norm initial, final = 0.150038 6.04857e-11 Force max component initial, final = 0.134307 4.49289e-11 Final line search alpha, max atom move = 1 4.49289e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3925 | 1.3925 | 1.3925 | 0.0 | 88.11 Neigh | 0.047816 | 0.047816 | 0.047816 | 0.0 | 3.03 Comm | 0.034295 | 0.034295 | 0.034295 | 0.0 | 2.17 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.05 Other | | 0.1047 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1398868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398868 -507.46713 -507.46713 -88.529706 86.379033 -26.963456 -325.00469 -507.46713 0 1398900 -507.46775 -507.46775 10.033152 69.013942 -29.127169 -9.7873186 -507.46775 0 1399000 -507.46781 -507.46781 -0.65513963 2.7092298 -1.8264808 -2.8481678 -507.46781 0 1399100 -507.46781 -507.46781 0.095222018 0.15526632 0.33704154 -0.2066418 -507.46781 0 1399200 -507.46781 -507.46781 0.012204036 0.021880062 -0.0074607464 0.022192792 -507.46781 0 1399300 -507.46781 -507.46781 0.00097646321 0.0041497403 -0.0017520866 0.00053173595 -507.46781 0 1399400 -507.46781 -507.46781 0.00013389787 0.00017998596 0.00011169153 0.00011001612 -507.46781 0 1399500 -507.46781 -507.46781 4.1323983e-08 5.4185987e-08 2.2428553e-08 4.7357411e-08 -507.46781 0 1399591 -507.46781 -507.46781 4.3261777e-09 1.3249092e-08 2.0273061e-09 -2.2978654e-09 -507.46781 0 Loop time of 1.7161 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.467127208 -507.467809433 -507.467809433 Force two-norm initial, final = 0.287178 1.16123e-11 Force max component initial, final = 0.256846 1.04687e-11 Final line search alpha, max atom move = 1 1.04687e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.523 | 1.523 | 1.523 | 0.0 | 88.75 Neigh | 0.041382 | 0.041382 | 0.041382 | 0.0 | 2.41 Comm | 0.036909 | 0.036909 | 0.036909 | 0.0 | 2.15 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.05 Other | | 0.1137 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399591 -507.51762 -507.51762 -77.649428 237.43122 -31.131903 -439.2476 -507.51762 0 1399600 -507.51846 -507.51846 -126.11198 21.971039 -256.05517 -144.25182 -507.51846 0 1399700 -507.51879 -507.51879 20.206057 24.739252 29.679767 6.1991506 -507.51879 0 1399800 -507.51881 -507.51881 -2.4895101 -3.0831208 -9.7134644 5.3280549 -507.51881 0 1399900 -507.51882 -507.51882 -1.7187823 2.2844138 -2.6808819 -4.7598789 -507.51882 0 1400000 -507.51882 -507.51882 -0.64144492 -0.72848184 -0.18130475 -1.0145482 -507.51882 0 1400100 -507.51882 -507.51882 9.3392834e-05 -0.0023615036 0.00087310825 0.0017685738 -507.51882 0 1400200 -507.51882 -507.51882 0.00024238703 0.00036387804 3.9532081e-05 0.00032375098 -507.51882 0 1400300 -507.51882 -507.51882 2.1665604e-06 -3.5068929e-06 -2.3273956e-06 1.233397e-05 -507.51882 0 1400400 -507.51882 -507.51882 3.3369689e-08 3.4826172e-08 2.5117814e-08 4.0165081e-08 -507.51882 0 1400461 -507.51882 -507.51882 -8.6502506e-09 -2.1688547e-08 -1.3929054e-08 9.6668493e-09 -507.51882 0 Loop time of 2.1097 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.51761627 -507.518815976 -507.518815976 Force two-norm initial, final = 0.419185 2.24168e-11 Force max component initial, final = 0.347071 1.71328e-11 Final line search alpha, max atom move = 1 1.71328e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8297 | 1.8297 | 1.8297 | 0.0 | 86.73 Neigh | 0.092935 | 0.092935 | 0.092935 | 0.0 | 4.41 Comm | 0.047382 | 0.047382 | 0.047382 | 0.0 | 2.25 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.05 Other | | 0.1383 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 106 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 : 1400461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400461 -507.58387 -507.58387 -61.294247 379.97655 -29.467808 -534.39148 -507.58387 0 1400500 -507.58552 -507.58552 14.838398 -27.920549 24.827586 47.608157 -507.58552 0 1400600 -507.58562 -507.58562 -6.3072722 -12.285312 -5.3950302 -1.2414748 -507.58562 0 1400700 -507.58562 -507.58562 1.0587859 1.8632796 3.9951619 -2.6820839 -507.58562 0 1400800 -507.58562 -507.58562 0.65517589 0.39874416 1.6336399 -0.066856412 -507.58562 0 1400900 -507.58562 -507.58562 0.00056685502 0.00077171186 0.00065024733 0.00027860585 -507.58562 0 1401000 -507.58562 -507.58562 3.3072457e-05 1.9369743e-05 -5.8459474e-06 8.5693576e-05 -507.58562 0 1401100 -507.58562 -507.58562 7.4749134e-07 2.7184232e-06 -3.6872809e-07 -1.0722108e-07 -507.58562 0 1401193 -507.58562 -507.58562 1.7111721e-08 9.8512039e-10 3.836199e-08 1.1988054e-08 -507.58562 0 Loop time of 1.76096 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.583866757 -507.585617672 -507.585617672 Force two-norm initial, final = 0.544691 3.32662e-11 Force max component initial, final = 0.422165 3.03014e-11 Final line search alpha, max atom move = 1 3.03014e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5468 | 1.5468 | 1.5468 | 0.0 | 87.84 Neigh | 0.057162 | 0.057162 | 0.057162 | 0.0 | 3.25 Comm | 0.038854 | 0.038854 | 0.038854 | 0.0 | 2.21 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.06 Other | | 0.117 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1401193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401193 -507.66359 -507.66359 -72.058732 445.38627 -34.480757 -627.08171 -507.66359 0 1401200 -507.66512 -507.66512 8.1035921 -14.323848 81.479241 -42.844617 -507.66512 0 1401300 -507.66579 -507.66579 -18.463244 -45.105486 -26.912942 16.628698 -507.66579 0 1401400 -507.66583 -507.66583 1.0859134 -0.99106196 5.0461473 -0.79734511 -507.66583 0 1401500 -507.66583 -507.66583 0.45820775 0.11005031 -0.51299321 1.7775661 -507.66583 0 1401600 -507.66583 -507.66583 -0.011392678 -0.30644808 0.077964491 0.19430556 -507.66583 0 1401700 -507.66583 -507.66583 -0.00079877108 0.00098649681 0.0044184412 -0.0078012513 -507.66583 0 1401800 -507.66583 -507.66583 -0.00040974544 -0.0013024486 -0.00092790353 0.0010011158 -507.66583 0 1401900 -507.66583 -507.66583 -3.5328281e-05 -4.0438322e-05 -3.1894935e-05 -3.3651585e-05 -507.66583 0 1402000 -507.66583 -507.66583 -2.3006864e-07 6.348164e-08 -7.2720364e-07 -2.6483929e-08 -507.66583 0 1402100 -507.66583 -507.66583 -2.1378464e-09 -3.0127719e-09 -7.9627985e-10 -2.6044873e-09 -507.66583 0 1402164 -507.66583 -507.66583 -4.5100866e-10 -1.0712369e-09 -5.5128111e-09 5.2310221e-09 -507.66583 0 Loop time of 2.42726 on 1 procs for 971 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.663586157 -507.66583168 -507.66583168 Force two-norm initial, final = 0.636636 6.83565e-12 Force max component initial, final = 0.495284 4.35352e-12 Final line search alpha, max atom move = 1 4.35352e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0267 | 2.0267 | 2.0267 | 0.0 | 83.50 Neigh | 0.18678 | 0.18678 | 0.18678 | 0.0 | 7.70 Comm | 0.058184 | 0.058184 | 0.058184 | 0.0 | 2.40 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 0.05 Other | | 0.154 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 204 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 : 1402164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402164 -507.75187 -507.75187 7.4800197 581.97987 -15.538205 -544.0016 -507.75187 0 1402200 -507.75326 -507.75326 -18.944687 -12.275118 -22.070028 -22.488915 -507.75326 0 1402300 -507.75337 -507.75337 1.7919395 -0.83130833 0.14324478 6.0638819 -507.75337 0 1402400 -507.75337 -507.75337 0.14349611 1.1866113 -1.332581 0.57645807 -507.75337 0 1402500 -507.75337 -507.75337 -0.3750306 -0.068602353 -0.48505787 -0.57143159 -507.75337 0 1402600 -507.75337 -507.75337 -0.0037375852 -0.0037674325 0.0017408267 -0.0091861497 -507.75337 0 1402700 -507.75337 -507.75337 -9.0394945e-06 -1.6250796e-05 -1.4164678e-05 3.29699e-06 -507.75337 0 1402800 -507.75337 -507.75337 -1.6432895e-06 -7.8496182e-07 -2.4856928e-06 -1.6592139e-06 -507.75337 0 1402896 -507.75337 -507.75337 2.4347732e-09 -3.8424174e-10 2.0384499e-09 5.6501115e-09 -507.75337 0 Loop time of 1.73237 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.751869166 -507.753367459 -507.753367459 Force two-norm initial, final = 0.648258 5.00313e-12 Force max component initial, final = 0.459558 4.46224e-12 Final line search alpha, max atom move = 1 4.46224e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5356 | 1.5356 | 1.5356 | 0.0 | 88.64 Neigh | 0.041257 | 0.041257 | 0.041257 | 0.0 | 2.38 Comm | 0.037389 | 0.037389 | 0.037389 | 0.0 | 2.16 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.05 Other | | 0.117 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402896 -507.83657 -507.83657 111.39983 703.44242 21.727931 -390.97086 -507.83657 0 1402900 -507.83696 -507.83696 -608.30699 -531.31656 -594.92514 -698.67928 -507.83696 0 1403000 -507.83731 -507.83731 0.43479109 0.79789579 -0.17115193 0.67762941 -507.83731 0 1403100 -507.83731 -507.83731 0.44416801 1.1292011 0.67966453 -0.47636163 -507.83731 0 1403200 -507.83731 -507.83731 0.19184283 0.20325863 0.74766481 -0.37539496 -507.83731 0 1403300 -507.83731 -507.83731 -0.023334804 -0.002871566 -0.1140197 0.04688685 -507.83731 0 1403400 -507.83731 -507.83731 -0.049214709 -0.082828763 0.11859515 -0.18341051 -507.83731 0 1403500 -507.83731 -507.83731 -0.017500225 -0.039102377 0.03460688 -0.048005178 -507.83731 0 1403600 -507.83731 -507.83731 -0.0017418215 0.0053480538 -0.040999286 0.030425767 -507.83731 0 1403700 -507.83731 -507.83731 -2.0207295e-06 -3.3984592e-06 -5.5866446e-07 -2.105065e-06 -507.83731 0 1403788 -507.83731 -507.83731 -8.1555247e-09 -9.0681735e-09 -7.6097873e-09 -7.7886133e-09 -507.83731 0 Loop time of 2.09813 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.836568362 -507.837311202 -507.837311202 Force two-norm initial, final = 0.64421 1.35043e-11 Force max component initial, final = 0.555405 7.15765e-12 Final line search alpha, max atom move = 1 7.15765e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8728 | 1.8728 | 1.8728 | 0.0 | 89.26 Neigh | 0.036418 | 0.036418 | 0.036418 | 0.0 | 1.74 Comm | 0.045236 | 0.045236 | 0.045236 | 0.0 | 2.16 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.06 Other | | 0.1422 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 1403788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403788 -507.91032 -507.91032 130.8105 687.87388 42.25688 -337.69927 -507.91032 0 1403800 -507.9108 -507.9108 -43.433352 -67.948017 -54.547501 -7.8045391 -507.9108 0 1403900 -507.91089 -507.91089 8.9592752 -5.1911536 -1.5040307 33.57301 -507.91089 0 1404000 -507.9109 -507.9109 7.0964442 5.4671817 5.7990912 10.02306 -507.9109 0 1404100 -507.9109 -507.9109 -1.542432 -0.67600761 -0.71681597 -3.2344724 -507.9109 0 1404200 -507.9109 -507.9109 -0.17291959 -0.063121194 -0.22875655 -0.22688104 -507.9109 0 1404300 -507.9109 -507.9109 -0.10766692 -0.3349959 0.13798436 -0.12598922 -507.9109 0 1404400 -507.9109 -507.9109 -0.0056908341 0.0085680998 -0.016286024 -0.0093545785 -507.9109 0 1404500 -507.9109 -507.9109 -0.00021049152 -0.00035539191 -0.00023893219 -3.7150446e-05 -507.9109 0 1404600 -507.9109 -507.9109 -2.1390688e-07 -2.2057229e-06 -3.6579681e-06 5.2219703e-06 -507.9109 0 1404700 -507.9109 -507.9109 -9.0943247e-10 -4.9675715e-09 2.1965755e-09 4.2698602e-11 -507.9109 0 1404798 -507.9109 -507.9109 4.5725955e-09 -4.6576811e-09 1.0458916e-09 1.7329576e-08 -507.9109 0 Loop time of 2.58721 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.910320646 -507.910902534 -507.910902534 Force two-norm initial, final = 0.612511 1.46032e-11 Force max component initial, final = 0.543105 1.36852e-11 Final line search alpha, max atom move = 1 1.36852e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1141 | 2.1141 | 2.1141 | 0.0 | 81.71 Neigh | 0.24526 | 0.24526 | 0.24526 | 0.0 | 9.48 Comm | 0.064365 | 0.064365 | 0.064365 | 0.0 | 2.49 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0013175 | 0.0013175 | 0.0013175 | 0.0 | 0.05 Other | | 0.1619 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 Neighbor list builds = 276 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404798 -507.97098 -507.97098 78.592106 553.51352 34.631597 -352.3688 -507.97098 0 1404800 -507.97107 -507.97107 37.197275 3.9641539 15.838568 91.789104 -507.97107 0 1404900 -507.9716 -507.9716 -22.59313 -25.620788 -28.04476 -14.113841 -507.9716 0 1405000 -507.97162 -507.97162 2.7101173 8.6474523 9.5663907 -10.083491 -507.97162 0 1405100 -507.97162 -507.97162 -1.9391448 -2.3954007 -3.199097 -0.22293661 -507.97162 0 1405200 -507.97162 -507.97162 -0.27277821 -0.10772396 -0.46531562 -0.24529503 -507.97162 0 1405300 -507.97162 -507.97162 0.0049198401 -0.02335787 -0.0027688789 0.040886269 -507.97162 0 1405400 -507.97162 -507.97162 7.0623257e-05 0.0010916371 -0.00035238086 -0.00052738646 -507.97162 0 1405500 -507.97162 -507.97162 -5.8771556e-06 -8.2831169e-06 -4.1511926e-06 -5.1971575e-06 -507.97162 0 1405600 -507.97162 -507.97162 -2.22152e-09 1.543756e-08 3.0365222e-08 -5.2467343e-08 -507.97162 0 1405700 -507.97162 -507.97162 -1.5148397e-08 -6.2378739e-09 -1.7810762e-08 -2.1396556e-08 -507.97162 0 1405800 -507.97162 -507.97162 3.8710082e-09 1.8593715e-09 8.1549221e-09 1.5987311e-09 -507.97162 0 1405900 -507.97162 -507.97162 -3.0755791e-10 1.9079349e-09 -1.8288321e-09 -1.0017765e-09 -507.97162 0 1405905 -507.97162 -507.97162 2.7761721e-09 2.5356551e-09 2.3481328e-09 3.4447285e-09 -507.97162 0 Loop time of 2.75656 on 1 procs for 1107 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.970983899 -507.971623463 -507.971623463 Force two-norm initial, final = 0.527343 4.05973e-12 Force max component initial, final = 0.437025 2.72024e-12 Final line search alpha, max atom move = 1 2.72024e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3008 | 2.3008 | 2.3008 | 0.0 | 83.47 Neigh | 0.21246 | 0.21246 | 0.21246 | 0.0 | 7.71 Comm | 0.066067 | 0.066067 | 0.066067 | 0.0 | 2.40 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 0.05 Other | | 0.1755 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37174 ave 37174 max 37174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37174 Ave neighs/atom = 320.466 Neighbor list builds = 231 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405905 -508.01752 -508.01752 7.6907649 348.96288 22.589075 -348.47966 -508.01752 0 1406000 -508.01811 -508.01811 0.51457394 0.93299287 1.1517176 -0.54098864 -508.01811 0 1406100 -508.01811 -508.01811 -1.6341648 -2.5492168 -0.9043796 -1.4488981 -508.01811 0 1406200 -508.01811 -508.01811 0.17932679 -0.4701082 0.35449717 0.65359139 -508.01811 0 1406300 -508.01811 -508.01811 -0.014952867 -0.025309494 0.047631527 -0.067180633 -508.01811 0 1406400 -508.01811 -508.01811 0.011452746 0.0077211588 0.012225144 0.014411935 -508.01811 0 1406500 -508.01811 -508.01811 0.00013901792 9.2202952e-05 0.00015909279 0.00016575802 -508.01811 0 1406600 -508.01811 -508.01811 -5.4358851e-08 -8.0673504e-09 -7.5591769e-09 -1.4745003e-07 -508.01811 0 1406700 -508.01811 -508.01811 -5.4639898e-09 2.711671e-10 -9.6649684e-09 -6.9981682e-09 -508.01811 0 1406741 -508.01811 -508.01811 -4.0949918e-09 -6.7381171e-09 -4.8686762e-09 -6.7818196e-10 -508.01811 0 Loop time of 1.97921 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.017519344 -508.018112151 -508.018112151 Force two-norm initial, final = 0.400335 1.02919e-11 Force max component initial, final = 0.275515 5.31872e-12 Final line search alpha, max atom move = 1 5.31872e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7569 | 1.7569 | 1.7569 | 0.0 | 88.77 Neigh | 0.044343 | 0.044343 | 0.044343 | 0.0 | 2.24 Comm | 0.042999 | 0.042999 | 0.042999 | 0.0 | 2.17 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.05 Other | | 0.1336 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38446 ave 38446 max 38446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38446 Ave neighs/atom = 331.431 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 : 1406741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406741 -508.04833 -508.04833 -19.642179 140.30842 34.732867 -233.96782 -508.04833 0 1406800 -508.04857 -508.04857 12.607037 16.487357 21.957299 -0.62354417 -508.04857 0 1406900 -508.04859 -508.04859 0.077453167 0.02802599 -0.32972102 0.53405453 -508.04859 0 1407000 -508.04859 -508.04859 1.0036411 1.7713698 0.061417538 1.1781361 -508.04859 0 1407100 -508.04859 -508.04859 0.036388595 0.53881532 1.460063 -1.8897125 -508.04859 0 1407200 -508.04859 -508.04859 0.082030566 0.1594637 0.012405919 0.074222078 -508.04859 0 1407300 -508.04859 -508.04859 0.0072286792 0.015887401 -0.0023398562 0.0081384933 -508.04859 0 1407384 -508.04859 -508.04859 0.0047862157 0.0086869972 0.0016819865 0.0039896634 -508.04859 0 Loop time of 1.52326 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.048329307 -508.048587576 -508.048587576 Force two-norm initial, final = 0.225431 1.84915e-05 Force max component initial, final = 0.184711 6.85732e-06 Final line search alpha, max atom move = 1 6.85732e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3333 | 1.3333 | 1.3333 | 0.0 | 87.53 Neigh | 0.05414 | 0.05414 | 0.05414 | 0.0 | 3.55 Comm | 0.033802 | 0.033802 | 0.033802 | 0.0 | 2.22 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.06 Other | | 0.1009 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37186 ave 37186 max 37186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37186 Ave neighs/atom = 320.569 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407384 -508.06115 -508.06115 3.5385953 -35.562805 60.965009 -14.786417 -508.06115 0 1407400 -508.06116 -508.06116 -1.1233908 -0.86702367 -0.63096987 -1.8721789 -508.06116 0 1407500 -508.06117 -508.06117 -0.76560762 -0.54497296 -0.76966223 -0.98218768 -508.06117 0 1407600 -508.06117 -508.06117 -0.27493975 -0.1295502 -0.4672963 -0.22797275 -508.06117 0 1407700 -508.06117 -508.06117 -0.54791418 0.077432108 -1.5585009 -0.16267379 -508.06117 0 1407800 -508.06117 -508.06117 -0.00045905922 -0.03417841 0.063804648 -0.031003416 -508.06117 0 1407900 -508.06117 -508.06117 -0.0057680402 -0.0067464889 -0.0040576373 -0.0064999945 -508.06117 0 1408000 -508.06117 -508.06117 -3.960707e-06 1.4146698e-05 -3.6474503e-05 1.0445683e-05 -508.06117 0 1408100 -508.06117 -508.06117 -2.0171897e-06 -2.5887394e-06 -1.2684734e-05 9.2219045e-06 -508.06117 0 1408185 -508.06117 -508.06117 2.7742625e-10 -7.7304022e-09 2.8380082e-09 5.7246727e-09 -508.06117 0 Loop time of 1.85069 on 1 procs for 801 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.061145754 -508.061167865 -508.061167865 Force two-norm initial, final = 0.0596115 9.92223e-12 Force max component initial, final = 0.0481277 6.10275e-12 Final line search alpha, max atom move = 1 6.10275e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6767 | 1.6767 | 1.6767 | 0.0 | 90.60 Neigh | 0.0060782 | 0.0060782 | 0.0060782 | 0.0 | 0.33 Comm | 0.03885 | 0.03885 | 0.03885 | 0.0 | 2.10 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.06 Other | | 0.1278 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408185 -508.05479 -508.05479 21.475628 -215.10513 73.91359 205.61842 -508.05479 0 1408200 -508.05497 -508.05497 11.282407 2.2040102 8.7767073 22.866505 -508.05497 0 1408300 -508.055 -508.055 -5.7938801 -0.66292233 -2.4068223 -14.311896 -508.055 0 1408400 -508.05501 -508.05501 1.8196716 3.2613448 2.1364802 0.061189709 -508.05501 0 1408500 -508.05501 -508.05501 -0.62729444 -1.3411139 -1.3881722 0.84740269 -508.05501 0 1408600 -508.05501 -508.05501 0.018207266 0.052093057 -0.0065190256 0.0090477676 -508.05501 0 1408700 -508.05501 -508.05501 3.9980551e-06 -0.0011522714 -0.00068166216 0.0018459277 -508.05501 0 1408800 -508.05501 -508.05501 -1.1150186e-07 3.0872854e-06 -1.8280501e-06 -1.5937409e-06 -508.05501 0 1408900 -508.05501 -508.05501 2.0302518e-08 3.0211509e-08 4.6707708e-09 2.6025273e-08 -508.05501 0 1408984 -508.05501 -508.05501 4.8666675e-09 4.4761526e-09 7.4236212e-09 2.7002287e-09 -508.05501 0 Loop time of 1.93502 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.054793506 -508.055006943 -508.055006943 Force two-norm initial, final = 0.248832 7.3e-12 Force max component initial, final = 0.169811 5.86033e-12 Final line search alpha, max atom move = 1 5.86033e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6911 | 1.6911 | 1.6911 | 0.0 | 87.40 Neigh | 0.06959 | 0.06959 | 0.06959 | 0.0 | 3.60 Comm | 0.043328 | 0.043328 | 0.043328 | 0.0 | 2.24 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.05 Other | | 0.1297 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 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 : 1408984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408984 -508.03005 -508.03005 -15.218972 -419.01591 49.31889 324.0401 -508.03005 0 1409000 -508.03048 -508.03048 -22.475617 -74.679794 -54.172586 61.42553 -508.03048 0 1409100 -508.03054 -508.03054 1.2308145 -2.0280243 2.9401478 2.7803198 -508.03054 0 1409200 -508.03054 -508.03054 0.060945106 0.37909737 -0.34154929 0.14528724 -508.03054 0 1409300 -508.03054 -508.03054 0.027596113 -0.033645679 0.048877321 0.067556698 -508.03054 0 1409400 -508.03054 -508.03054 0.0043329366 0.0050196252 0.0054046911 0.0025744935 -508.03054 0 1409500 -508.03054 -508.03054 -2.8515364e-08 -1.6835679e-07 5.001622e-08 3.2794479e-08 -508.03054 0 1409600 -508.03054 -508.03054 6.3759133e-09 8.5958976e-09 5.3051939e-09 5.2266484e-09 -508.03054 0 1409677 -508.03054 -508.03054 -1.8451224e-09 3.2717308e-09 8.4928924e-10 -9.6563872e-09 -508.03054 0 Loop time of 1.6663 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 = -508.030050023 -508.030539613 -508.030539613 Force two-norm initial, final = 0.429281 8.6922e-12 Force max component initial, final = 0.330799 7.62252e-12 Final line search alpha, max atom move = 1 7.62252e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4893 | 1.4893 | 1.4893 | 0.0 | 89.38 Neigh | 0.026254 | 0.026254 | 0.026254 | 0.0 | 1.58 Comm | 0.035552 | 0.035552 | 0.035552 | 0.0 | 2.13 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.06 Other | | 0.114 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37230 ave 37230 max 37230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37230 Ave neighs/atom = 320.948 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409677 -507.98795 -507.98795 -86.872944 -589.93166 0.19556915 329.11726 -507.98795 0 1409700 -507.98842 -507.98842 9.8395125 19.124494 -7.2557911 17.649834 -507.98842 0 1409800 -507.98846 -507.98846 -2.9842539 -5.5979492 2.582977 -5.9377894 -507.98846 0 1409900 -507.98846 -507.98846 -0.4558566 -0.22079929 -0.41999081 -0.72677971 -507.98846 0 1410000 -507.98846 -507.98846 -0.11299913 -0.3914897 -0.070876607 0.12336892 -507.98846 0 1410100 -507.98846 -507.98846 -2.0464614e-05 0.00042755826 -0.00089444842 0.00040549632 -507.98846 0 1410200 -507.98846 -507.98846 2.0184704e-08 -1.0177534e-07 2.0998145e-07 -4.7652e-08 -507.98846 0 1410297 -507.98846 -507.98846 3.632969e-09 -9.5355393e-09 -1.502826e-09 2.1937272e-08 -507.98846 0 Loop time of 1.47502 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.987948003 -507.988460573 -507.988460573 Force two-norm initial, final = 0.541161 2.22013e-11 Force max component initial, final = 0.465747 1.73164e-11 Final line search alpha, max atom move = 1 1.73164e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3179 | 1.3179 | 1.3179 | 0.0 | 89.35 Neigh | 0.023302 | 0.023302 | 0.023302 | 0.0 | 1.58 Comm | 0.031945 | 0.031945 | 0.031945 | 0.0 | 2.17 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.05 Other | | 0.1009 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 1410297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410297 -507.92849 -507.92849 -139.54619 -692.05962 -26.532852 299.95391 -507.92849 0 1410300 -507.92861 -507.92861 2.7831627 150.25133 -134.4322 -7.4696448 -507.92861 0 1410400 -507.92894 -507.92894 -2.4679251 -0.86851451 -1.2421225 -5.2931382 -507.92894 0 1410500 -507.92894 -507.92894 -1.0374357 -1.6262335 -0.29825473 -1.1878187 -507.92894 0 1410600 -507.92894 -507.92894 -0.8700543 -1.1259561 -0.40550967 -1.0786972 -507.92894 0 1410700 -507.92894 -507.92894 -0.31282931 -0.32002347 0.12841091 -0.74687539 -507.92894 0 1410800 -507.92894 -507.92894 -0.15446502 0.43559468 -0.2244739 -0.67451584 -507.92894 0 1410900 -507.92894 -507.92894 -0.084173368 -0.060069173 -0.024083269 -0.16836766 -507.92894 0 1411000 -507.92894 -507.92894 0.011342388 0.020636556 0.025472387 -0.012081778 -507.92894 0 1411100 -507.92894 -507.92894 -2.4873268e-05 -0.00015286072 -4.4748123e-05 0.00012298904 -507.92894 0 1411200 -507.92894 -507.92894 -9.926055e-09 1.8815989e-07 -2.0460479e-07 -1.3333263e-08 -507.92894 0 1411300 -507.92894 -507.92894 4.5863479e-09 6.2086816e-09 5.1711608e-09 2.3792013e-09 -507.92894 0 1411313 -507.92894 -507.92894 4.6577409e-09 1.2601892e-08 2.4720413e-09 -1.1007101e-09 -507.92894 0 Loop time of 2.41949 on 1 procs for 1016 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.928493383 -507.928941177 -507.928941177 Force two-norm initial, final = 0.601938 1.48505e-11 Force max component initial, final = 0.54637 9.95135e-12 Final line search alpha, max atom move = 1 9.95135e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1556 | 2.1556 | 2.1556 | 0.0 | 89.09 Neigh | 0.045554 | 0.045554 | 0.045554 | 0.0 | 1.88 Comm | 0.051925 | 0.051925 | 0.051925 | 0.0 | 2.15 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.06 Other | | 0.1648 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 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 : 1411313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411313 -507.99475 -507.99475 -155.46567 -86.414364 159.58371 -539.56636 -507.99475 0 1411400 -507.99574 -507.99574 -10.966011 -3.2361047 -7.3982855 -22.263643 -507.99574 0 1411500 -507.99574 -507.99574 2.1079226 4.5537644 1.2752992 0.49470424 -507.99574 0 1411600 -507.99574 -507.99574 1.089709 1.8593468 -0.55145016 1.9612305 -507.99574 0 1411700 -507.99574 -507.99574 0.17316934 -0.0030999376 0.077264702 0.44534325 -507.99574 0 1411800 -507.99574 -507.99574 0.011784952 -0.023120498 0.031635528 0.026839826 -507.99574 0 1411900 -507.99574 -507.99574 0.024862549 0.012490532 0.022159207 0.039937907 -507.99574 0 1412000 -507.99574 -507.99574 0.0002583116 0.00037203805 0.00011278307 0.00029011368 -507.99574 0 1412100 -507.99574 -507.99574 2.3566665e-08 8.8068063e-08 8.2289664e-08 -9.9657731e-08 -507.99574 0 1412119 -507.99574 -507.99574 -1.0618106e-07 -1.4147947e-07 -1.1854125e-07 -5.8522477e-08 -507.99574 0 Loop time of 1.94053 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.994752932 -507.995743089 -507.995743089 Force two-norm initial, final = 0.468714 1.57124e-10 Force max component initial, final = 0.425959 1.11678e-10 Final line search alpha, max atom move = 1 1.11678e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7175 | 1.7175 | 1.7175 | 0.0 | 88.50 Neigh | 0.049776 | 0.049776 | 0.049776 | 0.0 | 2.57 Comm | 0.04205 | 0.04205 | 0.04205 | 0.0 | 2.17 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.05 Other | | 0.13 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412119 -507.9279 -507.9279 -125.72404 -686.0108 16.258128 292.58057 -507.9279 0 1412200 -507.92831 -507.92831 1.6451744 -2.2108367 3.1792109 3.9671492 -507.92831 0 1412300 -507.92831 -507.92831 2.1066988 2.2109667 1.0635732 3.0455564 -507.92831 0 1412400 -507.92831 -507.92831 0.076126999 0.39296195 -0.59706455 0.4324836 -507.92831 0 1412500 -507.92831 -507.92831 -0.031326949 -0.0044318857 -0.053771672 -0.035777288 -507.92831 0 1412600 -507.92831 -507.92831 -0.021747209 -0.041411865 -0.025504413 0.0016746515 -507.92831 0 1412700 -507.92831 -507.92831 -1.9332579e-05 2.9202856e-05 -6.6613466e-06 -8.0539245e-05 -507.92831 0 1412800 -507.92831 -507.92831 1.5337124e-07 4.7472047e-08 -2.5537978e-07 6.6802145e-07 -507.92831 0 1412807 -507.92831 -507.92831 -3.9369597e-08 5.6142169e-07 -5.0430341e-07 -1.7522707e-07 -507.92831 0 Loop time of 1.62504 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.927903703 -507.928309755 -507.928309755 Force two-norm initial, final = 0.594253 6.16806e-10 Force max component initial, final = 0.541496 4.43259e-10 Final line search alpha, max atom move = 1 4.43259e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4492 | 1.4492 | 1.4492 | 0.0 | 89.18 Neigh | 0.029788 | 0.029788 | 0.029788 | 0.0 | 1.83 Comm | 0.034885 | 0.034885 | 0.034885 | 0.0 | 2.15 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.06 Other | | 0.11 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37454 ave 37454 max 37454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37454 Ave neighs/atom = 322.879 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412807 -507.84639 -507.84639 -27.98349 -572.92067 40.559096 448.41111 -507.84639 0 1412900 -507.84724 -507.84724 -2.8222513 -5.3566926 7.3587804 -10.468842 -507.84724 0 1413000 -507.84724 -507.84724 -1.7315555 -1.0330252 -1.1795274 -2.9821139 -507.84724 0 1413100 -507.84724 -507.84724 -0.0029219886 -0.65175322 -0.21799937 0.86098663 -507.84724 0 1413200 -507.84725 -507.84725 -0.089898701 0.082126231 -0.15485464 -0.19696769 -507.84725 0 1413300 -507.84725 -507.84725 -0.00374775 -0.0079079554 0.021820968 -0.025156262 -507.84725 0 1413400 -507.84725 -507.84725 0.00070138264 -0.0011485388 0.0021105176 0.0011421691 -507.84725 0 1413500 -507.84725 -507.84725 0.0020921998 -0.00020773441 0.0026473078 0.0038370261 -507.84725 0 1413600 -507.84725 -507.84725 3.2545081e-08 -7.3227238e-09 7.2977479e-08 3.1980489e-08 -507.84725 0 1413700 -507.84725 -507.84725 -2.071433e-07 -5.4817904e-07 -3.3759012e-07 2.6433925e-07 -507.84725 0 1413800 -507.84725 -507.84725 1.8335957e-09 2.7896787e-09 8.6011595e-10 1.8509925e-09 -507.84725 0 1413882 -507.84725 -507.84725 6.2023127e-10 -2.3902639e-10 4.8961297e-10 1.6101072e-09 -507.84725 0 Loop time of 2.52195 on 1 procs for 1075 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.846388178 -507.847245144 -507.847245144 Force two-norm initial, final = 0.587797 2.20113e-12 Force max component initial, final = 0.45221 1.27067e-12 Final line search alpha, max atom move = 1 1.27067e-12 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2662 | 2.2662 | 2.2662 | 0.0 | 89.86 Neigh | 0.028167 | 0.028167 | 0.028167 | 0.0 | 1.12 Comm | 0.053296 | 0.053296 | 0.053296 | 0.0 | 2.11 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0014718 | 0.0014718 | 0.0014718 | 0.0 | 0.06 Other | | 0.1725 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413882 -507.76163 -507.76163 129.65749 -362.70286 67.61124 684.06409 -507.76163 0 1413900 -507.76331 -507.76331 -47.284048 -30.240193 -29.216642 -82.395308 -507.76331 0 1414000 -507.76352 -507.76352 9.5921 -5.9716372 0.77754088 33.970396 -507.76352 0 1414100 -507.76353 -507.76353 -0.071678878 1.4069115 0.79253494 -2.4144831 -507.76353 0 1414200 -507.76354 -507.76354 -2.2370261 -0.75433122 0.37744811 -6.3341953 -507.76354 0 1414300 -507.76354 -507.76354 0.024321654 8.6137272e-05 -0.0024455451 0.07532437 -507.76354 0 1414400 -507.76354 -507.76354 0.00023026539 -0.0016007374 0.0019989041 0.00029262945 -507.76354 0 1414500 -507.76354 -507.76354 6.0975713e-08 7.719255e-07 -1.0567271e-06 4.6772872e-07 -507.76354 0 1414600 -507.76354 -507.76354 1.9668526e-07 1.4467218e-07 1.8745697e-07 2.5792663e-07 -507.76354 0 1414666 -507.76354 -507.76354 2.1697599e-08 1.4105447e-08 4.2584277e-08 8.403074e-09 -507.76354 0 Loop time of 2.07333 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.761626374 -507.763535434 -507.763535434 Force two-norm initial, final = 0.639384 3.66879e-11 Force max component initial, final = 0.539956 3.3617e-11 Final line search alpha, max atom move = 1 3.3617e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6674 | 1.6674 | 1.6674 | 0.0 | 80.42 Neigh | 0.22528 | 0.22528 | 0.22528 | 0.0 | 10.87 Comm | 0.052135 | 0.052135 | 0.052135 | 0.0 | 2.51 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.05 Other | | 0.1272 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 248 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414666 -507.68522 -507.68522 174.60746 -250.43154 68.234472 706.01944 -507.68522 0 1414700 -507.68709 -507.68709 -133.25399 -100.21902 -68.870685 -230.67227 -507.68709 0 1414800 -507.6872 -507.6872 8.4846711 4.5146955 5.9079446 15.031373 -507.6872 0 1414900 -507.6872 -507.6872 -0.67060373 -0.63753569 -0.50055779 -0.87371772 -507.6872 0 1415000 -507.6872 -507.6872 -0.1679509 -0.22419551 -0.13253152 -0.14712568 -507.6872 0 1415100 -507.6872 -507.6872 0.00064079788 0.0010453203 7.5549371e-05 0.00080152393 -507.6872 0 1415200 -507.6872 -507.6872 2.7402744e-07 7.1332252e-08 2.0919369e-08 7.298307e-07 -507.6872 0 1415300 -507.6872 -507.6872 -3.2542562e-08 -5.1163445e-08 -7.8911553e-08 3.2447311e-08 -507.6872 0 1415367 -507.6872 -507.6872 2.6481887e-08 3.0219174e-08 1.6639814e-08 3.2586673e-08 -507.6872 0 Loop time of 1.70108 on 1 procs for 701 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.685221812 -507.687199223 -507.687199223 Force two-norm initial, final = 0.620767 3.88653e-11 Force max component initial, final = 0.557384 2.57252e-11 Final line search alpha, max atom move = 1 2.57252e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4774 | 1.4774 | 1.4774 | 0.0 | 86.85 Neigh | 0.073269 | 0.073269 | 0.073269 | 0.0 | 4.31 Comm | 0.038306 | 0.038306 | 0.038306 | 0.0 | 2.25 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.05 Other | | 0.111 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415367 -507.62108 -507.62108 183.42199 -133.27507 65.862686 617.67837 -507.62108 0 1415400 -507.62246 -507.62246 -41.197171 -58.712263 -96.647614 31.768365 -507.62246 0 1415500 -507.62254 -507.62254 -1.5012947 -0.56147185 -3.7926087 -0.14980366 -507.62254 0 1415600 -507.62254 -507.62254 0.036333089 -0.19701182 -0.11705777 0.42306886 -507.62254 0 1415700 -507.62254 -507.62254 -0.005524042 -0.0063965893 -0.0049996575 -0.005175879 -507.62254 0 1415800 -507.62254 -507.62254 -4.0334921e-06 -6.8143405e-05 5.5914444e-05 1.2848435e-07 -507.62254 0 1415900 -507.62254 -507.62254 7.2432772e-08 -4.9146501e-07 4.5095726e-07 2.5780607e-07 -507.62254 0 1416000 -507.62254 -507.62254 3.3998405e-09 -1.4394843e-08 5.4683971e-09 1.9125968e-08 -507.62254 0 1416010 -507.62254 -507.62254 3.884253e-09 4.4742899e-09 1.1316953e-08 -4.1384843e-09 -507.62254 0 Loop time of 1.53446 on 1 procs for 643 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.621077379 -507.622542285 -507.622542285 Force two-norm initial, final = 0.524089 1.053e-11 Force max component initial, final = 0.487749 8.93813e-12 Final line search alpha, max atom move = 1 8.93813e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3585 | 1.3585 | 1.3585 | 0.0 | 88.53 Neigh | 0.038598 | 0.038598 | 0.038598 | 0.0 | 2.52 Comm | 0.033113 | 0.033113 | 0.033113 | 0.0 | 2.16 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.05 Other | | 0.1032 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416010 -507.57229 -507.57229 186.5853 -0.67496478 59.206828 501.22404 -507.57229 0 1416100 -507.5732 -507.5732 -5.4354857 -7.8964157 0.065679846 -8.4757213 -507.5732 0 1416200 -507.57321 -507.57321 0.19190247 0.71168369 0.1249318 -0.26090807 -507.57321 0 1416300 -507.57321 -507.57321 0.438956 0.26956123 0.38038358 0.66692319 -507.57321 0 1416400 -507.57321 -507.57321 0.068647345 0.16226193 0.016525093 0.027155015 -507.57321 0 1416500 -507.57321 -507.57321 -8.5429201e-06 -2.6377719e-05 -1.6715345e-05 1.7464304e-05 -507.57321 0 1416600 -507.57321 -507.57321 3.2054848e-07 -6.566477e-06 7.5414886e-06 -1.3366141e-08 -507.57321 0 1416700 -507.57321 -507.57321 1.2795463e-09 8.4426355e-09 -4.2789483e-09 -3.2504826e-10 -507.57321 0 1416773 -507.57321 -507.57321 1.2320057e-09 3.5532547e-09 2.0610327e-08 -2.0467564e-08 -507.57321 0 Loop time of 1.86125 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.572290126 -507.573206016 -507.573206016 Force two-norm initial, final = 0.415011 2.36269e-11 Force max component initial, final = 0.39588 1.62819e-11 Final line search alpha, max atom move = 1 1.62819e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6569 | 1.6569 | 1.6569 | 0.0 | 89.02 Neigh | 0.038034 | 0.038034 | 0.038034 | 0.0 | 2.04 Comm | 0.039707 | 0.039707 | 0.039707 | 0.0 | 2.13 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.06 Other | | 0.1254 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 1416773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416773 -507.5409 -507.5409 139.96303 45.052629 40.533646 334.30281 -507.5409 0 1416800 -507.54122 -507.54122 -5.3014248 -28.618279 9.880869 2.8331354 -507.54122 0 1416900 -507.54127 -507.54127 -4.1863063 -4.02283 -3.0494264 -5.4866626 -507.54127 0 1417000 -507.54127 -507.54127 2.4202574 2.6657434 3.4080655 1.1869635 -507.54127 0 1417100 -507.54127 -507.54127 0.0071981913 0.01545789 0.0045498764 0.0015868071 -507.54127 0 1417200 -507.54127 -507.54127 -3.1585431e-06 0.00020472543 -0.00021226137 -1.9396864e-06 -507.54127 0 1417300 -507.54127 -507.54127 -2.4302272e-08 -3.8780619e-08 -7.0701096e-08 3.6574899e-08 -507.54127 0 1417400 -507.54127 -507.54127 -5.6021428e-09 -3.6156558e-09 -4.6878141e-09 -8.5029585e-09 -507.54127 0 1417411 -507.54127 -507.54127 -9.9903142e-09 -6.5579712e-09 -8.5964088e-09 -1.4816563e-08 -507.54127 0 Loop time of 1.51099 on 1 procs for 638 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.540900357 -507.541270557 -507.541270557 Force two-norm initial, final = 0.277147 1.45827e-11 Force max component initial, final = 0.264099 1.17055e-11 Final line search alpha, max atom move = 1 1.17055e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3416 | 1.3416 | 1.3416 | 0.0 | 88.79 Neigh | 0.036156 | 0.036156 | 0.036156 | 0.0 | 2.39 Comm | 0.032407 | 0.032407 | 0.032407 | 0.0 | 2.14 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.05 Other | | 0.09988 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 1417411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417411 -507.52647 -507.52647 50.600285 14.568556 11.120588 126.11171 -507.52647 0 1417500 -507.52652 -507.52652 0.41729538 -2.8812511 0.83253573 3.3006015 -507.52652 0 1417600 -507.52652 -507.52652 0.047383257 0.055368094 0.11306685 -0.026285173 -507.52652 0 1417700 -507.52652 -507.52652 0.010301282 0.013422459 0.040765453 -0.023284065 -507.52652 0 1417800 -507.52652 -507.52652 2.4038641e-07 1.1123732e-06 1.2942391e-07 -5.2063792e-07 -507.52652 0 1417900 -507.52652 -507.52652 -2.566896e-09 -1.0934637e-08 -7.4088007e-09 1.064275e-08 -507.52652 0 1417958 -507.52652 -507.52652 2.6792956e-09 5.070831e-09 1.3068889e-09 1.6601669e-09 -507.52652 0 Loop time of 1.297 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.52647322 -507.526518764 -507.526518764 Force two-norm initial, final = 0.102796 6.21781e-12 Force max component initial, final = 0.0996437 4.00676e-12 Final line search alpha, max atom move = 1 4.00676e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1723 | 1.1723 | 1.1723 | 0.0 | 90.39 Neigh | 0.0082159 | 0.0082159 | 0.0082159 | 0.0 | 0.63 Comm | 0.027433 | 0.027433 | 0.027433 | 0.0 | 2.12 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.05 Other | | 0.0882 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417958 -507.52911 -507.52911 -43.153561 -16.214588 -23.85883 -89.387264 -507.52911 0 1418000 -507.52921 -507.52921 -3.2161778 -1.7249775 -3.1577154 -4.7658406 -507.52921 0 1418100 -507.52922 -507.52922 -0.16375306 -0.66237494 -0.19620553 0.36732131 -507.52922 0 1418200 -507.52922 -507.52922 0.29083768 0.4313388 0.10005763 0.34111662 -507.52922 0 1418300 -507.52922 -507.52922 -0.0078668311 -0.0076544546 0.012738213 -0.028684252 -507.52922 0 1418400 -507.52922 -507.52922 0.00067438977 0.00010584688 -0.0018079019 0.0037252243 -507.52922 0 1418500 -507.52922 -507.52922 1.095505e-05 1.3243366e-05 1.0927934e-05 8.6938506e-06 -507.52922 0 1418600 -507.52922 -507.52922 -4.9893393e-09 -2.4615593e-09 3.3331189e-08 -4.5837648e-08 -507.52922 0 1418613 -507.52922 -507.52922 -2.4632606e-08 -4.5115419e-08 -5.903469e-09 -2.2878929e-08 -507.52922 0 Loop time of 1.58817 on 1 procs for 655 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.52911176 -507.529215997 -507.529215997 Force two-norm initial, final = 0.0865484 4.08292e-11 Force max component initial, final = 0.0706306 3.5647e-11 Final line search alpha, max atom move = 1 3.5647e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4235 | 1.4235 | 1.4235 | 0.0 | 89.63 Neigh | 0.022265 | 0.022265 | 0.022265 | 0.0 | 1.40 Comm | 0.033487 | 0.033487 | 0.033487 | 0.0 | 2.11 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.05 Other | | 0.1079 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418613 -507.55033 -507.55033 -117.37867 -8.8182228 -57.980947 -285.33683 -507.55033 0 1418700 -507.55084 -507.55084 4.2271285 7.8203803 1.5050995 3.3559057 -507.55084 0 1418800 -507.55084 -507.55084 0.23696293 -0.66005198 1.2345627 0.13637812 -507.55084 0 1418900 -507.55084 -507.55084 0.57025311 1.5172534 -0.111728 0.30523394 -507.55084 0 1419000 -507.55084 -507.55084 -0.11854292 -0.093854555 -0.073875646 -0.18789856 -507.55084 0 1419100 -507.55084 -507.55084 -1.3727062e-05 -0.00025050517 -0.00010048401 0.00030980799 -507.55084 0 1419200 -507.55084 -507.55084 -1.2443625e-08 2.3014553e-07 -9.4327283e-08 -1.7314912e-07 -507.55084 0 1419300 -507.55084 -507.55084 4.7883864e-09 4.7621902e-09 2.562108e-08 -1.601811e-08 -507.55084 0 1419309 -507.55084 -507.55084 -8.6721212e-09 -1.3655087e-08 -1.7257679e-09 -1.0635509e-08 -507.55084 0 Loop time of 1.7074 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.550327613 -507.550843486 -507.550843486 Force two-norm initial, final = 0.247958 1.55558e-11 Force max component initial, final = 0.225449 1.07876e-11 Final line search alpha, max atom move = 1 1.07876e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5127 | 1.5127 | 1.5127 | 0.0 | 88.60 Neigh | 0.042962 | 0.042962 | 0.042962 | 0.0 | 2.52 Comm | 0.036841 | 0.036841 | 0.036841 | 0.0 | 2.16 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.05 Other | | 0.1138 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 1419309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419309 -507.59024 -507.59024 -133.41638 108.84901 -81.877845 -427.2203 -507.59024 0 1419400 -507.5913 -507.5913 0.35349097 -4.5565603 -12.793154 18.410187 -507.5913 0 1419500 -507.59131 -507.59131 1.3387327 2.6726879 0.83218235 0.5113279 -507.59131 0 1419600 -507.59131 -507.59131 -1.3207128 -0.68243771 -2.3481199 -0.93158071 -507.59131 0 1419700 -507.59131 -507.59131 0.01019115 0.0093055217 0.014533867 0.0067340615 -507.59131 0 1419800 -507.59131 -507.59131 -0.004077867 0.0030619034 -0.0023095536 -0.012985951 -507.59131 0 1419900 -507.59131 -507.59131 -1.9903498e-06 9.9968639e-06 2.8607831e-05 -4.4575744e-05 -507.59131 0 1419902 -507.59131 -507.59131 -6.90159e-06 -5.282526e-06 -8.8531836e-06 -6.5690603e-06 -507.59131 0 Loop time of 1.4668 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.590240327 -507.591305326 -507.591305326 Force two-norm initial, final = 0.377335 1.07169e-08 Force max component initial, final = 0.337498 6.9927e-09 Final line search alpha, max atom move = 1 6.9927e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.281 | 1.281 | 1.281 | 0.0 | 87.33 Neigh | 0.056206 | 0.056206 | 0.056206 | 0.0 | 3.83 Comm | 0.03229 | 0.03229 | 0.03229 | 0.0 | 2.20 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.05 Other | | 0.09641 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419902 -507.64694 -507.64694 -123.29085 254.6597 -94.781355 -529.7509 -507.64694 0 1420000 -507.64855 -507.64855 4.0704038 -22.972147 39.930548 -4.7471902 -507.64855 0 1420100 -507.64856 -507.64856 0.26481463 0.73506896 0.33008108 -0.27070616 -507.64856 0 1420200 -507.64856 -507.64856 -0.28978851 -0.18374381 -0.25441296 -0.43120876 -507.64856 0 1420300 -507.64856 -507.64856 0.60594245 0.41843051 0.67949612 0.71990071 -507.64856 0 1420400 -507.64856 -507.64856 0.0011948385 0.01486987 -0.020135087 0.0088497325 -507.64856 0 1420500 -507.64856 -507.64856 0.00026801364 -0.00019845441 0.00049402217 0.00050847317 -507.64856 0 1420600 -507.64856 -507.64856 2.3982156e-05 1.3008806e-05 3.8320573e-05 2.0617088e-05 -507.64856 0 1420700 -507.64856 -507.64856 -9.7918465e-09 -1.5402422e-08 -1.6063292e-08 2.0901736e-09 -507.64856 0 1420759 -507.64856 -507.64856 -7.8011283e-10 4.1431754e-09 -3.4174615e-09 -3.0660525e-09 -507.64856 0 Loop time of 2.09035 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 = -507.646935407 -507.648561345 -507.648561345 Force two-norm initial, final = 0.496524 5.8484e-12 Force max component initial, final = 0.418406 3.27132e-12 Final line search alpha, max atom move = 1 3.27132e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8387 | 1.8387 | 1.8387 | 0.0 | 87.96 Neigh | 0.069203 | 0.069203 | 0.069203 | 0.0 | 3.31 Comm | 0.045004 | 0.045004 | 0.045004 | 0.0 | 2.15 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.05 Other | | 0.1361 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 1420759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420759 -507.71789 -507.71789 -120.7593 348.90941 -107.78306 -603.40426 -507.71789 0 1420800 -507.71976 -507.71976 -17.190811 -0.027684224 -75.968365 24.423616 -507.71976 0 1420900 -507.7199 -507.7199 5.2678687 1.6501689 -2.8231723 16.976609 -507.7199 0 1421000 -507.71991 -507.71991 4.9485969 2.1990626 5.0680014 7.5787266 -507.71991 0 1421100 -507.71991 -507.71991 0.25427091 1.4302811 0.25593072 -0.92339912 -507.71991 0 1421200 -507.71991 -507.71991 -0.0045007663 0.054760843 -0.049139015 -0.019124127 -507.71991 0 1421239 -507.71991 -507.71991 0.004508651 0.064582794 -0.0040799053 -0.046976936 -507.71991 0 Loop time of 1.29603 on 1 procs for 480 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.717886659 -507.719911217 -507.719911217 Force two-norm initial, final = 0.585036 6.39362e-05 Force max component initial, final = 0.476468 5.09779e-05 Final line search alpha, max atom move = 1 5.09779e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0344 | 1.0344 | 1.0344 | 0.0 | 79.81 Neigh | 0.15075 | 0.15075 | 0.15075 | 0.0 | 11.63 Comm | 0.032948 | 0.032948 | 0.032948 | 0.0 | 2.54 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.04 Other | | 0.07727 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1421239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421239 -507.7969 -507.7969 -8.2503511 541.66668 -92.944557 -473.47318 -507.7969 0 1421300 -507.79806 -507.79806 7.2463885 2.2430478 7.1050802 12.391038 -507.79806 0 1421400 -507.79808 -507.79808 -0.86639393 -0.39736782 -0.96296493 -1.238849 -507.79808 0 1421500 -507.79808 -507.79808 -0.05823854 0.046460403 -0.32627355 0.10509753 -507.79808 0 1421600 -507.79808 -507.79808 -0.0029558952 -0.03094989 -0.051281382 0.073363587 -507.79808 0 1421700 -507.79808 -507.79808 -1.1340635e-07 -2.7847074e-07 -6.7701258e-07 6.1526429e-07 -507.79808 0 1421800 -507.79808 -507.79808 -1.8670532e-08 -2.6393688e-10 -1.5365917e-08 -4.0381741e-08 -507.79808 0 1421861 -507.79808 -507.79808 1.1814721e-10 -3.0110609e-10 -2.0046269e-10 8.5601039e-10 -507.79808 0 Loop time of 1.50585 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.796897647 -507.798078521 -507.798078521 Force two-norm initial, final = 0.589401 1.58624e-12 Force max component initial, final = 0.427618 6.75859e-13 Final line search alpha, max atom move = 1 6.75859e-13 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3303 | 1.3303 | 1.3303 | 0.0 | 88.34 Neigh | 0.044538 | 0.044538 | 0.044538 | 0.0 | 2.96 Comm | 0.032508 | 0.032508 | 0.032508 | 0.0 | 2.16 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.05 Other | | 0.09758 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 1421861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421861 -507.87085 -507.87085 112.08807 700.69868 -54.664717 -309.76976 -507.87085 0 1421900 -507.87135 -507.87135 22.369026 26.464331 14.268686 26.37406 -507.87135 0 1422000 -507.87137 -507.87137 0.072493374 -1.6837725 1.5667284 0.33452425 -507.87137 0 1422100 -507.87137 -507.87137 0.49036986 0.18228309 0.51843454 0.77039195 -507.87137 0 1422200 -507.87137 -507.87137 -0.13865833 -0.66413104 0.43053288 -0.18237683 -507.87137 0 1422300 -507.87137 -507.87137 0.014937893 0.013470613 0.019005259 0.012337805 -507.87137 0 1422346 -507.87137 -507.87137 0.000344652 0.00026194483 0.0004952138 0.00027679736 -507.87137 0 Loop time of 1.19784 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.870854482 -507.871370783 -507.871370783 Force two-norm initial, final = 0.612202 6.89959e-07 Force max component initial, final = 0.553106 3.90949e-07 Final line search alpha, max atom move = 1 3.90949e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0715 | 1.0715 | 1.0715 | 0.0 | 89.45 Neigh | 0.020666 | 0.020666 | 0.020666 | 0.0 | 1.73 Comm | 0.024981 | 0.024981 | 0.024981 | 0.0 | 2.09 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.05 Other | | 0.07991 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422346 -507.93278 -507.93278 146.73275 720.50455 -20.885422 -259.42087 -507.93278 0 1422400 -507.93315 -507.93315 5.5237237 -0.16350638 0.20914263 16.525535 -507.93315 0 1422500 -507.93317 -507.93317 2.0179205 3.5887631 4.2929562 -1.8279576 -507.93317 0 1422600 -507.93317 -507.93317 1.1635218 0.48501284 1.0178482 1.9877045 -507.93317 0 1422700 -507.93317 -507.93317 -1.4044893 -1.97787 -1.1633674 -1.0722305 -507.93317 0 1422800 -507.93317 -507.93317 -0.0013831257 -0.0035953989 0.009736739 -0.010290717 -507.93317 0 1422900 -507.93317 -507.93317 7.4491948e-06 -0.00012635083 8.9197668e-05 5.9500747e-05 -507.93317 0 1423000 -507.93317 -507.93317 1.2302869e-05 -8.0499408e-06 1.7084557e-05 2.7873992e-05 -507.93317 0 1423100 -507.93317 -507.93317 2.1543394e-08 7.1435314e-08 3.7960829e-08 -4.476596e-08 -507.93317 0 1423200 -507.93317 -507.93317 8.0792952e-09 -2.5355208e-09 2.6322987e-09 2.4141108e-08 -507.93317 0 1423300 -507.93317 -507.93317 7.9568516e-10 9.0718939e-09 -2.3787611e-08 1.7102773e-08 -507.93317 0 1423351 -507.93317 -507.93317 -3.382191e-09 -8.0462685e-09 3.8046565e-09 -5.904961e-09 -507.93317 0 Loop time of 2.48327 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.932782498 -507.933171326 -507.933171326 Force two-norm initial, final = 0.608542 9.41995e-12 Force max component initial, final = 0.568742 6.34974e-12 Final line search alpha, max atom move = 1 6.34974e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1523 | 2.1523 | 2.1523 | 0.0 | 86.67 Neigh | 0.11369 | 0.11369 | 0.11369 | 0.0 | 4.58 Comm | 0.055382 | 0.055382 | 0.055382 | 0.0 | 2.23 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.05 Other | | 0.1603 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 1423351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423351 -507.98129 -507.98129 128.56241 644.47389 -7.1862082 -251.60044 -507.98129 0 1423400 -507.98166 -507.98166 -23.191406 -27.262346 6.1198571 -48.43173 -507.98166 0 1423500 -507.98168 -507.98168 0.46657434 0.81905687 -1.3924509 1.9731171 -507.98168 0 1423600 -507.98168 -507.98168 0.4194523 -1.0071158 0.97108198 1.2943907 -507.98168 0 1423700 -507.98168 -507.98168 -0.066812211 -0.64515824 -0.1600061 0.6047277 -507.98168 0 1423800 -507.98168 -507.98168 0.018629022 0.03257939 -0.18848914 0.21179681 -507.98168 0 1423900 -507.98168 -507.98168 0.012632016 -0.0057755478 0.11051201 -0.066840416 -507.98168 0 1424000 -507.98168 -507.98168 0.0027860707 0.0015492191 0.018549648 -0.011740655 -507.98168 0 1424100 -507.98168 -507.98168 -0.00051976903 -0.0046924273 0.0071522896 -0.0040191694 -507.98168 0 1424200 -507.98168 -507.98168 -2.4723369e-06 -2.5159369e-06 -1.9894414e-06 -2.9116325e-06 -507.98168 0 1424300 -507.98168 -507.98168 -2.0366324e-08 -4.3596594e-08 2.5796175e-10 -1.776034e-08 -507.98168 0 1424353 -507.98168 -507.98168 1.4456754e-09 5.4772758e-09 -4.9523767e-09 3.812127e-09 -507.98168 0 Loop time of 2.40086 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.981289694 -507.981676926 -507.981676926 Force two-norm initial, final = 0.550478 7.42266e-12 Force max component initial, final = 0.50874 4.3226e-12 Final line search alpha, max atom move = 1 4.3226e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.158 | 2.158 | 2.158 | 0.0 | 89.88 Neigh | 0.031362 | 0.031362 | 0.031362 | 0.0 | 1.31 Comm | 0.049992 | 0.049992 | 0.049992 | 0.0 | 2.08 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.01 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.05 Other | | 0.1599 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37142 ave 37142 max 37142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37142 Ave neighs/atom = 320.19 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424353 -508.01613 -508.01613 83.521722 490.85794 -16.22362 -224.06916 -508.01613 0 1424400 -508.01643 -508.01643 2.1908628 4.8372079 3.694916 -1.9595354 -508.01643 0 1424500 -508.01644 -508.01644 0.74083062 -0.025752971 0.97377474 1.2744701 -508.01644 0 1424600 -508.01644 -508.01644 -0.0091387852 -0.0079535391 -0.0028936841 -0.016569133 -508.01644 0 1424700 -508.01644 -508.01644 0.00014376325 1.5099481e-05 0.00011166534 0.00030452493 -508.01644 0 1424800 -508.01644 -508.01644 1.2841592e-08 1.6623925e-08 1.2072385e-08 9.8284657e-09 -508.01644 0 1424837 -508.01644 -508.01644 -6.7167378e-09 -1.7980117e-08 1.4898281e-08 -1.7068377e-08 -508.01644 0 Loop time of 1.17452 on 1 procs for 484 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.016132339 -508.016435854 -508.016435854 Force two-norm initial, final = 0.430567 2.43793e-11 Force max component initial, final = 0.387483 1.41904e-11 Final line search alpha, max atom move = 1 1.41904e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.037 | 1.037 | 1.037 | 0.0 | 88.29 Neigh | 0.034773 | 0.034773 | 0.034773 | 0.0 | 2.96 Comm | 0.025242 | 0.025242 | 0.025242 | 0.0 | 2.15 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.05 Other | | 0.07675 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37154 ave 37154 max 37154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37154 Ave neighs/atom = 320.293 Neighbor list builds = 37 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 : 1424837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424837 -508.03578 -508.03578 38.770953 268.94688 -33.880044 -118.75398 -508.03578 0 1424900 -508.03586 -508.03586 -0.40464899 3.1403735 -4.33805 -0.016270458 -508.03586 0 1425000 -508.03586 -508.03586 0.16933109 1.3743407 -1.0235746 0.15722723 -508.03586 0 1425100 -508.03586 -508.03586 0.94199058 1.2996579 -0.23283159 1.7591454 -508.03586 0 1425200 -508.03586 -508.03586 0.91761393 1.4000502 1.3721246 -0.019332979 -508.03586 0 1425300 -508.03586 -508.03586 -0.2304658 -0.19511345 -0.26045718 -0.23582676 -508.03586 0 1425400 -508.03586 -508.03586 -0.034335167 -0.038585804 -0.031509465 -0.032910232 -508.03586 0 1425500 -508.03586 -508.03586 -0.011282445 -0.011321469 -0.01124437 -0.011281497 -508.03586 0 1425600 -508.03586 -508.03586 -4.1027293e-06 2.8703732e-06 1.0867043e-05 -2.6045604e-05 -508.03586 0 1425700 -508.03586 -508.03586 -7.0601746e-10 5.8763792e-09 -1.2917205e-08 4.9227731e-09 -508.03586 0 1425800 -508.03586 -508.03586 6.2991912e-09 3.5415012e-09 1.0294335e-08 5.0617369e-09 -508.03586 0 1425802 -508.03586 -508.03586 -4.6011874e-10 -1.0382917e-10 -1.0921969e-09 -1.8433019e-10 -508.03586 0 Loop time of 2.24782 on 1 procs for 965 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.035775542 -508.035864784 -508.035864784 Force two-norm initial, final = 0.235911 1.70089e-12 Force max component initial, final = 0.212305 8.62215e-13 Final line search alpha, max atom move = 1 8.62215e-13 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0423 | 2.0423 | 2.0423 | 0.0 | 90.86 Neigh | 0.0098546 | 0.0098546 | 0.0098546 | 0.0 | 0.44 Comm | 0.045427 | 0.045427 | 0.045427 | 0.0 | 2.02 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.06 Other | | 0.1487 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37182 ave 37182 max 37182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37182 Ave neighs/atom = 320.534 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425802 -508.03796 -508.03796 40.085918 64.648544 -27.566298 83.175507 -508.03796 0 1425900 -508.03801 -508.03801 0.2606229 -0.28639635 0.35820234 0.71006271 -508.03801 0 1426000 -508.03801 -508.03801 1.2315352 0.29252509 1.4656551 1.9364255 -508.03801 0 1426100 -508.03801 -508.03801 0.63671222 0.3737564 1.0457352 0.49064501 -508.03801 0 1426200 -508.03801 -508.03801 -0.13749625 0.031147467 -0.26502303 -0.1786132 -508.03801 0 1426300 -508.03801 -508.03801 0.3440873 0.27288062 0.44580655 0.31357473 -508.03801 0 1426400 -508.03801 -508.03801 -0.055537366 -0.19973229 0.23017631 -0.19705611 -508.03801 0 1426500 -508.03801 -508.03801 -0.00035578685 0.015024689 -0.039097066 0.023005017 -508.03801 0 1426592 -508.03801 -508.03801 0.0030740389 0.0066493622 7.0902478e-05 0.0025018519 -508.03801 0 Loop time of 1.87532 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.037956095 -508.038013958 -508.038013958 Force two-norm initial, final = 0.091123 6.14182e-06 Force max component initial, final = 0.0656581 5.24905e-06 Final line search alpha, max atom move = 1 5.24905e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7022 | 1.7022 | 1.7022 | 0.0 | 90.77 Neigh | 0.0068963 | 0.0068963 | 0.0068963 | 0.0 | 0.37 Comm | 0.038321 | 0.038321 | 0.038321 | 0.0 | 2.04 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.06 Other | | 0.1266 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37174 ave 37174 max 37174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37174 Ave neighs/atom = 320.466 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426592 -508.02186 -508.02186 62.700937 -106.95663 -8.6887743 303.74821 -508.02186 0 1426600 -508.02218 -508.02218 -33.318464 138.35768 -188.82523 -49.487842 -508.02218 0 1426700 -508.02231 -508.02231 0.073763531 -0.763838 0.81221016 0.17291843 -508.02231 0 1426800 -508.02231 -508.02231 0.17951942 0.43830045 -0.10035973 0.20061755 -508.02231 0 1426900 -508.02231 -508.02231 -0.12578998 -0.23002443 -0.080816222 -0.06652929 -508.02231 0 1427000 -508.02231 -508.02231 0.0020565072 0.051504995 0.0002945775 -0.045630051 -508.02231 0 1427089 -508.02231 -508.02231 -8.3486522e-05 0.001082022 -0.00086062443 -0.00047185718 -508.02231 0 Loop time of 1.19727 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.021863056 -508.022311494 -508.022311494 Force two-norm initial, final = 0.268 1.17274e-06 Force max component initial, final = 0.239786 8.54307e-07 Final line search alpha, max atom move = 1 8.54307e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0614 | 1.0614 | 1.0614 | 0.0 | 88.66 Neigh | 0.031541 | 0.031541 | 0.031541 | 0.0 | 2.63 Comm | 0.025427 | 0.025427 | 0.025427 | 0.0 | 2.12 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.06 Other | | 0.07799 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 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 : 1427089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427089 -507.98827 -507.98827 46.503811 -288.79226 -3.8034777 432.10717 -507.98827 0 1427100 -507.98895 -507.98895 -9.9039807 -2.5531463 -18.453113 -8.7056828 -507.98895 0 1427200 -507.98912 -507.98912 -4.4255511 -2.7740827 -4.4206244 -6.0819461 -507.98912 0 1427300 -507.98912 -507.98912 -0.22832583 -0.18533618 -0.2063797 -0.29326162 -507.98912 0 1427400 -507.98912 -507.98912 -0.47747078 -0.29676049 -0.85456982 -0.28108202 -507.98912 0 1427497 -507.98912 -507.98912 -0.082868231 -0.19427819 0.024078745 -0.078405251 -507.98912 0 Loop time of 1.01144 on 1 procs for 408 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.988271302 -507.98911872 -507.98911872 Force two-norm initial, final = 0.427105 0.000167202 Force max component initial, final = 0.341146 0.000153418 Final line search alpha, max atom move = 1 0.000153418 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88908 | 0.88908 | 0.88908 | 0.0 | 87.90 Neigh | 0.033615 | 0.033615 | 0.033615 | 0.0 | 3.32 Comm | 0.021673 | 0.021673 | 0.021673 | 0.0 | 2.14 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.05 Other | | 0.06638 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 1427497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427497 -507.93781 -507.93781 -19.082153 -471.82358 -22.44946 437.02658 -507.93781 0 1427500 -507.93798 -507.93798 56.427615 337.41347 -422.87672 254.74609 -507.93798 0 1427600 -507.93867 -507.93867 6.4978204 7.6667827 3.1249066 8.701772 -507.93867 0 1427700 -507.93867 -507.93867 -2.5597476 -1.8773393 -2.5226599 -3.2792437 -507.93867 0 1427800 -507.93867 -507.93867 0.84332776 0.40624724 0.53408575 1.5896503 -507.93867 0 1427900 -507.93867 -507.93867 0.013465537 -0.020596701 0.035468484 0.025524827 -507.93867 0 1428000 -507.93867 -507.93867 0.00019943129 0.0015301083 -0.00031523729 -0.00061657716 -507.93867 0 1428071 -507.93867 -507.93867 -9.9004801e-06 -5.6308423e-06 -1.7170022e-05 -6.9005762e-06 -507.93867 0 Loop time of 1.40249 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 = -507.937814372 -507.938674913 -507.938674913 Force two-norm initial, final = 0.522616 1.0992e-07 Force max component initial, final = 0.372537 2.29364e-08 Final line search alpha, max atom move = 1 2.29364e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2341 | 1.2341 | 1.2341 | 0.0 | 87.99 Neigh | 0.046304 | 0.046304 | 0.046304 | 0.0 | 3.30 Comm | 0.030428 | 0.030428 | 0.030428 | 0.0 | 2.17 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.05 Other | | 0.09074 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428071 -507.87066 -507.87066 -97.565929 -626.04669 -56.337558 389.68646 -507.87066 0 1428100 -507.87134 -507.87134 -39.714487 -109.18857 10.315698 -20.270594 -507.87134 0 1428200 -507.87137 -507.87137 -0.087234571 0.098156034 -2.986649 2.6267892 -507.87137 0 1428300 -507.87137 -507.87137 -1.2164387 0.31951886 -2.2905358 -1.678299 -507.87137 0 1428400 -507.87137 -507.87137 0.4110756 -0.024490128 1.1484604 0.10925652 -507.87137 0 1428500 -507.87137 -507.87137 0.010126583 0.0082458446 0.012734006 0.0093998985 -507.87137 0 1428600 -507.87137 -507.87137 0.00067578239 0.00074937394 0.00041546653 0.00086250668 -507.87137 0 1428700 -507.87137 -507.87137 4.7132142e-06 -6.4650973e-06 3.6391264e-06 1.6965614e-05 -507.87137 0 1428800 -507.87137 -507.87137 9.1350046e-08 2.0554477e-08 3.901922e-07 -1.3669654e-07 -507.87137 0 1428817 -507.87137 -507.87137 -1.8550635e-08 -3.2039112e-08 -1.4299853e-08 -9.3129418e-09 -507.87137 0 Loop time of 1.81205 on 1 procs for 746 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.870656939 -507.871373265 -507.871373265 Force two-norm initial, final = 0.594721 3.18695e-11 Force max component initial, final = 0.49433 2.53047e-11 Final line search alpha, max atom move = 1 2.53047e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6293 | 1.6293 | 1.6293 | 0.0 | 89.91 Neigh | 0.023219 | 0.023219 | 0.023219 | 0.0 | 1.28 Comm | 0.037331 | 0.037331 | 0.037331 | 0.0 | 2.06 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.05 Other | | 0.121 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37418 ave 37418 max 37418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37418 Ave neighs/atom = 322.569 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428817 -507.78865 -507.78865 -115.186 -689.77911 -73.767106 417.98822 -507.78865 0 1428900 -507.78949 -507.78949 4.5694386 20.093226 -36.511194 30.126283 -507.78949 0 1429000 -507.78949 -507.78949 -0.065151833 2.6346461 -1.4468919 -1.3832097 -507.78949 0 1429100 -507.78949 -507.78949 -0.019527917 -0.041944734 -0.012000081 -0.0046389347 -507.78949 0 1429200 -507.78949 -507.78949 -0.0050650065 -0.0054667647 -0.0051719009 -0.004556354 -507.78949 0 1429300 -507.78949 -507.78949 -5.5414867e-07 -5.0923372e-07 -5.7452483e-07 -5.7868744e-07 -507.78949 0 1429373 -507.78949 -507.78949 1.1903858e-08 7.0825454e-09 1.6651414e-08 1.1977616e-08 -507.78949 0 Loop time of 1.36346 on 1 procs for 556 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.788652884 -507.789492733 -507.789492733 Force two-norm initial, final = 0.650966 1.74929e-11 Force max component initial, final = 0.544651 1.3147e-11 Final line search alpha, max atom move = 1 1.3147e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1937 | 1.1937 | 1.1937 | 0.0 | 87.55 Neigh | 0.050987 | 0.050987 | 0.050987 | 0.0 | 3.74 Comm | 0.029706 | 0.029706 | 0.029706 | 0.0 | 2.18 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.05 Other | | 0.08824 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429373 -507.69825 -507.69825 -22.132187 -607.4685 -54.82984 595.90178 -507.69825 0 1429400 -507.6998 -507.6998 -6.754402 -8.1886637 -1.111367 -10.963175 -507.6998 0 1429500 -507.6999 -507.6999 -1.1508871 0.40171011 -2.8150667 -1.0393047 -507.6999 0 1429600 -507.6999 -507.6999 0.95440711 0.70663774 0.81016638 1.3464172 -507.6999 0 1429700 -507.6999 -507.6999 0.67106044 0.23379708 0.20641512 1.5729691 -507.6999 0 1429800 -507.6999 -507.6999 -0.069232388 -0.11477857 0.014843629 -0.10776222 -507.6999 0 1429900 -507.6999 -507.6999 -0.0029118074 -0.0012442099 -0.0098092854 0.0023180732 -507.6999 0 1429958 -507.6999 -507.6999 -0.017611435 -0.033584711 -0.016579642 -0.0026699506 -507.6999 0 Loop time of 1.4351 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.698246823 -507.699899365 -507.699899365 Force two-norm initial, final = 0.694055 2.98625e-05 Force max component initial, final = 0.479656 2.65273e-05 Final line search alpha, max atom move = 1 2.65273e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.259 | 1.259 | 1.259 | 0.0 | 87.73 Neigh | 0.049759 | 0.049759 | 0.049759 | 0.0 | 3.47 Comm | 0.03104 | 0.03104 | 0.03104 | 0.0 | 2.16 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.05 Other | | 0.09429 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429958 -507.61075 -507.61075 76.685793 -481.60993 -36.399155 748.06647 -507.61075 0 1430000 -507.61317 -507.61317 -24.316094 -22.6612 -15.698382 -34.588701 -507.61317 0 1430100 -507.61326 -507.61326 0.33455983 -1.0246456 -0.025789172 2.0541143 -507.61326 0 1430200 -507.61326 -507.61326 -0.39952978 -0.4711689 0.13729232 -0.86471277 -507.61326 0 1430300 -507.61326 -507.61326 -0.34842096 -0.26983424 -0.40377154 -0.3716571 -507.61326 0 1430400 -507.61326 -507.61326 -0.0022724268 -0.0017504949 -0.0037862866 -0.001280499 -507.61326 0 1430421 -507.61326 -507.61326 -5.4051746e-05 -0.00017202299 0.00024527396 -0.00023540622 -507.61326 0 Loop time of 1.13464 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.61075096 -507.613256139 -507.613256139 Force two-norm initial, final = 0.732665 3.40818e-07 Force max component initial, final = 0.590728 1.93711e-07 Final line search alpha, max atom move = 1 1.93711e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99643 | 0.99643 | 0.99643 | 0.0 | 87.82 Neigh | 0.039212 | 0.039212 | 0.039212 | 0.0 | 3.46 Comm | 0.024459 | 0.024459 | 0.024459 | 0.0 | 2.16 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.05 Other | | 0.07382 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430421 -507.53303 -507.53303 72.658449 -423.78549 -39.156196 680.91703 -507.53303 0 1430500 -507.53507 -507.53507 11.107081 -1.3639982 6.8998073 27.785435 -507.53507 0 1430600 -507.53508 -507.53508 -0.13630965 -0.66123244 -0.14449224 0.39679573 -507.53508 0 1430700 -507.53508 -507.53508 -0.01118207 -0.026872197 -0.010042883 0.0033688708 -507.53508 0 1430800 -507.53508 -507.53508 9.512703e-05 0.011433731 -0.010784632 -0.00036371847 -507.53508 0 1430900 -507.53508 -507.53508 -9.7740944e-08 3.4456467e-07 6.3793982e-08 -7.0158149e-07 -507.53508 0 1430970 -507.53508 -507.53508 -3.2788637e-09 -4.1982494e-10 -2.342563e-09 -7.074203e-09 -507.53508 0 Loop time of 1.34135 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.533029328 -507.535081841 -507.535081841 Force two-norm initial, final = 0.660824 6.99068e-12 Force max component initial, final = 0.537808 5.58694e-12 Final line search alpha, max atom move = 1 5.58694e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1897 | 1.1897 | 1.1897 | 0.0 | 88.69 Neigh | 0.033524 | 0.033524 | 0.033524 | 0.0 | 2.50 Comm | 0.028562 | 0.028562 | 0.028562 | 0.0 | 2.13 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.05 Other | | 0.0887 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1430970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430970 -507.46652 -507.46652 87.98527 -290.80859 -30.136679 584.90108 -507.46652 0 1431000 -507.46791 -507.46791 -10.566689 13.297022 -27.635173 -17.361916 -507.46791 0 1431100 -507.46799 -507.46799 -2.9593235 -2.4833943 -0.71642196 -5.6781541 -507.46799 0 1431200 -507.468 -507.468 -0.93233197 -1.2863556 -0.68264422 -0.82799611 -507.468 0 1431300 -507.468 -507.468 -1.5565384 -1.0167075 -2.5705448 -1.0823628 -507.468 0 1431400 -507.468 -507.468 0.23989773 0.2096061 0.35055129 0.1595358 -507.468 0 1431500 -507.468 -507.468 0.0041747484 0.0068745297 0.0027785972 0.0028711182 -507.468 0 1431600 -507.468 -507.468 1.1303047e-05 -9.8849038e-05 6.4156433e-05 6.8601747e-05 -507.468 0 1431700 -507.468 -507.468 -6.185635e-06 -2.8593379e-06 -1.0890132e-05 -4.8074349e-06 -507.468 0 1431800 -507.468 -507.468 -1.0478797e-08 -1.6431304e-08 -1.8821146e-08 3.8160593e-09 -507.468 0 1431892 -507.468 -507.468 -4.1585718e-10 -2.9552332e-09 -9.7103025e-10 2.678692e-09 -507.468 0 Loop time of 2.1886 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 = -507.466519504 -507.467996546 -507.467996546 Force two-norm initial, final = 0.539707 3.98052e-12 Force max component initial, final = 0.462061 2.33521e-12 Final line search alpha, max atom move = 1 2.33521e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9673 | 1.9673 | 1.9673 | 0.0 | 89.89 Neigh | 0.028399 | 0.028399 | 0.028399 | 0.0 | 1.30 Comm | 0.045612 | 0.045612 | 0.045612 | 0.0 | 2.08 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.05 Other | | 0.1458 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431892 -507.41425 -507.41425 110.22482 -123.3199 -19.6586 473.65297 -507.41425 0 1431900 -507.41494 -507.41494 -202.44301 -289.65905 60.128965 -377.79895 -507.41494 0 1432000 -507.41519 -507.41519 -0.023083029 -1.5388096 1.4402214 0.029339045 -507.41519 0 1432100 -507.41519 -507.41519 1.1409762 -0.28600658 1.1205494 2.5883857 -507.41519 0 1432200 -507.41519 -507.41519 0.030093769 -0.49243247 0.67383848 -0.091124701 -507.41519 0 1432300 -507.41519 -507.41519 0.43364031 0.81841521 0.28508077 0.19742495 -507.41519 0 1432400 -507.41519 -507.41519 2.8890023e-05 -9.2587369e-06 6.0879408e-06 8.9840864e-05 -507.41519 0 1432500 -507.41519 -507.41519 -7.3980724e-06 -3.0485526e-05 -1.8717384e-05 2.7008692e-05 -507.41519 0 1432563 -507.41519 -507.41519 -9.7628522e-09 -3.4977491e-08 -5.052327e-09 1.0741261e-08 -507.41519 0 Loop time of 1.61889 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.414250831 -507.415186533 -507.415186533 Force two-norm initial, final = 0.406076 4.84977e-11 Force max component initial, final = 0.374248 2.76423e-11 Final line search alpha, max atom move = 1 2.76423e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4422 | 1.4422 | 1.4422 | 0.0 | 89.09 Neigh | 0.033151 | 0.033151 | 0.033151 | 0.0 | 2.05 Comm | 0.034426 | 0.034426 | 0.034426 | 0.0 | 2.13 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.05 Other | | 0.108 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432563 -507.37857 -507.37857 112.33854 5.4873338 -9.7560834 341.28437 -507.37857 0 1432600 -507.379 -507.379 5.2174034 -9.6298863 50.66431 -25.382213 -507.379 0 1432700 -507.37902 -507.37902 0.16258804 0.87114757 -0.16483888 -0.21854458 -507.37902 0 1432800 -507.37902 -507.37902 -0.0005026209 0.080197769 -0.011615983 -0.070089649 -507.37902 0 1432900 -507.37902 -507.37902 0.0054872691 0.01780508 -0.0079176355 0.0065743625 -507.37902 0 1433000 -507.37902 -507.37902 3.0541459e-06 1.5611892e-05 -9.0938955e-06 2.6444412e-06 -507.37902 0 1433100 -507.37902 -507.37902 -2.7862435e-09 -7.0184314e-09 -2.2650477e-09 9.247485e-10 -507.37902 0 1433187 -507.37902 -507.37902 1.1115982e-08 1.4551454e-08 1.2867236e-08 5.9292574e-09 -507.37902 0 Loop time of 1.52418 on 1 procs for 624 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.378565349 -507.379021285 -507.379021285 Force two-norm initial, final = 0.282399 1.67402e-11 Force max component initial, final = 0.26971 1.15012e-11 Final line search alpha, max atom move = 1 1.15012e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3523 | 1.3523 | 1.3523 | 0.0 | 88.73 Neigh | 0.037185 | 0.037185 | 0.037185 | 0.0 | 2.44 Comm | 0.032394 | 0.032394 | 0.032394 | 0.0 | 2.13 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.05 Other | | 0.1013 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433187 -507.3597 -507.3597 70.411185 29.595771 -1.5174689 183.15525 -507.3597 0 1433200 -507.35978 -507.35978 26.819402 -44.379138 77.320906 47.516438 -507.35978 0 1433300 -507.35981 -507.35981 2.3620229 1.139265 4.000266 1.9465376 -507.35981 0 1433400 -507.35981 -507.35981 0.016210062 -0.016609719 -0.058054902 0.12329481 -507.35981 0 1433500 -507.35981 -507.35981 0.18708588 0.048684028 0.11964267 0.39293094 -507.35981 0 1433600 -507.35981 -507.35981 0.0195711 0.058059516 -0.063446015 0.064099801 -507.35981 0 1433700 -507.35981 -507.35981 0.00019223185 0.00031137428 0.00010597852 0.00015934276 -507.35981 0 1433800 -507.35981 -507.35981 -3.3735574e-06 1.1796157e-05 6.7819237e-06 -2.8698753e-05 -507.35981 0 1433900 -507.35981 -507.35981 2.4508896e-09 5.5701976e-09 2.2535257e-08 -2.0752786e-08 -507.35981 0 1434000 -507.35981 -507.35981 4.7142812e-09 -1.9303614e-09 -4.7868875e-09 2.0860092e-08 -507.35981 0 1434100 -507.35981 -507.35981 3.9253444e-09 6.2430948e-09 1.6579606e-09 3.8749778e-09 -507.35981 0 1434108 -507.35981 -507.35981 -7.3790739e-10 -8.8800011e-10 -3.30537e-10 -9.9518507e-10 -507.35981 0 Loop time of 2.17301 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.359696876 -507.359805857 -507.359805857 Force two-norm initial, final = 0.151283 2.4661e-12 Force max component initial, final = 0.144766 7.86615e-13 Final line search alpha, max atom move = 1 7.86615e-13 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9574 | 1.9574 | 1.9574 | 0.0 | 90.08 Neigh | 0.023887 | 0.023887 | 0.023887 | 0.0 | 1.10 Comm | 0.045011 | 0.045011 | 0.045011 | 0.0 | 2.07 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.01 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.05 Other | | 0.1452 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 1434108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434108 -507.35715 -507.35715 19.413897 36.342806 3.3857727 18.513113 -507.35715 0 1434200 -507.35717 -507.35717 0.37890717 0.1463014 0.25713145 0.73328867 -507.35717 0 1434300 -507.35717 -507.35717 -0.086524143 0.017547937 0.12819684 -0.40531721 -507.35717 0 1434400 -507.35717 -507.35717 -0.00064667515 0.0032588373 -0.0051335384 -6.532435e-05 -507.35717 0 1434500 -507.35717 -507.35717 0.0039330498 0.0036338274 0.0042624823 0.0039028398 -507.35717 0 1434600 -507.35717 -507.35717 1.3190925e-09 1.6918306e-09 -1.7149998e-10 2.4369469e-09 -507.35717 0 1434700 -507.35717 -507.35717 -1.8662316e-08 -4.9644427e-08 -2.413559e-09 -3.9289632e-09 -507.35717 0 1434800 -507.35717 -507.35717 8.3578804e-09 -5.3114943e-09 1.7093323e-08 1.3291813e-08 -507.35717 0 1434886 -507.35717 -507.35717 6.4339825e-10 -3.3598371e-09 2.5529794e-09 2.7370524e-09 -507.35717 0 Loop time of 1.85442 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.357152684 -507.357170025 -507.357170025 Force two-norm initial, final = 0.0378864 4.89113e-12 Force max component initial, final = 0.028728 2.65585e-12 Final line search alpha, max atom move = 1 2.65585e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6859 | 1.6859 | 1.6859 | 0.0 | 90.91 Neigh | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 0.07 Comm | 0.038286 | 0.038286 | 0.038286 | 0.0 | 2.06 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.06 Other | | 0.1276 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434886 -507.37233 -507.37233 -37.653741 37.362629 4.1524898 -154.47634 -507.37233 0 1434900 -507.3725 -507.3725 -50.85488 -51.881104 -83.610968 -17.072568 -507.3725 0 1435000 -507.37255 -507.37255 -1.2505445 1.6288146 -2.9300421 -2.4504059 -507.37255 0 1435100 -507.37255 -507.37255 -0.91495739 -1.9892902 0.019542713 -0.77512467 -507.37255 0 1435200 -507.37255 -507.37255 -0.30362686 -0.28280961 0.64949479 -1.2775658 -507.37255 0 1435300 -507.37255 -507.37255 -0.0065245122 -0.0017366211 -0.017374624 -0.00046229104 -507.37255 0 1435400 -507.37255 -507.37255 -7.182723e-05 -0.00090854977 0.0014052529 -0.00071218481 -507.37255 0 1435500 -507.37255 -507.37255 -2.7280329e-06 -3.8328586e-06 -1.7426573e-06 -2.6085828e-06 -507.37255 0 1435600 -507.37255 -507.37255 -6.3152632e-08 -4.6381751e-08 -1.0010074e-07 -4.2975405e-08 -507.37255 0 1435700 -507.37255 -507.37255 5.4909357e-09 5.794043e-09 7.7724757e-09 2.9062882e-09 -507.37255 0 1435711 -507.37255 -507.37255 8.9712986e-09 9.8946456e-10 5.7278517e-09 2.0196579e-08 -507.37255 0 Loop time of 1.95931 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.372330549 -507.372545961 -507.372545961 Force two-norm initial, final = 0.1408 1.67276e-11 Force max component initial, final = 0.12211 1.59646e-11 Final line search alpha, max atom move = 1 1.59646e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7514 | 1.7514 | 1.7514 | 0.0 | 89.39 Neigh | 0.034667 | 0.034667 | 0.034667 | 0.0 | 1.77 Comm | 0.041589 | 0.041589 | 0.041589 | 0.0 | 2.12 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.05 Other | | 0.1303 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1435711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435711 -507.40667 -507.40667 -57.011211 124.37611 5.5226229 -300.93237 -507.40667 0 1435800 -507.40729 -507.40729 2.7352657 3.1022684 4.8902327 0.21329596 -507.40729 0 1435900 -507.40729 -507.40729 1.6863855 2.810143 0.31081485 1.9381986 -507.40729 0 1436000 -507.4073 -507.4073 -0.63884644 0.455293 0.19760405 -2.5694364 -507.4073 0 1436100 -507.4073 -507.4073 0.011478789 0.026917728 0.031871618 -0.024352978 -507.4073 0 1436200 -507.4073 -507.4073 -6.4033481e-05 0.0004131401 -0.00042684642 -0.00017839412 -507.4073 0 1436300 -507.4073 -507.4073 -9.3083314e-07 -5.9180222e-07 -1.4241983e-08 -2.1864552e-06 -507.4073 0 1436374 -507.4073 -507.4073 -2.4045459e-09 -1.550316e-09 -1.7950781e-09 -3.8682436e-09 -507.4073 0 Loop time of 1.59117 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 = -507.406669151 -507.407295231 -507.407295231 Force two-norm initial, final = 0.277486 5.80802e-12 Force max component initial, final = 0.237859 3.05743e-12 Final line search alpha, max atom move = 1 3.05743e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4139 | 1.4139 | 1.4139 | 0.0 | 88.86 Neigh | 0.035342 | 0.035342 | 0.035342 | 0.0 | 2.22 Comm | 0.034128 | 0.034128 | 0.034128 | 0.0 | 2.14 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.05 Other | | 0.1068 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 1436374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436374 -507.45939 -507.45939 -41.280143 278.54703 10.640449 -413.0279 -507.45939 0 1436400 -507.46039 -507.46039 24.075237 34.025296 23.404618 14.795798 -507.46039 0 1436500 -507.46051 -507.46051 -0.47985155 -0.95107883 -0.47074024 -0.017735569 -507.46051 0 1436600 -507.46051 -507.46051 0.26939174 0.084159879 -0.49481272 1.2188281 -507.46051 0 1436700 -507.46051 -507.46051 0.16714239 0.20174752 0.24767655 0.052003102 -507.46051 0 1436800 -507.46051 -507.46051 -0.0014067099 0.022028458 -0.048178203 0.021929615 -507.46051 0 1436900 -507.46051 -507.46051 3.182322e-05 -0.00057701118 0.00034230782 0.00033017302 -507.46051 0 1437000 -507.46051 -507.46051 -1.8338302e-07 -5.5939096e-06 2.547857e-06 2.4959035e-06 -507.46051 0 1437100 -507.46051 -507.46051 2.5475279e-07 3.1701365e-07 1.8629518e-07 2.6094954e-07 -507.46051 0 1437103 -507.46051 -507.46051 5.0836986e-07 -1.4070272e-08 2.7273602e-07 1.2664438e-06 -507.46051 0 Loop time of 1.76843 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.459393552 -507.460512503 -507.460512503 Force two-norm initial, final = 0.416689 1.02492e-09 Force max component initial, final = 0.32641 1.00087e-09 Final line search alpha, max atom move = 1 1.00087e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5688 | 1.5688 | 1.5688 | 0.0 | 88.71 Neigh | 0.040323 | 0.040323 | 0.040323 | 0.0 | 2.28 Comm | 0.037991 | 0.037991 | 0.037991 | 0.0 | 2.15 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.02 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.06 Other | | 0.1199 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 1437103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437103 -507.52815 -507.52815 -22.056328 425.48231 19.037499 -510.68879 -507.52815 0 1437200 -507.52977 -507.52977 -25.15911 -37.55846 -17.147989 -20.770881 -507.52977 0 1437300 -507.52981 -507.52981 -2.8840405 -3.7994916 -2.6257718 -2.226858 -507.52981 0 1437400 -507.52981 -507.52981 0.017288502 0.29185197 -0.037251147 -0.20273532 -507.52981 0 1437500 -507.52981 -507.52981 -0.0084883856 -0.012694974 -0.012329539 -0.00044064397 -507.52981 0 1437600 -507.52981 -507.52981 -0.0050136094 -0.0072810579 -0.0018028524 -0.0059569178 -507.52981 0 1437700 -507.52981 -507.52981 -0.0029485961 -0.00031497245 -0.0050422095 -0.0034886063 -507.52981 0 1437800 -507.52981 -507.52981 -0.00018853119 0.00054735033 0.00023410055 -0.0013470445 -507.52981 0 1437900 -507.52981 -507.52981 -1.0380346e-06 -1.6532868e-06 -1.1012092e-06 -3.5960788e-07 -507.52981 0 1438000 -507.52981 -507.52981 -3.6277936e-08 -1.3382104e-07 5.9623756e-09 1.9024854e-08 -507.52981 0 1438021 -507.52981 -507.52981 5.128438e-09 6.4811113e-09 1.6798275e-09 7.2243753e-09 -507.52981 0 Loop time of 2.24143 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.528145759 -507.529811345 -507.529811345 Force two-norm initial, final = 0.550471 1.73412e-11 Force max component initial, final = 0.403518 5.70864e-12 Final line search alpha, max atom move = 1 5.70864e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9655 | 1.9655 | 1.9655 | 0.0 | 87.69 Neigh | 0.075549 | 0.075549 | 0.075549 | 0.0 | 3.37 Comm | 0.049592 | 0.049592 | 0.049592 | 0.0 | 2.21 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.05 Other | | 0.1494 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1438021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438021 -507.61058 -507.61058 -39.332589 489.18837 17.605964 -624.7921 -507.61058 0 1438100 -507.6129 -507.6129 -1.807071 -10.73824 5.4826022 -0.16557467 -507.6129 0 1438200 -507.61291 -507.61291 -0.56072907 -0.53649693 -0.15188604 -0.99380422 -507.61291 0 1438300 -507.61291 -507.61291 -1.6099992 -1.9362832 -2.7798815 -0.1138328 -507.61291 0 1438400 -507.61291 -507.61291 2.0732972 2.3442624 4.3648455 -0.48921636 -507.61291 0 1438500 -507.61291 -507.61291 -0.044658952 -0.12187072 -0.16429863 0.15219249 -507.61291 0 1438600 -507.61291 -507.61291 0.0013628975 0.0014965913 0.0019214209 0.00067068035 -507.61291 0 1438700 -507.61291 -507.61291 -1.777979e-06 -4.0019523e-06 8.3716601e-07 -2.1691507e-06 -507.61291 0 1438800 -507.61291 -507.61291 4.5550622e-09 1.8729169e-08 -1.3336455e-08 8.2724725e-09 -507.61291 0 1438808 -507.61291 -507.61291 4.2178455e-09 1.4511073e-08 -3.3577985e-09 1.5002618e-09 -507.61291 0 Loop time of 1.85896 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.61058137 -507.612908032 -507.612908032 Force two-norm initial, final = 0.65553 2.40163e-11 Force max component initial, final = 0.493581 1.14592e-11 Final line search alpha, max atom move = 1 1.14592e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6617 | 1.6617 | 1.6617 | 0.0 | 89.39 Neigh | 0.031942 | 0.031942 | 0.031942 | 0.0 | 1.72 Comm | 0.039532 | 0.039532 | 0.039532 | 0.0 | 2.13 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.05 Other | | 0.1246 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438808 -507.7041 -507.7041 -25.498467 549.95579 21.425411 -647.87661 -507.7041 0 1438900 -507.70622 -507.70622 -3.9834493 -20.352855 -4.1418543 12.544361 -507.70622 0 1439000 -507.70624 -507.70624 1.0017059 1.17187 0.58289816 1.2503494 -507.70624 0 1439100 -507.70624 -507.70624 -0.15803183 -0.65220835 -0.38165527 0.55976813 -507.70624 0 1439200 -507.70624 -507.70624 0.20578931 3.0696152 -1.909794 -0.54245327 -507.70624 0 1439276 -507.70624 -507.70624 0.0047170312 0.0075716082 -0.011684952 0.018264437 -507.70624 0 Loop time of 1.16067 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.704103246 -507.706242106 -507.706242106 Force two-norm initial, final = 0.696579 3.40789e-05 Force max component initial, final = 0.511703 1.44275e-05 Final line search alpha, max atom move = 1 1.44275e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98987 | 0.98987 | 0.98987 | 0.0 | 85.28 Neigh | 0.067343 | 0.067343 | 0.067343 | 0.0 | 5.80 Comm | 0.027001 | 0.027001 | 0.027001 | 0.0 | 2.33 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.05 Other | | 0.07577 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 1439276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439276 -507.79871 -507.79871 74.834734 668.507 50.818383 -494.82118 -507.79871 0 1439300 -507.79969 -507.79969 -102.26899 -46.422748 -149.46807 -110.91617 -507.79969 0 1439400 -507.79983 -507.79983 -1.0209678 -1.4163239 10.942738 -12.589318 -507.79983 0 1439500 -507.79984 -507.79984 -1.7867746 -1.8092437 0.16219263 -3.7132729 -507.79984 0 1439600 -507.79984 -507.79984 0.024223999 0.032686533 0.15907635 -0.11909089 -507.79984 0 1439700 -507.79984 -507.79984 -0.010852237 -0.0064834425 -0.012774122 -0.013299146 -507.79984 0 1439800 -507.79984 -507.79984 -0.00018558791 -1.1898714e-05 -0.00062761994 8.2754916e-05 -507.79984 0 1439900 -507.79984 -507.79984 -1.8484816e-06 -2.2924163e-06 -3.253639e-06 6.1045913e-10 -507.79984 0 1440000 -507.79984 -507.79984 1.1937049e-08 3.322156e-08 -2.4472171e-09 5.0368027e-09 -507.79984 0 1440087 -507.79984 -507.79984 -4.5869354e-10 5.5677807e-10 -1.9476558e-09 1.4797085e-11 -507.79984 0 Loop time of 1.98753 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.798709184 -507.799841487 -507.799841487 Force two-norm initial, final = 0.671339 2.38963e-12 Force max component initial, final = 0.527905 1.53805e-12 Final line search alpha, max atom move = 1 1.53805e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7117 | 1.7117 | 1.7117 | 0.0 | 86.12 Neigh | 0.097709 | 0.097709 | 0.097709 | 0.0 | 4.92 Comm | 0.04566 | 0.04566 | 0.04566 | 0.0 | 2.30 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.06 Other | | 0.1311 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 1440087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440087 -507.88412 -507.88412 102.10332 659.53969 61.439864 -414.6696 -507.88412 0 1440100 -507.8848 -507.8848 -9.8502561 13.112198 -22.772451 -19.890515 -507.8848 0 1440200 -507.88492 -507.88492 -20.551021 -22.928481 -18.761424 -19.963159 -507.88492 0 1440300 -507.88492 -507.88492 -2.5881064 -1.0792114 -1.2742173 -5.4108904 -507.88492 0 1440400 -507.88492 -507.88492 -2.0307506 -2.8244185 -2.2565601 -1.0112731 -507.88492 0 1440500 -507.88492 -507.88492 0.0478843 0.026422031 0.027400544 0.089830324 -507.88492 0 1440600 -507.88492 -507.88492 -0.13760679 -0.24935349 -0.191086 0.027619099 -507.88492 0 1440700 -507.88492 -507.88492 -0.00093985148 -0.0023807861 0.0068083543 -0.0072471227 -507.88492 0 1440800 -507.88492 -507.88492 4.0318618e-07 2.7817393e-05 2.8729553e-05 -5.5337388e-05 -507.88492 0 1440900 -507.88492 -507.88492 -1.5240257e-08 -1.3193859e-07 6.4896863e-08 2.1320959e-08 -507.88492 0 1440962 -507.88492 -507.88492 1.5546306e-08 2.80274e-08 2.0658371e-08 -2.0468539e-09 -507.88492 0 Loop time of 2.11151 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.884118064 -507.88492102 -507.88492102 Force two-norm initial, final = 0.626685 2.78561e-11 Force max component initial, final = 0.520795 2.2125e-11 Final line search alpha, max atom move = 1 2.2125e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8276 | 1.8276 | 1.8276 | 0.0 | 86.56 Neigh | 0.095514 | 0.095514 | 0.095514 | 0.0 | 4.52 Comm | 0.047899 | 0.047899 | 0.047899 | 0.0 | 2.27 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.05 Other | | 0.1391 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 1440962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440962 -507.95657 -507.95657 52.488152 526.56839 57.32503 -426.42896 -507.95657 0 1441000 -507.95738 -507.95738 -20.280685 -10.758779 -38.660095 -11.423182 -507.95738 0 1441100 -507.95742 -507.95742 1.2753721 -3.2385031 0.5481126 6.5165069 -507.95742 0 1441200 -507.95743 -507.95743 0.84325437 0.90367096 1.0509054 0.57518671 -507.95743 0 1441300 -507.95743 -507.95743 0.33402759 0.72669724 0.02440389 0.25098165 -507.95743 0 1441400 -507.95743 -507.95743 -0.0319675 -0.065005682 -0.035108654 0.0042118358 -507.95743 0 1441500 -507.95743 -507.95743 0.00044069105 0.00023144047 0.00046227662 0.00062835607 -507.95743 0 1441600 -507.95743 -507.95743 -8.6140528e-07 -2.5449225e-06 4.3169991e-06 -4.3562924e-06 -507.95743 0 1441700 -507.95743 -507.95743 -6.1525336e-08 -7.1759321e-08 -1.3240967e-07 1.9592985e-08 -507.95743 0 1441800 -507.95743 -507.95743 1.1980525e-08 1.1154395e-08 8.6276874e-09 1.6159492e-08 -507.95743 0 1441839 -507.95743 -507.95743 -5.2445433e-09 -1.5715022e-08 -2.8111152e-09 2.7925072e-09 -507.95743 0 Loop time of 2.08426 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.956567408 -507.95742653 -507.95742653 Force two-norm initial, final = 0.54863 1.31857e-11 Force max component initial, final = 0.415789 1.24055e-11 Final line search alpha, max atom move = 1 1.24055e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8432 | 1.8432 | 1.8432 | 0.0 | 88.43 Neigh | 0.052855 | 0.052855 | 0.052855 | 0.0 | 2.54 Comm | 0.045633 | 0.045633 | 0.045633 | 0.0 | 2.19 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.06 Other | | 0.1412 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441839 -508.01482 -508.01482 -14.632238 333.52189 64.106722 -441.52532 -508.01482 0 1441900 -508.01568 -508.01568 -54.831543 -89.711086 -98.526728 23.743185 -508.01568 0 1442000 -508.01571 -508.01571 0.7101577 -1.1550389 1.3631556 1.9223564 -508.01571 0 1442100 -508.01571 -508.01571 0.077549253 -0.056512875 0.15802432 0.13113632 -508.01571 0 1442200 -508.01571 -508.01571 0.52383163 0.79946526 0.65549331 0.11653631 -508.01571 0 1442300 -508.01571 -508.01571 -0.0012292127 0.027216197 -0.048740116 0.01783628 -508.01571 0 1442400 -508.01571 -508.01571 -0.00022405111 0.0016840582 -0.00061773309 -0.0017384784 -508.01571 0 1442500 -508.01571 -508.01571 -8.7446115e-05 -0.0006171702 -0.00049526391 0.00085009576 -508.01571 0 1442600 -508.01571 -508.01571 -0.00016222539 8.163046e-05 2.3784747e-05 -0.00059209136 -508.01571 0 1442700 -508.01571 -508.01571 3.50555e-08 5.2506409e-08 -2.576175e-09 5.5236267e-08 -508.01571 0 1442702 -508.01571 -508.01571 2.4751963e-08 -2.2502832e-08 1.4274303e-07 -4.5984315e-08 -508.01571 0 Loop time of 2.05997 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.01482032 -508.015710137 -508.015710137 Force two-norm initial, final = 0.45428 1.30253e-10 Force max component initial, final = 0.34862 1.127e-10 Final line search alpha, max atom move = 1 1.127e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8091 | 1.8091 | 1.8091 | 0.0 | 87.82 Neigh | 0.065617 | 0.065617 | 0.065617 | 0.0 | 3.19 Comm | 0.045818 | 0.045818 | 0.045818 | 0.0 | 2.22 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.01 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.05 Other | | 0.1381 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442702 -508.05772 -508.05772 -48.34711 130.44799 83.455056 -358.94438 -508.05772 0 1442800 -508.05827 -508.05827 -7.2634534 -2.573714 -8.99273 -10.223916 -508.05827 0 1442900 -508.05828 -508.05828 -0.25419498 1.7141597 -1.6964277 -0.78031688 -508.05828 0 1443000 -508.05828 -508.05828 -0.29554096 -0.337723 -0.15941277 -0.38948713 -508.05828 0 1443100 -508.05828 -508.05828 -0.19462671 0.12126522 -0.67541991 -0.029725436 -508.05828 0 1443200 -508.05828 -508.05828 -0.010958209 0.012547481 0.010350533 -0.05577264 -508.05828 0 1443300 -508.05828 -508.05828 0.0040623736 -0.0072014201 -0.0065494189 0.02593796 -508.05828 0 1443400 -508.05828 -508.05828 0.012864396 0.014760827 -0.012712692 0.036545053 -508.05828 0 1443500 -508.05828 -508.05828 6.3881064e-05 -3.5110532e-05 0.00022769738 -9.4365404e-07 -508.05828 0 1443600 -508.05828 -508.05828 1.5431707e-07 -1.3501835e-06 -1.1916315e-06 3.0047663e-06 -508.05828 0 1443700 -508.05828 -508.05828 -2.4335048e-08 7.9856365e-08 1.5884137e-07 -3.1170288e-07 -508.05828 0 1443753 -508.05828 -508.05828 3.4561839e-08 3.9888725e-08 1.7838616e-08 4.5958177e-08 -508.05828 0 Loop time of 2.50995 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.057718396 -508.058284431 -508.058284431 Force two-norm initial, final = 0.321684 5.20962e-11 Force max component initial, final = 0.28339 3.62873e-11 Final line search alpha, max atom move = 1 3.62873e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2204 | 2.2204 | 2.2204 | 0.0 | 88.46 Neigh | 0.062911 | 0.062911 | 0.062911 | 0.0 | 2.51 Comm | 0.055051 | 0.055051 | 0.055051 | 0.0 | 2.19 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 0.05 Other | | 0.17 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37194 ave 37194 max 37194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37194 Ave neighs/atom = 320.638 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 : 1443753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443753 -508.083 -508.083 -36.455005 -54.290537 106.39131 -161.46579 -508.083 0 1443800 -508.08312 -508.08312 -3.8417571 -5.2437975 -2.4886384 -3.7928352 -508.08312 0 1443900 -508.08312 -508.08312 0.096583857 1.1072321 -4.7874338 3.9699533 -508.08312 0 1444000 -508.08312 -508.08312 -0.21921536 0.020807205 -0.29541744 -0.38303583 -508.08312 0 1444100 -508.08312 -508.08312 0.01001089 0.022555656 0.0268686 -0.019391587 -508.08312 0 1444123 -508.08312 -508.08312 0.00020869274 0.00068435279 -0.00026367363 0.00020539905 -508.08312 0 Loop time of 0.865544 on 1 procs for 370 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.083001093 -508.083124649 -508.083124649 Force two-norm initial, final = 0.164032 1.53822e-06 Force max component initial, final = 0.127468 5.40244e-07 Final line search alpha, max atom move = 1 5.40244e-07 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77081 | 0.77081 | 0.77081 | 0.0 | 89.06 Neigh | 0.017224 | 0.017224 | 0.017224 | 0.0 | 1.99 Comm | 0.018609 | 0.018609 | 0.018609 | 0.0 | 2.15 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.05 Other | | 0.05834 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 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 : 1444123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444123 -508.08876 -508.08876 -25.359932 -249.83201 108.28264 65.469581 -508.08876 0 1444200 -508.08881 -508.08881 -8.8811889 -6.6023317 -14.358042 -5.683193 -508.08881 0 1444300 -508.08881 -508.08881 -1.6333365 -0.82066881 -0.94579895 -3.1335418 -508.08881 0 1444400 -508.08881 -508.08881 -0.34775721 -0.6324298 -0.19486694 -0.21597488 -508.08881 0 1444500 -508.08881 -508.08881 0.29704447 0.12148971 0.36899894 0.40064477 -508.08881 0 1444600 -508.08881 -508.08881 0.016417532 0.065929938 0.02087889 -0.037556233 -508.08881 0 1444700 -508.08881 -508.08881 0.0012935234 0.0041176927 -0.0013927831 0.0011556608 -508.08881 0 1444800 -508.08881 -508.08881 0.00082199957 -0.0014304314 0.0035088159 0.00038761424 -508.08881 0 1444900 -508.08881 -508.08881 -4.76598e-08 -3.7840033e-07 3.0984161e-07 -7.4420679e-08 -508.08881 0 1445000 -508.08881 -508.08881 2.265174e-08 3.7537028e-08 1.8961773e-08 1.145642e-08 -508.08881 0 1445096 -508.08881 -508.08881 -2.676122e-09 9.269638e-10 -8.7093405e-09 -2.4598935e-10 -508.08881 0 Loop time of 2.2573 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 = -508.088759783 -508.088812075 -508.088812075 Force two-norm initial, final = 0.222533 1.05296e-11 Force max component initial, final = 0.197219 6.87465e-12 Final line search alpha, max atom move = 1 6.87465e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0467 | 2.0467 | 2.0467 | 0.0 | 90.67 Neigh | 0.0060987 | 0.0060987 | 0.0060987 | 0.0 | 0.27 Comm | 0.04714 | 0.04714 | 0.04714 | 0.0 | 2.09 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 0.06 Other | | 0.1557 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445096 -508.07538 -508.07538 -54.9937 -459.12442 73.190393 220.95293 -508.07538 0 1445100 -508.07549 -508.07549 341.5283 330.75645 368.83978 324.98866 -508.07549 0 1445200 -508.07564 -508.07564 2.813743 3.0682376 0.97613469 4.3968567 -508.07564 0 1445300 -508.07564 -508.07564 -0.56670321 -1.467977 -0.29607854 0.063945942 -508.07564 0 1445400 -508.07564 -508.07564 0.4051136 1.3951242 0.072926741 -0.25271017 -508.07564 0 1445500 -508.07564 -508.07564 -0.031123353 0.037678112 -0.0081212876 -0.12292689 -508.07564 0 1445600 -508.07564 -508.07564 0.0025882339 0.0029002511 0.0052733604 -0.00040891004 -508.07564 0 1445700 -508.07564 -508.07564 9.5793979e-07 3.1038562e-05 -7.5123526e-05 4.6958783e-05 -508.07564 0 1445704 -508.07564 -508.07564 -3.0931631e-05 -4.215117e-05 -1.1149631e-05 -3.9494092e-05 -508.07564 0 Loop time of 1.44493 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 = -508.075376881 -508.075637515 -508.075637515 Force two-norm initial, final = 0.411068 4.71406e-08 Force max component initial, final = 0.362434 3.32809e-08 Final line search alpha, max atom move = 1 3.32809e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2607 | 1.2607 | 1.2607 | 0.0 | 87.25 Neigh | 0.056439 | 0.056439 | 0.056439 | 0.0 | 3.91 Comm | 0.032083 | 0.032083 | 0.032083 | 0.0 | 2.22 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.06 Other | | 0.09475 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 1445704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445704 -508.04397 -508.04397 -96.817312 -600.85626 33.81892 276.58541 -508.04397 0 1445800 -508.04434 -508.04434 -0.089960084 -0.86065972 -0.02225072 0.61303019 -508.04434 0 1445900 -508.04434 -508.04434 -0.093494908 -0.091049189 -0.094036326 -0.095399208 -508.04434 0 1446000 -508.04434 -508.04434 0.00025850939 -0.0032469745 -0.00058705402 0.0046095567 -508.04434 0 1446100 -508.04434 -508.04434 -7.823807e-05 -7.0081619e-05 -7.0176602e-05 -9.4455989e-05 -508.04434 0 1446200 -508.04434 -508.04434 5.0780395e-09 1.2567987e-08 2.3364901e-08 -2.0698769e-08 -508.04434 0 1446280 -508.04434 -508.04434 2.7146891e-09 1.3741406e-08 -1.7849042e-08 1.2251703e-08 -508.04434 0 Loop time of 1.25636 on 1 procs for 576 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.043967062 -508.044344668 -508.044344668 Force two-norm initial, final = 0.528355 2.04367e-11 Force max component initial, final = 0.474316 1.40883e-11 Final line search alpha, max atom move = 1 1.40883e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1225 | 1.1225 | 1.1225 | 0.0 | 89.35 Neigh | 0.024404 | 0.024404 | 0.024404 | 0.0 | 1.94 Comm | 0.02665 | 0.02665 | 0.02665 | 0.0 | 2.12 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.06 Other | | 0.08196 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446280 -507.99431 -507.99431 -133.57384 -680.88615 12.391226 267.77339 -507.99431 0 1446300 -507.99464 -507.99464 -10.489305 -8.5018005 -8.6044341 -14.361681 -507.99464 0 1446400 -507.99467 -507.99467 0.35083402 -3.5296024 -1.2395114 5.8216159 -507.99467 0 1446500 -507.99467 -507.99467 0.37934675 0.26008653 -0.11121406 0.98916777 -507.99467 0 1446600 -507.99467 -507.99467 0.144312 -0.02742714 -0.29487222 0.75523537 -507.99467 0 1446700 -507.99467 -507.99467 -0.004818818 0.027330982 -0.018543396 -0.02324404 -507.99467 0 1446800 -507.99467 -507.99467 3.9003206e-06 -0.00026867717 0.00050958159 -0.00022920346 -507.99467 0 1446900 -507.99467 -507.99467 -3.0125209e-08 -9.1687788e-09 2.4154253e-07 -3.2274938e-07 -507.99467 0 1447000 -507.99467 -507.99467 2.0017235e-08 1.1495974e-08 2.8834624e-08 1.9721108e-08 -507.99467 0 1447100 -507.99467 -507.99467 -4.462942e-09 -7.4176571e-09 3.904139e-10 -6.3615827e-09 -507.99467 0 1447141 -507.99467 -507.99467 -3.0416006e-09 -3.4886186e-09 -1.163385e-09 -4.4727981e-09 -507.99467 0 Loop time of 1.87878 on 1 procs for 861 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.994311816 -507.994668816 -507.994668816 Force two-norm initial, final = 0.582307 5.31214e-12 Force max component initial, final = 0.537478 3.53008e-12 Final line search alpha, max atom move = 1 3.53008e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6819 | 1.6819 | 1.6819 | 0.0 | 89.52 Neigh | 0.03417 | 0.03417 | 0.03417 | 0.0 | 1.82 Comm | 0.03961 | 0.03961 | 0.03961 | 0.0 | 2.11 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.05 Other | | 0.1219 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 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 : 1447141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447141 -508.06333 -508.06333 -194.06033 -89.242698 98.148725 -591.08701 -508.06333 0 1447200 -508.06447 -508.06447 0.99249262 -58.6131 39.095223 22.495355 -508.06447 0 1447300 -508.06448 -508.06448 -0.23167417 -7.1329148 -1.6196738 8.057566 -508.06448 0 1447400 -508.06449 -508.06449 -3.4844245 -1.0658352 -1.9962027 -7.3912357 -508.06449 0 1447500 -508.06449 -508.06449 0.9015564 0.68629337 1.1136514 0.90472439 -508.06449 0 1447600 -508.06449 -508.06449 -0.053237715 0.11522564 0.17769888 -0.45263767 -508.06449 0 1447700 -508.06449 -508.06449 -0.0032392852 -0.0028909494 -0.0029474721 -0.0038794341 -508.06449 0 1447800 -508.06449 -508.06449 -3.4166071e-07 1.2353857e-06 1.9141927e-06 -4.1745605e-06 -508.06449 0 1447900 -508.06449 -508.06449 8.4903881e-09 -1.8691756e-08 2.5980396e-08 1.8182525e-08 -508.06449 0 1447994 -508.06449 -508.06449 1.4563049e-09 -2.1812713e-10 2.3266106e-09 2.2604313e-09 -508.06449 0 Loop time of 1.97544 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.063330159 -508.06449132 -508.06449132 Force two-norm initial, final = 0.49954 3.70949e-12 Force max component initial, final = 0.466569 1.83612e-12 Final line search alpha, max atom move = 1 1.83612e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.716 | 1.716 | 1.716 | 0.0 | 86.87 Neigh | 0.087455 | 0.087455 | 0.087455 | 0.0 | 4.43 Comm | 0.043894 | 0.043894 | 0.043894 | 0.0 | 2.22 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.05 Other | | 0.1268 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 99 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 : 1447994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447994 -508.00447 -508.00447 -113.36521 -663.30509 59.73668 263.47278 -508.00447 0 1448000 -508.00471 -508.00471 -103.29855 -103.9395 -6.3451456 -199.61101 -508.00471 0 1448100 -508.00478 -508.00478 0.081907169 0.15581809 -0.039246046 0.12914947 -508.00478 0 1448200 -508.00478 -508.00478 -0.034377948 0.034958142 -0.080323574 -0.057768412 -508.00478 0 1448300 -508.00478 -508.00478 3.8863572e-05 0.00014256452 -0.0007047531 0.0006787793 -508.00478 0 1448400 -508.00478 -508.00478 -1.6229459e-05 -1.6535131e-05 -1.7410501e-05 -1.4742744e-05 -508.00478 0 1448500 -508.00478 -508.00478 -2.0547532e-08 -4.1596542e-08 3.3304482e-08 -5.3350537e-08 -508.00478 0 1448541 -508.00478 -508.00478 -4.3395923e-10 -7.9409391e-10 -1.9582926e-09 1.4505088e-09 -508.00478 0 Loop time of 1.25652 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 = -508.004465441 -508.004782007 -508.004782007 Force two-norm initial, final = 0.569325 3.24126e-12 Force max component initial, final = 0.523493 1.54529e-12 Final line search alpha, max atom move = 1 1.54529e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1194 | 1.1194 | 1.1194 | 0.0 | 89.09 Neigh | 0.026987 | 0.026987 | 0.026987 | 0.0 | 2.15 Comm | 0.026775 | 0.026775 | 0.026775 | 0.0 | 2.13 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.06 Other | | 0.08243 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448541 -507.92755 -507.92755 -36.648542 -575.89334 83.55406 382.39366 -507.92755 0 1448600 -507.92813 -507.92813 -6.890345 10.488616 -46.488658 15.329006 -507.92813 0 1448700 -507.92814 -507.92814 2.7162684 4.4898407 1.260122 2.3988426 -507.92814 0 1448800 -507.92814 -507.92814 -2.6856081 -1.2136464 -4.076915 -2.7662629 -507.92814 0 1448900 -507.92814 -507.92814 0.36630272 0.35700945 0.44389461 0.2980041 -507.92814 0 1449000 -507.92814 -507.92814 -0.00032463284 0.026754415 -0.049059329 0.021331016 -507.92814 0 1449100 -507.92814 -507.92814 2.8406538e-05 6.7020994e-05 -0.00018496565 0.00020316427 -507.92814 0 1449197 -507.92814 -507.92814 1.2961244e-08 -3.2031734e-08 1.9544303e-08 5.1371163e-08 -507.92814 0 Loop time of 1.76829 on 1 procs for 656 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 = -507.92754751 -507.928136677 -507.928136677 Force two-norm initial, final = 0.558568 8.76698e-11 Force max component initial, final = 0.454485 4.05353e-11 Final line search alpha, max atom move = 1 4.05353e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5909 | 1.5909 | 1.5909 | 0.0 | 89.97 Neigh | 0.029251 | 0.029251 | 0.029251 | 0.0 | 1.65 Comm | 0.039697 | 0.039697 | 0.039697 | 0.0 | 2.24 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.04 Other | | 0.1074 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449197 -507.84291 -507.84291 125.1205 -363.64921 112.52264 626.48806 -507.84291 0 1449200 -507.84322 -507.84322 -74.590994 152.71813 -785.16066 408.66955 -507.84322 0 1449300 -507.84444 -507.84444 2.1920502 1.1616226 1.3252485 4.0892795 -507.84444 0 1449400 -507.84444 -507.84444 0.30724113 -0.76784182 1.0982834 0.59128181 -507.84444 0 1449500 -507.84444 -507.84444 -0.11592476 -0.040110229 -0.25105283 -0.056611219 -507.84444 0 1449600 -507.84444 -507.84444 0.063688011 0.081689523 0.082030652 0.027343858 -507.84444 0 1449700 -507.84444 -507.84444 4.0914969e-07 -7.5033654e-06 1.074807e-05 -2.0172554e-06 -507.84444 0 1449800 -507.84444 -507.84444 1.2781377e-07 1.6181956e-07 5.3946493e-08 1.6767527e-07 -507.84444 0 1449861 -507.84444 -507.84444 8.4947611e-09 3.2500843e-09 1.3433619e-08 8.8005796e-09 -507.84444 0 Loop time of 1.71382 on 1 procs for 664 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 = -507.842914323 -507.844441834 -507.844441834 Force two-norm initial, final = 0.601273 1.65714e-11 Force max component initial, final = 0.49442 1.06025e-11 Final line search alpha, max atom move = 1 1.06025e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.478 | 1.478 | 1.478 | 0.0 | 86.24 Neigh | 0.071353 | 0.071353 | 0.071353 | 0.0 | 4.16 Comm | 0.02906 | 0.02906 | 0.02906 | 0.0 | 1.70 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.05 Other | | 0.1343 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449861 -507.76424 -507.76424 211.70158 -204.24577 114.50642 724.8441 -507.76424 0 1449900 -507.76612 -507.76612 113.1152 52.719055 180.97119 105.65536 -507.76612 0 1450000 -507.76624 -507.76624 -1.1946267 -4.2659422 -8.5806654 9.2627276 -507.76624 0 1450100 -507.76624 -507.76624 0.0015337612 -0.0072350027 0.037060697 -0.02522441 -507.76624 0 1450200 -507.76624 -507.76624 -9.4159167e-05 -0.00011300704 -0.00012091999 -4.8550467e-05 -507.76624 0 1450300 -507.76624 -507.76624 1.5497845e-08 -1.1630826e-08 3.7850159e-08 2.0274203e-08 -507.76624 0 1450400 -507.76624 -507.76624 2.3534211e-09 2.0431831e-10 -1.4627235e-08 2.148318e-08 -507.76624 0 1450412 -507.76624 -507.76624 -1.4429931e-08 -2.0808872e-08 -8.7749442e-09 -1.3705978e-08 -507.76624 0 Loop time of 1.45018 on 1 procs for 551 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 = -507.764244969 -507.766244267 -507.766244267 Force two-norm initial, final = 0.629149 2.46847e-11 Force max component initial, final = 0.572125 1.64296e-11 Final line search alpha, max atom move = 1 1.64296e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2514 | 1.2514 | 1.2514 | 0.0 | 86.30 Neigh | 0.07646 | 0.07646 | 0.07646 | 0.0 | 5.27 Comm | 0.03682 | 0.03682 | 0.03682 | 0.0 | 2.54 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.04 Other | | 0.08466 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450412 -507.69807 -507.69807 209.04465 -108.6169 100.90383 634.84704 -507.69807 0 1450500 -507.69957 -507.69957 -9.3766999 -37.561293 8.417627 1.0135659 -507.69957 0 1450600 -507.69958 -507.69958 -2.4684257 -0.49443892 -2.0038005 -4.9070378 -507.69958 0 1450700 -507.69958 -507.69958 -0.091280577 -0.79855127 -0.74725569 1.2719652 -507.69958 0 1450800 -507.69958 -507.69958 0.051144184 -0.00064496301 -0.0088348247 0.16291234 -507.69958 0 1450900 -507.69958 -507.69958 8.0121843e-07 5.6145754e-05 -4.5084171e-05 -8.6579286e-06 -507.69958 0 1451000 -507.69958 -507.69958 -6.8680367e-08 -1.4558864e-06 -4.2333392e-07 1.6731792e-06 -507.69958 0 1451100 -507.69958 -507.69958 -1.098301e-07 -7.9228953e-08 -1.6652218e-07 -8.3739181e-08 -507.69958 0 1451157 -507.69958 -507.69958 1.0520253e-08 1.3994335e-08 1.0140348e-08 7.4260755e-09 -507.69958 0 Loop time of 1.68605 on 1 procs for 745 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 = -507.69807395 -507.699577935 -507.699577935 Force two-norm initial, final = 0.537915 1.58816e-11 Force max component initial, final = 0.501201 1.10512e-11 Final line search alpha, max atom move = 1 1.10512e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5065 | 1.5065 | 1.5065 | 0.0 | 89.35 Neigh | 0.038284 | 0.038284 | 0.038284 | 0.0 | 2.27 Comm | 0.032144 | 0.032144 | 0.032144 | 0.0 | 1.91 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.05 Other | | 0.1082 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451157 -507.64731 -507.64731 200.99112 8.6720441 83.978964 510.32235 -507.64731 0 1451200 -507.6482 -507.6482 7.9011671 5.0191162 10.378542 8.3058434 -507.6482 0 1451300 -507.64825 -507.64825 1.8672161 0.40056496 4.3801144 0.82096884 -507.64825 0 1451400 -507.64825 -507.64825 -0.087798649 2.1244209 -1.2167029 -1.1711139 -507.64825 0 1451500 -507.64825 -507.64825 0.032313779 -0.21087228 0.30714911 0.00066450501 -507.64825 0 1451600 -507.64825 -507.64825 0.01093993 -0.02495496 0.081077067 -0.023302317 -507.64825 0 1451700 -507.64825 -507.64825 0.012765532 0.0084851815 0.027022099 0.0027893163 -507.64825 0 1451800 -507.64825 -507.64825 0.0043040533 0.037916073 -0.0024785508 -0.022525362 -507.64825 0 1451900 -507.64825 -507.64825 -0.00019221291 -0.0006663654 0.0010566498 -0.00096692313 -507.64825 0 1452000 -507.64825 -507.64825 -5.9322748e-09 -5.5406362e-08 5.5300476e-08 -1.7690938e-08 -507.64825 0 1452100 -507.64825 -507.64825 -5.3140122e-10 1.5477577e-09 -1.1681424e-09 -1.9738189e-09 -507.64825 0 1452126 -507.64825 -507.64825 -2.4696058e-09 2.0737363e-10 -1.0198049e-09 -6.596386e-09 -507.64825 0 Loop time of 2.67752 on 1 procs for 969 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 = -507.647309821 -507.648245614 -507.648245614 Force two-norm initial, final = 0.425275 6.49897e-12 Force max component initial, final = 0.402982 5.20907e-12 Final line search alpha, max atom move = 1 5.20907e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4328 | 2.4328 | 2.4328 | 0.0 | 90.86 Neigh | 0.040145 | 0.040145 | 0.040145 | 0.0 | 1.50 Comm | 0.042525 | 0.042525 | 0.042525 | 0.0 | 1.59 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.04 Other | | 0.1606 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37422 ave 37422 max 37422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37422 Ave neighs/atom = 322.603 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452126 -507.61416 -507.61416 144.59034 41.540874 53.934208 338.29593 -507.61416 0 1452200 -507.61453 -507.61453 2.5128822 15.643453 -8.5286719 0.42386547 -507.61453 0 1452300 -507.61454 -507.61454 -1.4340805 -2.0733005 -1.824089 -0.40485216 -507.61454 0 1452400 -507.61454 -507.61454 0.022403146 0.019966676 0.021646182 0.025596579 -507.61454 0 1452500 -507.61454 -507.61454 1.0850518e-05 0.00048413298 0.00045968358 -0.00091126501 -507.61454 0 1452600 -507.61454 -507.61454 -1.6287285e-06 -1.4694797e-06 -1.3769773e-06 -2.0397285e-06 -507.61454 0 1452700 -507.61454 -507.61454 8.2879506e-09 -3.2894644e-09 3.0056122e-08 -1.9028057e-09 -507.61454 0 1452743 -507.61454 -507.61454 -5.5131243e-10 -1.7528377e-09 -1.8370428e-09 1.9359432e-09 -507.61454 0 Loop time of 1.54543 on 1 procs for 617 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 = -507.614160065 -507.61453619 -507.61453619 Force two-norm initial, final = 0.281454 3.25884e-12 Force max component initial, final = 0.267196 1.52911e-12 Final line search alpha, max atom move = 1 1.52911e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3853 | 1.3853 | 1.3853 | 0.0 | 89.64 Neigh | 0.038728 | 0.038728 | 0.038728 | 0.0 | 2.51 Comm | 0.043094 | 0.043094 | 0.043094 | 0.0 | 2.79 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.05 Other | | 0.07739 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452743 -507.59839 -507.59839 48.801606 3.1408312 13.218829 130.04516 -507.59839 0 1452800 -507.59843 -507.59843 -0.60628834 -0.91202657 0.58851384 -1.4953523 -507.59843 0 1452900 -507.59844 -507.59844 -0.88383467 1.5379816 -2.7665798 -1.4229057 -507.59844 0 1453000 -507.59844 -507.59844 -0.21793373 0.23090913 -1.0381295 0.15341922 -507.59844 0 1453100 -507.59844 -507.59844 -0.11124695 -0.23034971 0.06847162 -0.17186277 -507.59844 0 1453200 -507.59844 -507.59844 0.015221934 0.019867814 0.01021744 0.015580548 -507.59844 0 1453300 -507.59844 -507.59844 -5.9572753e-06 9.1186018e-05 3.1267917e-05 -0.00014032576 -507.59844 0 1453400 -507.59844 -507.59844 -3.0319572e-08 7.4393672e-08 2.048791e-07 -3.7023149e-07 -507.59844 0 1453487 -507.59844 -507.59844 -4.4114724e-11 -9.3142582e-11 2.205098e-11 -6.125257e-11 -507.59844 0 Loop time of 2.18381 on 1 procs for 744 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 = -507.59838944 -507.598435965 -507.598435965 Force two-norm initial, final = 0.105371 2.37838e-12 Force max component initial, final = 0.102729 8.29212e-13 Final line search alpha, max atom move = 1 8.29212e-13 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9596 | 1.9596 | 1.9596 | 0.0 | 89.73 Neigh | 0.027235 | 0.027235 | 0.027235 | 0.0 | 1.25 Comm | 0.033324 | 0.033324 | 0.033324 | 0.0 | 1.53 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.04 Other | | 0.1626 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1453487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453487 -507.60017 -507.60017 -53.01325 -34.000365 -33.453834 -91.58555 -507.60017 0 1453500 -507.60027 -507.60027 12.886664 13.320045 23.508508 1.8314385 -507.60027 0 1453600 -507.60028 -507.60028 1.0650949 0.93006765 -0.0034400368 2.2686572 -507.60028 0 1453700 -507.60029 -507.60029 -0.029656812 -0.019100291 0.13103341 -0.20090355 -507.60029 0 1453800 -507.60029 -507.60029 -0.00023301597 -2.8891376e-05 -0.00049122818 -0.00017892834 -507.60029 0 1453900 -507.60029 -507.60029 4.5248027e-05 -7.3607232e-05 0.00016023373 4.9117585e-05 -507.60029 0 1454000 -507.60029 -507.60029 3.6459981e-09 3.9618329e-09 3.3747941e-09 3.6013674e-09 -507.60029 0 Loop time of 1.38759 on 1 procs for 513 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 = -507.600171538 -507.600285578 -507.600285578 Force two-norm initial, final = 0.0939596 6.20765e-12 Force max component initial, final = 0.0723518 3.12968e-12 Final line search alpha, max atom move = 1 3.12968e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2385 | 1.2385 | 1.2385 | 0.0 | 89.26 Neigh | 0.024312 | 0.024312 | 0.024312 | 0.0 | 1.75 Comm | 0.026189 | 0.026189 | 0.026189 | 0.0 | 1.89 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.05 Other | | 0.0977 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454000 -507.62086 -507.62086 -135.64669 -29.446277 -78.968005 -298.52578 -507.62086 0 1454100 -507.62141 -507.62141 -1.9075722 -0.85259768 5.0444655 -9.9145846 -507.62141 0 1454200 -507.62142 -507.62142 -3.6054843 -3.9538966 -2.8816834 -3.9808728 -507.62142 0 1454300 -507.62142 -507.62142 -0.33528875 -2.8913024 -0.69941609 2.5848522 -507.62142 0 1454400 -507.62142 -507.62142 -0.5670133 -1.1943124 -0.22813613 -0.27859135 -507.62142 0 1454500 -507.62142 -507.62142 -1.3201851e-05 -0.0009053078 -0.0011234711 0.0019891733 -507.62142 0 1454600 -507.62142 -507.62142 -1.6466634e-07 -0.00025518024 8.164525e-05 0.00017304099 -507.62142 0 1454700 -507.62142 -507.62142 8.307091e-08 -9.8882589e-06 -2.0303944e-08 1.0157776e-05 -507.62142 0 1454800 -507.62142 -507.62142 5.2370355e-08 4.4476317e-08 1.6911777e-08 9.5722971e-08 -507.62142 0 1454900 -507.62142 -507.62142 -1.7261788e-08 -2.5264046e-08 -1.4511741e-08 -1.2009577e-08 -507.62142 0 1454907 -507.62142 -507.62142 -1.1311998e-08 -8.0593895e-09 -1.1218002e-08 -1.4658604e-08 -507.62142 0 Loop time of 2.34631 on 1 procs for 907 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 = -507.620861753 -507.621418719 -507.621418719 Force two-norm initial, final = 0.263079 2.02305e-11 Force max component initial, final = 0.235817 1.15788e-11 Final line search alpha, max atom move = 1 1.15788e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0718 | 2.0718 | 2.0718 | 0.0 | 88.30 Neigh | 0.078662 | 0.078662 | 0.078662 | 0.0 | 3.35 Comm | 0.048707 | 0.048707 | 0.048707 | 0.0 | 2.08 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.05 Other | | 0.1457 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 1454907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454907 -507.66037 -507.66037 -158.75621 85.028254 -112.36337 -448.93352 -507.66037 0 1455000 -507.6615 -507.6615 -0.32499339 -2.5725581 0.077905722 1.5196723 -507.6615 0 1455100 -507.66151 -507.66151 0.044108927 2.3861477 -1.2514502 -1.0023708 -507.66151 0 1455200 -507.66151 -507.66151 -0.3543808 -1.1708357 -0.15346347 0.26115674 -507.66151 0 1455300 -507.66151 -507.66151 0.15108293 -0.011329589 -0.35435255 0.81893092 -507.66151 0 1455400 -507.66151 -507.66151 0.011927666 0.017038955 0.012174494 0.0065695481 -507.66151 0 1455500 -507.66151 -507.66151 5.6843224e-05 -0.00017436953 3.1587992e-05 0.00031331121 -507.66151 0 1455600 -507.66151 -507.66151 1.4303921e-06 8.109578e-06 -7.4213212e-06 3.6029196e-06 -507.66151 0 1455700 -507.66151 -507.66151 6.0441524e-09 1.1067799e-07 -2.0578143e-07 1.132359e-07 -507.66151 0 1455800 -507.66151 -507.66151 -7.0780255e-09 -8.3348247e-09 1.926159e-09 -1.4825411e-08 -507.66151 0 1455806 -507.66151 -507.66151 -2.6442965e-09 -2.6454245e-09 -1.4727208e-09 -3.8147441e-09 -507.66151 0 Loop time of 2.48542 on 1 procs for 899 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 = -507.660370687 -507.661513338 -507.661513338 Force two-norm initial, final = 0.395186 6.23226e-12 Force max component initial, final = 0.354569 3.01281e-12 Final line search alpha, max atom move = 1 3.01281e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1716 | 2.1716 | 2.1716 | 0.0 | 87.38 Neigh | 0.090233 | 0.090233 | 0.090233 | 0.0 | 3.63 Comm | 0.039581 | 0.039581 | 0.039581 | 0.0 | 1.59 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.04 Other | | 0.1827 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455806 -507.71671 -507.71671 -159.84463 213.23672 -136.21499 -556.55564 -507.71671 0 1455900 -507.71842 -507.71842 14.983805 37.737399 -6.5113699 13.725385 -507.71842 0 1456000 -507.71844 -507.71844 1.2052319 0.31949584 1.9112778 1.384922 -507.71844 0 1456100 -507.71844 -507.71844 0.10996348 -0.079617432 0.31287039 0.096637494 -507.71844 0 1456200 -507.71844 -507.71844 -9.342479e-05 -0.0034229062 0.0034626842 -0.00032005244 -507.71844 0 1456300 -507.71844 -507.71844 -3.9898846e-07 -3.6158359e-07 -3.6563925e-07 -4.6974254e-07 -507.71844 0 1456380 -507.71844 -507.71844 -3.3619639e-09 -2.5352463e-09 -4.6907201e-09 -2.8599254e-09 -507.71844 0 Loop time of 1.84254 on 1 procs for 574 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 = -507.716707807 -507.718441791 -507.718441791 Force two-norm initial, final = 0.510032 5.32774e-12 Force max component initial, final = 0.439471 3.70325e-12 Final line search alpha, max atom move = 1 3.70325e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.633 | 1.633 | 1.633 | 0.0 | 88.63 Neigh | 0.072196 | 0.072196 | 0.072196 | 0.0 | 3.92 Comm | 0.038291 | 0.038291 | 0.038291 | 0.0 | 2.08 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.0088818 | 0.0088818 | 0.0088818 | 0.0 | 0.48 Other | | 0.09004 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456380 -507.78672 -507.78672 -128.89129 339.52438 -152.86267 -573.33559 -507.78672 0 1456400 -507.78821 -507.78821 -64.479129 -66.929953 -37.663417 -88.844017 -507.78821 0 1456500 -507.78844 -507.78844 -20.761975 -1.6464468 -22.168939 -38.470538 -507.78844 0 1456600 -507.78847 -507.78847 -5.4550882 -1.150832 -0.95227029 -14.262162 -507.78847 0 1456700 -507.78847 -507.78847 -1.5249855 -2.9912613 -4.4571077 2.8734124 -507.78847 0 1456800 -507.78847 -507.78847 0.056865488 -0.10952044 0.38414929 -0.10403239 -507.78847 0 1456900 -507.78847 -507.78847 0.23462076 0.028787264 -0.066827926 0.74190294 -507.78847 0 1457000 -507.78847 -507.78847 0.10644738 -0.039134301 0.223732 0.13474446 -507.78847 0 1457100 -507.78847 -507.78847 -0.0056927 0.040668126 0.01188691 -0.069633136 -507.78847 0 1457200 -507.78847 -507.78847 0.0010305229 0.0011088838 0.0005804574 0.0014022276 -507.78847 0 1457300 -507.78847 -507.78847 1.9449126e-06 6.9064328e-08 2.2262514e-06 3.539422e-06 -507.78847 0 1457400 -507.78847 -507.78847 -6.3393353e-08 8.8298634e-08 -1.0878284e-07 -1.6969586e-07 -507.78847 0 1457444 -507.78847 -507.78847 -8.0657817e-09 -6.5784779e-09 2.6152644e-09 -2.0234132e-08 -507.78847 0 Loop time of 3.02813 on 1 procs for 1064 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 = -507.786719618 -507.788471777 -507.788471777 Force two-norm initial, final = 0.565625 1.82091e-11 Force max component initial, final = 0.452609 1.59743e-11 Final line search alpha, max atom move = 1 1.59743e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4709 | 2.4709 | 2.4709 | 0.0 | 81.60 Neigh | 0.28586 | 0.28586 | 0.28586 | 0.0 | 9.44 Comm | 0.080594 | 0.080594 | 0.080594 | 0.0 | 2.66 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 0.05 Other | | 0.1891 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 286 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457444 -507.86024 -507.86024 28.033897 584.89468 -132.59251 -368.20047 -507.86024 0 1457500 -507.86097 -507.86097 -9.1479794 0.57211822 -11.577529 -16.438527 -507.86097 0 1457600 -507.86098 -507.86098 -3.2537146 -4.8116003 -1.9749478 -2.9745958 -507.86098 0 1457700 -507.86098 -507.86098 -1.589344 -0.047414173 -2.8178318 -1.902786 -507.86098 0 1457800 -507.86098 -507.86098 0.47813581 0.98047099 1.2667373 -0.81280088 -507.86098 0 1457859 -507.86098 -507.86098 -0.025000022 -0.0014297669 0.095607176 -0.16917748 -507.86098 0 Loop time of 1.12382 on 1 procs for 415 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 = -507.860235619 -507.860977158 -507.860977158 Force two-norm initial, final = 0.566124 0.000153661 Force max component initial, final = 0.461638 0.000133543 Final line search alpha, max atom move = 1 0.000133543 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99376 | 0.99376 | 0.99376 | 0.0 | 88.43 Neigh | 0.029297 | 0.029297 | 0.029297 | 0.0 | 2.61 Comm | 0.021618 | 0.021618 | 0.021618 | 0.0 | 1.92 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.05 Other | | 0.07845 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457859 -507.92443 -507.92443 123.86446 709.7103 -94.65056 -243.46638 -507.92443 0 1457900 -507.92478 -507.92478 2.0029285 -0.97445607 3.007376 3.9758654 -507.92478 0 1458000 -507.92479 -507.92479 2.0943994 2.9836639 0.92983449 2.3696997 -507.92479 0 1458100 -507.92479 -507.92479 -0.093876694 0.31021948 -0.63835123 0.046501669 -507.92479 0 1458200 -507.92479 -507.92479 -0.4401019 -0.082711849 -0.65570089 -0.58189297 -507.92479 0 1458300 -507.92479 -507.92479 4.2399038e-05 0.00015057014 0.00051511025 -0.00053848328 -507.92479 0 1458400 -507.92479 -507.92479 2.7081781e-07 5.7664446e-06 2.4656705e-06 -7.4196616e-06 -507.92479 0 1458500 -507.92479 -507.92479 -1.0018589e-07 -3.7941065e-08 9.2399718e-09 -2.7185658e-07 -507.92479 0 1458600 -507.92479 -507.92479 -1.9514374e-08 -1.316888e-08 -1.9763201e-08 -2.5611041e-08 -507.92479 0 1458612 -507.92479 -507.92479 2.1489144e-08 2.9174026e-08 1.9614099e-08 1.5679307e-08 -507.92479 0 Loop time of 2.53723 on 1 procs for 753 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 = -507.924434174 -507.924792134 -507.924792134 Force two-norm initial, final = 0.600524 3.09575e-11 Force max component initial, final = 0.560119 2.30183e-11 Final line search alpha, max atom move = 1 2.30183e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2691 | 2.2691 | 2.2691 | 0.0 | 89.43 Neigh | 0.015427 | 0.015427 | 0.015427 | 0.0 | 0.61 Comm | 0.06899 | 0.06899 | 0.06899 | 0.0 | 2.72 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.04 Other | | 0.1825 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1458612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458612 -507.97484 -507.97484 139.78436 704.90758 -64.428572 -221.12594 -507.97484 0 1458700 -507.97516 -507.97516 -4.3941474 -22.563134 16.603929 -7.2232379 -507.97516 0 1458800 -507.97516 -507.97516 -0.48946409 -0.59209629 0.84466128 -1.7209573 -507.97516 0 1458900 -507.97516 -507.97516 0.098856578 -0.063442376 1.0046129 -0.64460076 -507.97516 0 1459000 -507.97516 -507.97516 -0.030774964 -0.0087653388 -0.019803701 -0.063755852 -507.97516 0 1459100 -507.97516 -507.97516 -0.00031524449 4.4000939e-05 -0.00089259157 -9.7142821e-05 -507.97516 0 1459200 -507.97516 -507.97516 -1.4339437e-07 -7.9740333e-07 -7.5631656e-07 1.1235368e-06 -507.97516 0 1459300 -507.97516 -507.97516 7.6645106e-08 8.5364338e-08 9.0692211e-08 5.3878768e-08 -507.97516 0 1459340 -507.97516 -507.97516 -1.8893066e-09 -4.6778208e-09 -5.5658408e-09 4.5757417e-09 -507.97516 0 Loop time of 1.9719 on 1 procs for 728 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.97484306 -507.975156611 -507.975156611 Force two-norm initial, final = 0.588175 1.43707e-11 Force max component initial, final = 0.55634 4.39342e-12 Final line search alpha, max atom move = 1 4.39342e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7582 | 1.7582 | 1.7582 | 0.0 | 89.16 Neigh | 0.072162 | 0.072162 | 0.072162 | 0.0 | 3.66 Comm | 0.031852 | 0.031852 | 0.031852 | 0.0 | 1.62 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.04 Other | | 0.1087 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459340 -508.01102 -508.01102 127.72519 633.00646 -47.714768 -202.11613 -508.01102 0 1459400 -508.01129 -508.01129 -1.1126299 -4.5780274 -15.457329 16.697467 -508.01129 0 1459500 -508.01131 -508.01131 -4.851472 -3.3670589 -7.0602928 -4.1270641 -508.01131 0 1459600 -508.01131 -508.01131 1.5307703 1.6377016 0.24873985 2.7058693 -508.01131 0 1459700 -508.01131 -508.01131 -2.1069058 -2.2311205 -1.9936259 -2.0959709 -508.01131 0 1459800 -508.01131 -508.01131 0.0012975147 0.0085634664 -0.010674132 0.0060032094 -508.01131 0 1459900 -508.01131 -508.01131 -0.0040523471 -0.0053566096 -0.0029692349 -0.0038311968 -508.01131 0 1460000 -508.01131 -508.01131 0.00049225718 0.00068380554 0.00051841912 0.00027454689 -508.01131 0 1460100 -508.01131 -508.01131 -2.1430366e-06 -2.0675041e-06 -2.0326002e-06 -2.3290054e-06 -508.01131 0 1460167 -508.01131 -508.01131 1.1770609e-07 3.5705945e-07 6.9329389e-08 -7.3270566e-08 -508.01131 0 Loop time of 2.48342 on 1 procs for 827 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 = -508.011022166 -508.011306489 -508.011306489 Force two-norm initial, final = 0.528767 2.93178e-10 Force max component initial, final = 0.499608 2.81744e-10 Final line search alpha, max atom move = 1 2.81744e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0253 | 2.0253 | 2.0253 | 0.0 | 81.55 Neigh | 0.24009 | 0.24009 | 0.24009 | 0.0 | 9.67 Comm | 0.090167 | 0.090167 | 0.090167 | 0.0 | 3.63 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.04 Other | | 0.1268 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 Neighbor list builds = 129 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460167 -508.03295 -508.03295 110.7715 506.04532 -43.773072 -129.95774 -508.03295 0 1460200 -508.03309 -508.03309 -3.1490722 3.1683017 -1.2556337 -11.359885 -508.03309 0 1460300 -508.03309 -508.03309 0.99468994 1.2037747 -0.46445427 2.2447494 -508.03309 0 1460400 -508.03309 -508.03309 -0.24483326 0.033169057 -0.65898749 -0.10868136 -508.03309 0 1460500 -508.03309 -508.03309 0.224794 0.35238898 0.048325394 0.27366764 -508.03309 0 1460600 -508.03309 -508.03309 -0.0080258103 -0.01118737 -0.0048887089 -0.0080013522 -508.03309 0 1460700 -508.03309 -508.03309 -8.0853036e-08 9.836202e-08 -3.2838713e-07 -1.2533996e-08 -508.03309 0 1460800 -508.03309 -508.03309 6.5273635e-09 -3.6011586e-08 -2.234384e-08 7.7937517e-08 -508.03309 0 1460900 -508.03309 -508.03309 -3.0869772e-09 7.3460266e-10 -5.3389954e-10 -9.4616347e-09 -508.03309 0 1460960 -508.03309 -508.03309 -9.9768897e-09 -1.3295312e-08 -5.3317613e-09 -1.1303596e-08 -508.03309 0 Loop time of 1.7597 on 1 procs for 793 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 = -508.032953606 -508.033094501 -508.033094501 Force two-norm initial, final = 0.41548 1.44413e-11 Force max component initial, final = 0.399411 1.04918e-11 Final line search alpha, max atom move = 1 1.04918e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5827 | 1.5827 | 1.5827 | 0.0 | 89.94 Neigh | 0.024027 | 0.024027 | 0.024027 | 0.0 | 1.37 Comm | 0.041648 | 0.041648 | 0.041648 | 0.0 | 2.37 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.05 Other | | 0.1102 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460960 -508.03922 -508.03922 85.382488 298.41694 -56.899359 14.62988 -508.03922 0 1461000 -508.03924 -508.03924 -0.33991733 -3.5176928 0.65620183 1.841739 -508.03924 0 1461100 -508.03925 -508.03925 -0.64643215 -0.17477014 -0.41718207 -1.3473442 -508.03925 0 1461200 -508.03925 -508.03925 0.0461583 -0.55124296 0.23526855 0.45444931 -508.03925 0 1461300 -508.03925 -508.03925 -0.0089730379 0.151641 -0.10001773 -0.078542388 -508.03925 0 1461400 -508.03925 -508.03925 0.0017677833 0.0024329429 0.0011867918 0.0016836151 -508.03925 0 1461500 -508.03925 -508.03925 4.9605502e-06 -4.4465097e-06 1.5678204e-05 3.6499568e-06 -508.03925 0 1461600 -508.03925 -508.03925 5.6244982e-09 1.2394381e-08 -2.0195543e-08 2.4674656e-08 -508.03925 0 1461690 -508.03925 -508.03925 -7.1875125e-09 -1.1599523e-08 -6.2305482e-09 -3.7324664e-09 -508.03925 0 Loop time of 1.71179 on 1 procs for 730 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 = -508.039217337 -508.039245975 -508.039245975 Force two-norm initial, final = 0.240535 1.12043e-11 Force max component initial, final = 0.235541 9.15489e-12 Final line search alpha, max atom move = 1 9.15489e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5875 | 1.5875 | 1.5875 | 0.0 | 92.74 Neigh | 0.0041304 | 0.0041304 | 0.0041304 | 0.0 | 0.24 Comm | 0.028321 | 0.028321 | 0.028321 | 0.0 | 1.65 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.05 Other | | 0.0908 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37142 ave 37142 max 37142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37142 Ave neighs/atom = 320.19 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 : 1461690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461690 -508.02803 -508.02803 75.01505 77.003388 -68.786663 216.82842 -508.02803 0 1461700 -508.02824 -508.02824 -11.909964 -4.3200111 -15.021682 -16.388198 -508.02824 0 1461800 -508.0283 -508.0283 2.0215291 4.1575858 -0.83087196 2.7378734 -508.0283 0 1461900 -508.0283 -508.0283 -1.3725765 -2.0236785 -0.76756658 -1.3264846 -508.0283 0 1462000 -508.0283 -508.0283 -0.44649442 -0.83244844 -0.019397881 -0.48763694 -508.0283 0 1462100 -508.0283 -508.0283 0.00050931801 0.011382235 0.021223234 -0.031077515 -508.0283 0 1462200 -508.0283 -508.0283 -1.6208748e-06 -5.4553206e-05 7.0796219e-05 -2.1105637e-05 -508.0283 0 1462300 -508.0283 -508.0283 9.6842139e-07 1.5883602e-05 -1.0047667e-05 -2.9306716e-06 -508.0283 0 1462400 -508.0283 -508.0283 -1.7648471e-07 1.989538e-08 -3.4057982e-07 -2.0876969e-07 -508.0283 0 1462444 -508.0283 -508.0283 -2.459839e-09 -7.2220488e-09 9.4843076e-10 -1.1058989e-09 -508.0283 0 Loop time of 1.78468 on 1 procs for 754 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 = -508.028026594 -508.028298087 -508.028298087 Force two-norm initial, final = 0.20064 1.23545e-11 Force max component initial, final = 0.171152 5.70107e-12 Final line search alpha, max atom move = 1 5.70107e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6082 | 1.6082 | 1.6082 | 0.0 | 90.11 Neigh | 0.021528 | 0.021528 | 0.021528 | 0.0 | 1.21 Comm | 0.03072 | 0.03072 | 0.03072 | 0.0 | 1.72 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0091012 | 0.0091012 | 0.0091012 | 0.0 | 0.51 Other | | 0.115 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37158 ave 37158 max 37158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37158 Ave neighs/atom = 320.328 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462444 -507.99937 -507.99937 81.016064 -106.04258 -62.547175 411.63795 -507.99937 0 1462500 -508.00018 -508.00018 -22.467781 -11.380632 -36.850977 -19.171736 -508.00018 0 1462600 -508.00021 -508.00021 -3.2260032 -5.7785677 0.61779436 -4.5172363 -508.00021 0 1462700 -508.00021 -508.00021 -1.1028985 1.0370223 -0.92754632 -3.4181715 -508.00021 0 1462800 -508.00021 -508.00021 1.0269711 -1.5581263 -3.1181716 7.7572113 -508.00021 0 1462900 -508.00021 -508.00021 -0.02230116 0.13625501 -0.19010366 -0.013054836 -508.00021 0 1463000 -508.00021 -508.00021 -0.0022273876 -0.0099641733 -0.004508837 0.0077908476 -508.00021 0 1463100 -508.00021 -508.00021 -9.7264825e-06 -5.8542653e-06 -1.3472629e-05 -9.8525535e-06 -508.00021 0 1463200 -508.00021 -508.00021 -2.2545932e-07 -9.8734032e-07 3.9750218e-07 -8.6539807e-08 -508.00021 0 1463246 -508.00021 -508.00021 -5.6961204e-09 -4.0340069e-09 2.4289217e-09 -1.5483276e-08 -508.00021 0 Loop time of 2.37157 on 1 procs for 802 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 = -507.999372753 -508.000209508 -508.000209508 Force two-norm initial, final = 0.358597 2.39055e-11 Force max component initial, final = 0.324953 1.22219e-11 Final line search alpha, max atom move = 1 1.22219e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0844 | 2.0844 | 2.0844 | 0.0 | 87.89 Neigh | 0.11062 | 0.11062 | 0.11062 | 0.0 | 4.66 Comm | 0.039258 | 0.039258 | 0.039258 | 0.0 | 1.66 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.04 Other | | 0.1362 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 1463246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463246 -507.95423 -507.95423 55.011895 -284.25886 -56.69844 505.99299 -507.95423 0 1463300 -507.95538 -507.95538 -34.257575 -43.065508 -28.791979 -30.915237 -507.95538 0 1463400 -507.9554 -507.9554 -0.16468426 0.54755501 -0.98952204 -0.052085741 -507.9554 0 1463500 -507.9554 -507.9554 0.091428731 -0.13574445 0.26130447 0.14872617 -507.9554 0 1463600 -507.9554 -507.9554 0.014814419 0.014855344 0.036501512 -0.0069135974 -507.9554 0 1463700 -507.9554 -507.9554 0.00025097272 -0.004515618 -0.0001034297 0.0053719659 -507.9554 0 1463800 -507.9554 -507.9554 1.2027419e-05 -6.3711351e-05 5.5483451e-05 4.4310157e-05 -507.9554 0 1463900 -507.9554 -507.9554 9.0875744e-09 -7.6285968e-08 6.5983907e-08 3.7564785e-08 -507.9554 0 1464000 -507.9554 -507.9554 5.6136626e-09 8.8680291e-09 1.7536865e-08 -9.5639062e-09 -507.9554 0 1464044 -507.9554 -507.9554 -7.7302018e-10 -6.3290743e-10 8.3712622e-10 -2.5232793e-09 -507.9554 0 Loop time of 1.9976 on 1 procs for 798 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 = -507.954228391 -507.955402115 -507.955402115 Force two-norm initial, final = 0.481498 3.44932e-12 Force max component initial, final = 0.399487 1.99193e-12 Final line search alpha, max atom move = 1 1.99193e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7988 | 1.7988 | 1.7988 | 0.0 | 90.05 Neigh | 0.031273 | 0.031273 | 0.031273 | 0.0 | 1.57 Comm | 0.034707 | 0.034707 | 0.034707 | 0.0 | 1.74 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.05 Other | | 0.1316 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 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 : 1464044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464044 -507.89273 -507.89273 -7.6405418 -454.00358 -61.08475 492.1667 -507.89273 0 1464100 -507.89381 -507.89381 21.38166 1.4490272 -39.335004 102.03096 -507.89381 0 1464200 -507.89382 -507.89382 -0.28055009 -1.5343405 0.15296757 0.53972264 -507.89382 0 1464300 -507.89382 -507.89382 -0.22677961 -0.16271373 -0.33455525 -0.18306986 -507.89382 0 1464400 -507.89382 -507.89382 -0.00016336529 0.0044374832 0.00087255362 -0.0058001327 -507.89382 0 1464500 -507.89382 -507.89382 -1.8737921e-05 -1.67377e-05 -1.9737133e-05 -1.9738929e-05 -507.89382 0 1464600 -507.89382 -507.89382 -1.0472543e-08 -9.3945492e-09 -1.9507056e-08 -2.5160234e-09 -507.89382 0 1464653 -507.89382 -507.89382 -2.5090478e-09 -1.9680933e-09 -2.9757754e-09 -2.5832745e-09 -507.89382 0 Loop time of 1.64902 on 1 procs for 609 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 = -507.892734989 -507.893820525 -507.893820525 Force two-norm initial, final = 0.54883 4.25497e-12 Force max component initial, final = 0.388615 2.34971e-12 Final line search alpha, max atom move = 1 2.34971e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4452 | 1.4452 | 1.4452 | 0.0 | 87.64 Neigh | 0.042755 | 0.042755 | 0.042755 | 0.0 | 2.59 Comm | 0.040653 | 0.040653 | 0.040653 | 0.0 | 2.47 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.05 Other | | 0.1195 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 1464653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464653 -507.81513 -507.81513 -70.763061 -596.24257 -75.556705 459.5101 -507.81513 0 1464700 -507.81606 -507.81606 7.9842895 7.1161974 16.964417 -0.12774591 -507.81606 0 1464800 -507.8161 -507.8161 -0.040373515 2.0216795 -1.741541 -0.40125904 -507.8161 0 1464900 -507.8161 -507.8161 1.0799552 1.8784508 -0.49412887 1.8555436 -507.8161 0 1465000 -507.8161 -507.8161 0.056462575 -0.38964155 1.2406663 -0.68163706 -507.8161 0 1465100 -507.8161 -507.8161 0.016518396 0.047324501 0.0066308582 -0.0044001703 -507.8161 0 1465200 -507.8161 -507.8161 -0.00054555142 -0.00072508871 -0.0033688816 0.0024573161 -507.8161 0 1465300 -507.8161 -507.8161 -4.8044588e-06 0.00022137592 1.5766833e-05 -0.00025155613 -507.8161 0 1465400 -507.8161 -507.8161 2.1530635e-07 2.1976745e-07 2.1286544e-07 2.1328618e-07 -507.8161 0 1465500 -507.8161 -507.8161 1.6928782e-08 1.0581585e-08 1.5602448e-08 2.4602313e-08 -507.8161 0 1465600 -507.8161 -507.8161 -3.0746967e-09 -4.1683517e-09 7.0672261e-10 -5.7624611e-09 -507.8161 0 1465640 -507.8161 -507.8161 -1.206668e-09 -1.2328259e-09 -4.4109305e-09 2.0237523e-09 -507.8161 0 Loop time of 2.8573 on 1 procs for 987 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 = -507.815125359 -507.816100448 -507.816100448 Force two-norm initial, final = 0.612035 4.2681e-12 Force max component initial, final = 0.470825 3.48297e-12 Final line search alpha, max atom move = 1 3.48297e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5733 | 2.5733 | 2.5733 | 0.0 | 90.06 Neigh | 0.049655 | 0.049655 | 0.049655 | 0.0 | 1.74 Comm | 0.054631 | 0.054631 | 0.054631 | 0.0 | 1.91 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.04 Other | | 0.1783 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465640 -507.72471 -507.72471 -70.716969 -650.36709 -87.209993 525.42618 -507.72471 0 1465700 -507.726 -507.726 -6.6039208 35.245341 -10.702695 -44.354409 -507.726 0 1465800 -507.72602 -507.72602 6.2476405 3.8165352 7.5558228 7.3705634 -507.72602 0 1465900 -507.72602 -507.72602 2.3417587 1.0697545 3.4602672 2.4952543 -507.72602 0 1466000 -507.72602 -507.72602 -0.78589468 -0.73699413 -0.98727441 -0.63341551 -507.72602 0 1466100 -507.72602 -507.72602 -0.0083459939 -0.0047758892 -0.012047761 -0.0082143311 -507.72602 0 1466200 -507.72602 -507.72602 1.0638033e-05 -4.4520022e-06 -3.0008119e-05 6.6374221e-05 -507.72602 0 1466300 -507.72602 -507.72602 2.2621374e-06 2.2061448e-06 2.7462495e-06 1.834018e-06 -507.72602 0 1466400 -507.72602 -507.72602 1.4341881e-07 1.5489052e-07 1.616469e-07 1.13719e-07 -507.72602 0 1466451 -507.72602 -507.72602 8.5662265e-09 2.2031229e-08 -1.8582243e-09 5.5256749e-09 -507.72602 0 Loop time of 2.02278 on 1 procs for 811 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 = -507.724714797 -507.726024926 -507.726024926 Force two-norm initial, final = 0.681057 2.17992e-11 Force max component initial, final = 0.513578 1.74029e-11 Final line search alpha, max atom move = 1 1.74029e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8073 | 1.8073 | 1.8073 | 0.0 | 89.35 Neigh | 0.032323 | 0.032323 | 0.032323 | 0.0 | 1.60 Comm | 0.049376 | 0.049376 | 0.049376 | 0.0 | 2.44 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.04 Other | | 0.1327 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466451 -507.63037 -507.63037 18.740515 -575.81715 -77.096786 709.13548 -507.63037 0 1466500 -507.63266 -507.63266 57.793049 178.92975 -65.900323 60.34972 -507.63266 0 1466600 -507.63275 -507.63275 0.24838861 2.8206609 1.5671152 -3.6426102 -507.63275 0 1466700 -507.63275 -507.63275 -0.33879263 -1.5212046 0.38508621 0.11974044 -507.63275 0 1466800 -507.63275 -507.63275 0.72904136 1.0323734 0.86052267 0.29422798 -507.63275 0 1466900 -507.63275 -507.63275 -0.038166422 0.033319227 -0.052643168 -0.095175324 -507.63275 0 1467000 -507.63275 -507.63275 -0.00021745576 0.00026176255 -5.6235201e-05 -0.00085789462 -507.63275 0 1467100 -507.63275 -507.63275 -3.1039222e-06 6.2199701e-06 -1.2095648e-05 -3.4360884e-06 -507.63275 0 1467200 -507.63275 -507.63275 3.1249365e-10 3.0882486e-09 9.8897174e-10 -3.1397394e-09 -507.63275 0 1467246 -507.63275 -507.63275 1.4920702e-08 3.3354504e-08 -2.7762311e-09 1.4183832e-08 -507.63275 0 Loop time of 1.75421 on 1 procs for 795 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 = -507.630367551 -507.63275325 -507.63275325 Force two-norm initial, final = 0.751394 2.88343e-11 Force max component initial, final = 0.560014 2.63506e-11 Final line search alpha, max atom move = 1 2.63506e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5766 | 1.5766 | 1.5766 | 0.0 | 89.88 Neigh | 0.04253 | 0.04253 | 0.04253 | 0.0 | 2.42 Comm | 0.034358 | 0.034358 | 0.034358 | 0.0 | 1.96 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.05 Other | | 0.09959 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467246 -507.54305 -507.54305 46.79264 -523.64261 -80.689627 744.71016 -507.54305 0 1467300 -507.54561 -507.54561 -41.943029 -85.501934 -26.482308 -13.844846 -507.54561 0 1467400 -507.54566 -507.54566 0.90386404 0.68567924 0.68110133 1.3448116 -507.54566 0 1467500 -507.54566 -507.54566 -1.1166629 -0.745843 0.59592376 -3.2000693 -507.54566 0 1467600 -507.54566 -507.54566 0.019717183 0.017714708 0.012987787 0.028449053 -507.54566 0 1467700 -507.54566 -507.54566 0.00018739093 0.0012072118 0.0013122184 -0.0019572574 -507.54566 0 1467800 -507.54566 -507.54566 5.6259801e-06 2.267536e-05 1.6271132e-05 -2.2068552e-05 -507.54566 0 1467900 -507.54566 -507.54566 1.106479e-07 1.8644479e-07 2.5958611e-07 -1.140872e-07 -507.54566 0 1468000 -507.54566 -507.54566 1.0981131e-08 2.9174677e-08 1.5036693e-08 -1.1267978e-08 -507.54566 0 1468061 -507.54566 -507.54566 2.0434031e-09 -1.8417474e-09 2.7803443e-09 5.1916124e-09 -507.54566 0 Loop time of 2.43367 on 1 procs for 815 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 = -507.543053758 -507.545663949 -507.545663949 Force two-norm initial, final = 0.751973 6.47084e-12 Force max component initial, final = 0.588204 4.10009e-12 Final line search alpha, max atom move = 1 4.10009e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1868 | 2.1868 | 2.1868 | 0.0 | 89.86 Neigh | 0.031866 | 0.031866 | 0.031866 | 0.0 | 1.31 Comm | 0.037592 | 0.037592 | 0.037592 | 0.0 | 1.54 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.04 Other | | 0.1762 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468061 -507.46584 -507.46584 26.59212 -468.97972 -86.092004 634.84808 -507.46584 0 1468100 -507.46765 -507.46765 47.49542 22.130129 51.014531 69.3416 -507.46765 0 1468200 -507.46775 -507.46775 5.23778 11.325981 -4.0254731 8.4128321 -507.46775 0 1468300 -507.46775 -507.46775 -0.56237089 -1.2046737 1.4306717 -1.9131107 -507.46775 0 1468400 -507.46775 -507.46775 0.030809474 -0.021095088 0.0084555573 0.10506795 -507.46775 0 1468500 -507.46775 -507.46775 -3.8235263e-06 -0.00042026135 0.00066601684 -0.00025722607 -507.46775 0 1468600 -507.46775 -507.46775 1.2184519e-06 1.5300111e-06 8.6217294e-07 1.2631715e-06 -507.46775 0 1468655 -507.46775 -507.46775 1.3604371e-09 8.3082027e-09 -3.6069922e-09 -6.1989923e-10 -507.46775 0 Loop time of 1.35267 on 1 procs for 594 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 = -507.465839963 -507.467753621 -507.467753621 Force two-norm initial, final = 0.652851 8.66851e-12 Force max component initial, final = 0.50153 6.56559e-12 Final line search alpha, max atom move = 1 6.56559e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1807 | 1.1807 | 1.1807 | 0.0 | 87.28 Neigh | 0.06586 | 0.06586 | 0.06586 | 0.0 | 4.87 Comm | 0.027648 | 0.027648 | 0.027648 | 0.0 | 2.04 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.05 Other | | 0.07767 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468655 -507.40018 -507.40018 40.796847 -327.86576 -75.676141 525.93244 -507.40018 0 1468700 -507.40143 -507.40143 -6.185951 29.900109 -48.349406 -0.10855577 -507.40143 0 1468800 -507.40148 -507.40148 0.99152986 -1.1564586 2.7303559 1.4006922 -507.40148 0 1468900 -507.40148 -507.40148 0.26404369 -0.15639073 1.5570969 -0.60857509 -507.40148 0 1469000 -507.40148 -507.40148 0.46995553 0.99906913 0.60979611 -0.19899866 -507.40148 0 1469100 -507.40148 -507.40148 -0.067608377 -0.017547773 0.111893 -0.29717035 -507.40148 0 1469200 -507.40148 -507.40148 -0.0077067856 -0.011202219 -0.024614391 0.012696253 -507.40148 0 1469300 -507.40148 -507.40148 -0.0016555521 -0.001604668 -0.00031167591 -0.0030503123 -507.40148 0 1469400 -507.40148 -507.40148 3.4202134e-05 -0.00026058909 -0.0002225858 0.0005857813 -507.40148 0 1469500 -507.40148 -507.40148 -1.390811e-07 -2.6273856e-07 -1.1241993e-07 -4.2084807e-08 -507.40148 0 1469589 -507.40148 -507.40148 -3.4994699e-09 -4.1470221e-09 -1.9640864e-09 -4.387301e-09 -507.40148 0 Loop time of 2.04003 on 1 procs for 934 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 = -507.400176168 -507.401482294 -507.401482294 Force two-norm initial, final = 0.515637 5.23701e-12 Force max component initial, final = 0.415559 3.4664e-12 Final line search alpha, max atom move = 1 3.4664e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8649 | 1.8649 | 1.8649 | 0.0 | 91.41 Neigh | 0.014533 | 0.014533 | 0.014533 | 0.0 | 0.71 Comm | 0.038276 | 0.038276 | 0.038276 | 0.0 | 1.88 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.05 Other | | 0.1211 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1469589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469589 -507.34908 -507.34908 69.375559 -153.18776 -58.166358 419.48079 -507.34908 0 1469600 -507.34972 -507.34972 -8.9175994 -7.0313788 -0.532326 -19.189093 -507.34972 0 1469700 -507.34988 -507.34988 2.1270089 1.4161228 -0.45493538 5.4198392 -507.34988 0 1469800 -507.34988 -507.34988 2.1014829 2.8520553 3.3026623 0.14973122 -507.34988 0 1469900 -507.34988 -507.34988 0.70687914 -1.8116472 1.1284204 2.8038642 -507.34988 0 1470000 -507.34988 -507.34988 0.0089573475 -0.060669725 -0.0047083712 0.092250139 -507.34988 0 1470100 -507.34988 -507.34988 0.012655083 0.02511592 0.13663893 -0.1237896 -507.34988 0 1470200 -507.34988 -507.34988 0.0014465921 0.0020645233 0.0055836507 -0.0033083977 -507.34988 0 1470300 -507.34988 -507.34988 0.0021085369 0.0021889807 0.0021331589 0.0020034711 -507.34988 0 1470400 -507.34988 -507.34988 1.6581973e-07 -2.3479691e-07 5.3850216e-07 1.9375394e-07 -507.34988 0 1470449 -507.34988 -507.34988 1.1255498e-09 1.4552348e-09 2.4253542e-10 1.6788793e-09 -507.34988 0 Loop time of 2.03112 on 1 procs for 860 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 = -507.349078307 -507.349881775 -507.349881775 Force two-norm initial, final = 0.374496 4.22118e-12 Force max component initial, final = 0.331502 1.32676e-12 Final line search alpha, max atom move = 1 1.32676e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8327 | 1.8327 | 1.8327 | 0.0 | 90.23 Neigh | 0.030497 | 0.030497 | 0.030497 | 0.0 | 1.50 Comm | 0.03832 | 0.03832 | 0.03832 | 0.0 | 1.89 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.05 Other | | 0.1283 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470449 -507.31476 -507.31476 86.577525 -13.275751 -35.10751 308.11584 -507.31476 0 1470500 -507.31514 -507.31514 -24.683181 12.964584 -70.595655 -16.418472 -507.31514 0 1470600 -507.31515 -507.31515 -0.18134895 -0.16753257 -0.15908175 -0.21743252 -507.31515 0 1470700 -507.31515 -507.31515 -0.16325652 -0.27468489 -0.15574913 -0.059335528 -507.31515 0 1470800 -507.31515 -507.31515 -0.019396925 -0.017581652 -0.018818413 -0.021790709 -507.31515 0 1470900 -507.31515 -507.31515 0.00031957081 0.00031529784 0.00033313921 0.00031027537 -507.31515 0 1471000 -507.31515 -507.31515 -2.4156779e-07 -1.9256242e-07 -2.7754833e-07 -2.5459262e-07 -507.31515 0 1471100 -507.31515 -507.31515 -1.7027847e-09 -4.7759174e-09 5.3582613e-08 -5.3915049e-08 -507.31515 0 1471156 -507.31515 -507.31515 1.5858156e-09 -1.5101658e-09 1.1376099e-09 5.1300026e-09 -507.31515 0 Loop time of 2.08313 on 1 procs for 707 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 = -507.314755186 -507.315149229 -507.315149229 Force two-norm initial, final = 0.257624 4.54393e-12 Force max component initial, final = 0.243532 4.05482e-12 Final line search alpha, max atom move = 1 4.05482e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8741 | 1.8741 | 1.8741 | 0.0 | 89.97 Neigh | 0.057431 | 0.057431 | 0.057431 | 0.0 | 2.76 Comm | 0.030925 | 0.030925 | 0.030925 | 0.0 | 1.48 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.04 Other | | 0.1196 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37558 ave 37558 max 37558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37558 Ave neighs/atom = 323.776 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 : 1471156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471156 -507.29739 -507.29739 61.228149 25.832981 -12.010872 169.86234 -507.29739 0 1471200 -507.29747 -507.29747 11.994985 30.749773 7.371229 -2.1360479 -507.29747 0 1471300 -507.29748 -507.29748 -0.028576244 1.687525 -0.04514539 -1.7281083 -507.29748 0 1471400 -507.29748 -507.29748 0.015762161 -0.033424239 -0.030924375 0.1116351 -507.29748 0 1471500 -507.29748 -507.29748 0.013364118 0.0017745047 0.010790548 0.027527302 -507.29748 0 1471600 -507.29748 -507.29748 -1.1925033e-07 9.6132721e-07 1.5342153e-06 -2.8532935e-06 -507.29748 0 1471700 -507.29748 -507.29748 -7.3048871e-09 -3.0106488e-09 -4.2086068e-08 2.3182056e-08 -507.29748 0 1471770 -507.29748 -507.29748 5.6600368e-09 -8.510913e-10 9.6400374e-09 8.1911643e-09 -507.29748 0 Loop time of 1.49203 on 1 procs for 614 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.297385447 -507.297480153 -507.297480153 Force two-norm initial, final = 0.140512 1.02522e-11 Force max component initial, final = 0.134277 7.62115e-12 Final line search alpha, max atom move = 1 7.62115e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3357 | 1.3357 | 1.3357 | 0.0 | 89.52 Neigh | 0.037166 | 0.037166 | 0.037166 | 0.0 | 2.49 Comm | 0.026285 | 0.026285 | 0.026285 | 0.0 | 1.76 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.05 Other | | 0.09193 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1471770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471770 -507.2965 -507.2965 26.140546 49.300442 8.087432 21.033763 -507.2965 0 1471800 -507.29652 -507.29652 0.077278182 1.5766761 -1.9411505 0.59630894 -507.29652 0 1471900 -507.29652 -507.29652 -0.25224203 -0.20781275 -0.27844235 -0.27047099 -507.29652 0 1472000 -507.29652 -507.29652 -0.12058675 0.029748346 -0.16355643 -0.22795216 -507.29652 0 1472100 -507.29652 -507.29652 -0.042096529 0.064297929 -0.093498529 -0.097088985 -507.29652 0 1472200 -507.29652 -507.29652 0.0014967504 0.0024324666 0.015649352 -0.013591567 -507.29652 0 1472298 -507.29652 -507.29652 0.00035252807 -0.00066320125 0.00083570417 0.00088508128 -507.29652 0 Loop time of 1.17611 on 1 procs for 528 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 = -507.29650471 -507.296520778 -507.296520778 Force two-norm initial, final = 0.0470342 1.10518e-06 Force max component initial, final = 0.0389755 6.99724e-07 Final line search alpha, max atom move = 1 6.99724e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0727 | 1.0727 | 1.0727 | 0.0 | 91.20 Neigh | 0.0030029 | 0.0030029 | 0.0030029 | 0.0 | 0.26 Comm | 0.021206 | 0.021206 | 0.021206 | 0.0 | 1.80 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.05 Other | | 0.07853 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472298 -507.3136 -507.3136 -16.49631 66.042687 24.061878 -139.59349 -507.3136 0 1472300 -507.31361 -507.31361 -127.41842 -176.64061 -138.98176 -66.632889 -507.31361 0 1472400 -507.31379 -507.31379 -2.8238381 -0.89628528 1.8167615 -9.3919906 -507.31379 0 1472500 -507.31379 -507.31379 0.014697681 -0.083927805 2.8795203 -2.7514994 -507.31379 0 1472600 -507.3138 -507.3138 -0.22600763 1.20948 1.0011445 -2.8886475 -507.3138 0 1472700 -507.3138 -507.3138 -0.048911026 0.22990254 -0.17067422 -0.2059614 -507.3138 0 1472800 -507.3138 -507.3138 0.0074085138 0.010503461 0.0058890378 0.0058330422 -507.3138 0 1472900 -507.3138 -507.3138 2.4638008e-06 6.0237103e-05 -5.0970342e-05 -1.875358e-06 -507.3138 0 1473000 -507.3138 -507.3138 -5.3138703e-08 -2.8837103e-08 -8.0551218e-08 -5.0027788e-08 -507.3138 0 1473100 -507.3138 -507.3138 1.4010024e-08 -2.215814e-08 2.4275965e-08 3.9912248e-08 -507.3138 0 1473141 -507.3138 -507.3138 1.4596544e-09 -9.4253086e-10 1.0001592e-09 4.3213348e-09 -507.3138 0 Loop time of 2.00073 on 1 procs for 843 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 = -507.313598906 -507.313795589 -507.313795589 Force two-norm initial, final = 0.138091 4.23386e-12 Force max component initial, final = 0.11036 3.41631e-12 Final line search alpha, max atom move = 1 3.41631e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.771 | 1.771 | 1.771 | 0.0 | 88.52 Neigh | 0.05475 | 0.05475 | 0.05475 | 0.0 | 2.74 Comm | 0.063048 | 0.063048 | 0.063048 | 0.0 | 3.15 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.05 Other | | 0.1107 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473141 -507.35016 -507.35016 -25.462077 164.15003 38.295833 -278.8321 -507.35016 0 1473200 -507.3507 -507.3507 6.7118126 13.328685 -12.979358 19.786111 -507.3507 0 1473300 -507.35073 -507.35073 -10.396963 -16.479786 2.6326494 -17.343751 -507.35073 0 1473400 -507.35074 -507.35074 0.56112448 -0.69963578 1.8494114 0.53359784 -507.35074 0 1473500 -507.35074 -507.35074 0.59032507 0.8072788 1.1294546 -0.16575823 -507.35074 0 1473600 -507.35074 -507.35074 0.0010913159 -0.00013014886 0.0044906775 -0.0010865808 -507.35074 0 1473700 -507.35074 -507.35074 0.010972992 0.0077785107 0.013054691 0.012085776 -507.35074 0 1473800 -507.35074 -507.35074 0.0010958907 0.0019267525 0.00054618121 0.00081473834 -507.35074 0 1473900 -507.35074 -507.35074 -1.0028316e-07 -2.0007502e-06 -1.9627169e-06 3.6626176e-06 -507.35074 0 1474000 -507.35074 -507.35074 6.0464036e-10 -2.8682547e-09 4.2671116e-09 4.1506412e-10 -507.35074 0 1474061 -507.35074 -507.35074 -1.5584e-09 -9.3136325e-10 -2.2847594e-09 -1.4590775e-09 -507.35074 0 Loop time of 2.83326 on 1 procs for 920 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 = -507.350160887 -507.350737031 -507.350737031 Force two-norm initial, final = 0.276537 2.73172e-12 Force max component initial, final = 0.220422 1.80594e-12 Final line search alpha, max atom move = 1 1.80594e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4826 | 2.4826 | 2.4826 | 0.0 | 87.62 Neigh | 0.067088 | 0.067088 | 0.067088 | 0.0 | 2.37 Comm | 0.071535 | 0.071535 | 0.071535 | 0.0 | 2.52 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.04 Other | | 0.2107 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 1474061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474061 -507.40547 -507.40547 -5.8364059 320.51457 52.031905 -390.05569 -507.40547 0 1474100 -507.40641 -507.40641 -108.00435 -128.40582 -124.79167 -70.815549 -507.40641 0 1474200 -507.40652 -507.40652 -7.681638 -6.2798222 -8.004616 -8.7604759 -507.40652 0 1474300 -507.40652 -507.40652 1.0759486 -0.22840588 0.56209803 2.8941535 -507.40652 0 1474400 -507.40652 -507.40652 -0.8389261 0.83704425 -0.52164194 -2.8321806 -507.40652 0 1474500 -507.40652 -507.40652 -0.017374838 -0.01370232 -0.022413506 -0.016008689 -507.40652 0 1474600 -507.40652 -507.40652 -0.00074120097 -0.0032575901 -0.0014229056 0.0024568928 -507.40652 0 1474700 -507.40652 -507.40652 -6.7566768e-06 -3.7781346e-07 2.0107554e-05 -3.9999771e-05 -507.40652 0 1474800 -507.40652 -507.40652 -4.1499002e-07 2.1925835e-07 -6.7976533e-08 -1.3962519e-06 -507.40652 0 1474900 -507.40652 -507.40652 8.2215978e-09 2.6286638e-09 2.3760321e-08 -1.7241917e-09 -507.40652 0 1474975 -507.40652 -507.40652 -6.1813223e-10 -2.8929716e-09 9.2674124e-10 1.1183368e-10 -507.40652 0 Loop time of 2.18632 on 1 procs for 914 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 = -507.405470809 -507.406519958 -507.406519958 Force two-norm initial, final = 0.422707 2.77669e-12 Force max component initial, final = 0.308304 2.2861e-12 Final line search alpha, max atom move = 1 2.2861e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9308 | 1.9308 | 1.9308 | 0.0 | 88.31 Neigh | 0.06396 | 0.06396 | 0.06396 | 0.0 | 2.93 Comm | 0.043433 | 0.043433 | 0.043433 | 0.0 | 1.99 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.05 Other | | 0.1468 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 1474975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474975 -507.47717 -507.47717 12.562158 465.44286 64.401001 -492.15738 -507.47717 0 1475000 -507.47865 -507.47865 -213.96696 -102.69727 -162.86413 -376.33947 -507.47865 0 1475100 -507.47877 -507.47877 -0.79873801 -1.4905326 -1.1002092 0.19452775 -507.47877 0 1475200 -507.47877 -507.47877 -0.11108499 -0.83432904 -1.7216942 2.2227683 -507.47877 0 1475300 -507.47877 -507.47877 0.15900444 -0.39777671 0.27054862 0.6042414 -507.47877 0 1475400 -507.47877 -507.47877 -0.0007421417 0.032772711 0.015722985 -0.050722121 -507.47877 0 1475500 -507.47877 -507.47877 -1.8019693e-05 -2.8706901e-05 -3.9075146e-05 1.3722967e-05 -507.47877 0 1475600 -507.47877 -507.47877 1.941947e-08 2.1502518e-09 2.5536333e-08 3.0571826e-08 -507.47877 0 1475700 -507.47877 -507.47877 -7.856254e-10 -4.1737015e-10 -3.7421935e-09 1.8026874e-09 -507.47877 0 1475737 -507.47877 -507.47877 -4.7177405e-10 1.5967325e-09 -1.8480528e-09 -1.1640019e-09 -507.47877 0 Loop time of 1.80178 on 1 procs for 762 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 = -507.477170757 -507.478770858 -507.478770858 Force two-norm initial, final = 0.561687 2.53048e-12 Force max component initial, final = 0.388944 1.46032e-12 Final line search alpha, max atom move = 1 1.46032e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5841 | 1.5841 | 1.5841 | 0.0 | 87.92 Neigh | 0.051718 | 0.051718 | 0.051718 | 0.0 | 2.87 Comm | 0.04862 | 0.04862 | 0.04862 | 0.0 | 2.70 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.05 Other | | 0.1161 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475737 -507.56274 -507.56274 -4.586482 535.12036 65.530224 -614.41003 -507.56274 0 1475800 -507.56501 -507.56501 -12.828333 -23.108319 8.2555753 -23.632255 -507.56501 0 1475900 -507.56506 -507.56506 -0.71959268 -0.75881684 -0.59957519 -0.80038603 -507.56506 0 1476000 -507.56506 -507.56506 0.53952877 1.8077626 -0.7766843 0.58750803 -507.56506 0 1476100 -507.56506 -507.56506 0.015577447 0.23123973 -0.22750741 0.043000026 -507.56506 0 1476200 -507.56506 -507.56506 0.0017514621 0.0018297003 0.00072305302 0.0027016329 -507.56506 0 1476300 -507.56506 -507.56506 6.0273225e-07 -7.8871448e-06 7.4834364e-06 2.2119051e-06 -507.56506 0 1476400 -507.56506 -507.56506 1.3872389e-09 -1.7820892e-08 1.9668411e-08 2.3141985e-09 -507.56506 0 1476402 -507.56506 -507.56506 2.6177316e-08 2.9166462e-08 1.1898346e-08 3.746714e-08 -507.56506 0 Loop time of 1.71931 on 1 procs for 665 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 = -507.56274404 -507.56505874 -507.56505874 Force two-norm initial, final = 0.673595 4.00723e-11 Force max component initial, final = 0.485474 2.96074e-11 Final line search alpha, max atom move = 1 2.96074e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5019 | 1.5019 | 1.5019 | 0.0 | 87.35 Neigh | 0.044495 | 0.044495 | 0.044495 | 0.0 | 2.59 Comm | 0.032668 | 0.032668 | 0.032668 | 0.0 | 1.90 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.05 Other | | 0.1393 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476402 -507.66055 -507.66055 -47.805728 532.84657 52.061402 -728.32515 -507.66055 0 1476500 -507.66331 -507.66331 -6.7244345 -7.8194972 -6.0046155 -6.3491908 -507.66331 0 1476600 -507.66332 -507.66332 6.3731601 7.8602996 2.4353873 8.8237933 -507.66332 0 1476700 -507.66332 -507.66332 1.1698722 0.56335551 1.0033565 1.9429047 -507.66332 0 1476800 -507.66332 -507.66332 -0.044938536 -0.085890732 0.073436357 -0.12236123 -507.66332 0 1476900 -507.66332 -507.66332 -0.001155124 -0.00018533428 -0.0019087982 -0.0013712396 -507.66332 0 1476983 -507.66332 -507.66332 1.7979579e-05 2.0079011e-05 1.3060471e-05 2.0799253e-05 -507.66332 0 Loop time of 1.39606 on 1 procs for 581 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.660554832 -507.663317943 -507.663317943 Force two-norm initial, final = 0.74396 3.47006e-08 Force max component initial, final = 0.575362 1.64329e-08 Final line search alpha, max atom move = 1 1.64329e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.222 | 1.222 | 1.222 | 0.0 | 87.54 Neigh | 0.037948 | 0.037948 | 0.037948 | 0.0 | 2.72 Comm | 0.028008 | 0.028008 | 0.028008 | 0.0 | 2.01 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.05 Other | | 0.1073 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476983 -507.76398 -507.76398 19.179547 615.01035 64.413933 -621.88564 -507.76398 0 1477000 -507.76549 -507.76549 -97.738471 -204.24016 -120.7449 31.76964 -507.76549 0 1477100 -507.76571 -507.76571 3.8575257 -0.65986643 6.4668942 5.7655492 -507.76571 0 1477200 -507.76572 -507.76572 -2.1771484 -1.3513657 -1.211682 -3.9683975 -507.76572 0 1477300 -507.76572 -507.76572 0.090334404 0.29490303 0.8602414 -0.88414122 -507.76572 0 1477400 -507.76572 -507.76572 0.0094603792 -0.013957503 -0.0050357374 0.047374378 -507.76572 0 1477500 -507.76572 -507.76572 6.3950531e-05 0.00014919631 0.000241697 -0.00019904172 -507.76572 0 1477589 -507.76572 -507.76572 -7.1252865e-07 -6.1175077e-06 -8.1073885e-06 1.208731e-05 -507.76572 0 Loop time of 1.57746 on 1 procs for 606 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 = -507.763978435 -507.76572029 -507.76572029 Force two-norm initial, final = 0.712613 1.26018e-08 Force max component initial, final = 0.491166 9.54828e-09 Final line search alpha, max atom move = 1 9.54828e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3825 | 1.3825 | 1.3825 | 0.0 | 87.64 Neigh | 0.048068 | 0.048068 | 0.048068 | 0.0 | 3.05 Comm | 0.030007 | 0.030007 | 0.030007 | 0.0 | 1.90 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.05 Other | | 0.1159 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 1477589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477589 -507.86067 -507.86067 61.68019 619.68389 74.460031 -509.10335 -507.86067 0 1477600 -507.86159 -507.86159 -68.248491 -155.18551 -53.923145 4.3631799 -507.86159 0 1477700 -507.86179 -507.86179 -0.55314811 -17.834611 17.751102 -1.5759351 -507.86179 0 1477800 -507.8618 -507.8618 -0.39621348 0.72095807 -0.49015996 -1.4194385 -507.8618 0 1477900 -507.8618 -507.8618 -0.0067224228 -0.0026493909 -0.010213635 -0.0073042428 -507.8618 0 1478000 -507.8618 -507.8618 1.8010164e-06 5.0994012e-06 -6.3725653e-06 6.6762134e-06 -507.8618 0 1478100 -507.8618 -507.8618 -2.461945e-08 -3.6282815e-08 4.655154e-08 -8.4127075e-08 -507.8618 0 1478166 -507.8618 -507.8618 8.2974944e-10 5.378542e-10 -6.8151657e-11 2.0195458e-09 -507.8618 0 Loop time of 1.51989 on 1 procs for 577 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 = -507.86066558 -507.86179752 -507.86179752 Force two-norm initial, final = 0.649929 2.22238e-12 Force max component initial, final = 0.489371 1.59517e-12 Final line search alpha, max atom move = 1 1.59517e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3292 | 1.3292 | 1.3292 | 0.0 | 87.45 Neigh | 0.080631 | 0.080631 | 0.080631 | 0.0 | 5.31 Comm | 0.027901 | 0.027901 | 0.027901 | 0.0 | 1.84 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.05 Other | | 0.08131 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478166 -507.94477 -507.94477 29.53033 504.04717 85.528107 -500.98429 -507.94477 0 1478200 -507.94577 -507.94577 -2.2814311 6.4801121 39.152163 -52.476568 -507.94577 0 1478300 -507.94586 -507.94586 12.220856 15.997829 23.085524 -2.4207844 -507.94586 0 1478400 -507.94587 -507.94587 2.2783754 4.2415354 6.4489206 -3.8553297 -507.94587 0 1478500 -507.94588 -507.94588 -1.3375629 -1.7906792 -1.924486 -0.29752353 -507.94588 0 1478600 -507.94588 -507.94588 0.1185878 0.039964146 0.16550091 0.15029835 -507.94588 0 1478700 -507.94588 -507.94588 -0.0013684888 -0.0041159864 -0.0024485505 0.0024590705 -507.94588 0 1478800 -507.94588 -507.94588 -0.00025176953 -0.00094858261 -0.00029910612 0.00049238014 -507.94588 0 1478900 -507.94588 -507.94588 -9.4701841e-07 -6.8285197e-07 -7.2019278e-07 -1.4380105e-06 -507.94588 0 1479000 -507.94588 -507.94588 1.1858482e-08 -1.2795961e-08 4.9166958e-08 -7.9555175e-10 -507.94588 0 1479090 -507.94588 -507.94588 -9.2914941e-10 -1.2189331e-09 -2.8710528e-10 -1.2814098e-09 -507.94588 0 Loop time of 2.37249 on 1 procs for 924 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 = -507.94476947 -507.945875567 -507.945875567 Force two-norm initial, final = 0.580137 3.20982e-12 Force max component initial, final = 0.39803 1.01207e-12 Final line search alpha, max atom move = 1 1.01207e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8906 | 1.8906 | 1.8906 | 0.0 | 79.69 Neigh | 0.27248 | 0.27248 | 0.27248 | 0.0 | 11.49 Comm | 0.068016 | 0.068016 | 0.068016 | 0.0 | 2.87 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.04 Other | | 0.1401 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 244 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479090 -508.01466 -508.01466 -33.126184 323.65993 104.89756 -527.93604 -508.01466 0 1479100 -508.0155 -508.0155 -110.56538 -24.428784 -1.7501595 -305.5172 -508.0155 0 1479200 -508.01584 -508.01584 18.858214 25.255968 28.715285 2.6033892 -508.01584 0 1479300 -508.01586 -508.01586 -13.244154 -14.257675 -19.552749 -5.9220374 -508.01586 0 1479400 -508.01587 -508.01587 -4.3721162 -3.0640807 -4.7358818 -5.3163862 -508.01587 0 1479500 -508.01587 -508.01587 0.038021887 0.14713379 0.039082274 -0.072150403 -508.01587 0 1479600 -508.01587 -508.01587 -0.015222738 -0.018761403 -0.012143452 -0.014763358 -508.01587 0 1479700 -508.01587 -508.01587 -5.4146031e-05 -0.00064507477 -0.00010776644 0.00059040311 -508.01587 0 1479800 -508.01587 -508.01587 2.9783375e-07 3.3527149e-06 -2.3694933e-06 -8.972042e-08 -508.01587 0 1479900 -508.01587 -508.01587 -9.4643462e-08 -1.4827985e-07 -1.6888269e-07 3.3232154e-08 -508.01587 0 1480000 -508.01587 -508.01587 -1.7036149e-08 -3.5752122e-08 -7.28172e-09 -8.0746042e-09 -508.01587 0 1480053 -508.01587 -508.01587 1.3757377e-09 5.9127039e-10 2.4665575e-09 1.0693852e-09 -508.01587 0 Loop time of 2.09377 on 1 procs for 963 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.014664347 -508.01586739 -508.01586739 Force two-norm initial, final = 0.513723 2.44889e-12 Force max component initial, final = 0.416866 1.94744e-12 Final line search alpha, max atom move = 1 1.94744e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.76 | 1.76 | 1.76 | 0.0 | 84.06 Neigh | 0.1564 | 0.1564 | 0.1564 | 0.0 | 7.47 Comm | 0.050267 | 0.050267 | 0.050267 | 0.0 | 2.40 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.05 Other | | 0.1258 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 Neighbor list builds = 202 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 : 1480053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480053 -508.06951 -508.06951 -76.827142 121.7531 126.91054 -479.14506 -508.06951 0 1480100 -508.07039 -508.07039 -22.223366 33.16055 -0.94696227 -98.883687 -508.07039 0 1480200 -508.07047 -508.07047 8.0412453 9.9095443 20.692535 -6.4783438 -508.07047 0 1480300 -508.07047 -508.07047 0.12827002 0.11312436 -0.0060747901 0.27776048 -508.07047 0 1480400 -508.07047 -508.07047 -0.0037851004 -0.0037982602 -0.0042540699 -0.0033029712 -508.07047 0 1480500 -508.07047 -508.07047 1.337906e-05 4.2532743e-05 3.5422181e-05 -3.7817745e-05 -508.07047 0 1480600 -508.07047 -508.07047 -1.0829442e-08 -5.6012214e-09 -1.2034571e-08 -1.4852535e-08 -508.07047 0 1480647 -508.07047 -508.07047 -5.6774268e-09 2.1538894e-08 -8.3167564e-09 -3.0254418e-08 -508.07047 0 Loop time of 1.301 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.0695113 -508.070472628 -508.070472628 Force two-norm initial, final = 0.420164 3.01535e-11 Force max component initial, final = 0.378299 2.3889e-11 Final line search alpha, max atom move = 1 2.3889e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0796 | 1.0796 | 1.0796 | 0.0 | 82.98 Neigh | 0.11307 | 0.11307 | 0.11307 | 0.0 | 8.69 Comm | 0.031188 | 0.031188 | 0.031188 | 0.0 | 2.40 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.08 Other | | 0.07592 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 148 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480647 -508.10729 -508.10729 -85.387948 -80.749843 138.91007 -314.32407 -508.10729 0 1480700 -508.10768 -508.10768 -0.084110166 -5.1175093 -3.1154813 7.9806602 -508.10768 0 1480800 -508.10769 -508.10769 0.0062890508 0.5372057 0.015982888 -0.53432144 -508.10769 0 1480900 -508.10769 -508.10769 -0.045722159 -0.10790611 0.31858932 -0.34784969 -508.10769 0 1481000 -508.10769 -508.10769 -0.00016472207 -0.0044538103 0.0029332314 0.0010264127 -508.10769 0 1481100 -508.10769 -508.10769 6.2174139e-08 1.7845239e-08 1.0930001e-07 5.9377168e-08 -508.10769 0 1481200 -508.10769 -508.10769 8.2088623e-09 -8.1534042e-09 3.1815743e-08 9.6424839e-10 -508.10769 0 1481254 -508.10769 -508.10769 -1.8095242e-09 1.4212829e-09 -4.4535193e-09 -2.3963363e-09 -508.10769 0 Loop time of 1.31436 on 1 procs for 607 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.10728701 -508.107691244 -508.107691244 Force two-norm initial, final = 0.28909 4.45969e-12 Force max component initial, final = 0.248139 3.51523e-12 Final line search alpha, max atom move = 1 3.51523e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1734 | 1.1734 | 1.1734 | 0.0 | 89.28 Neigh | 0.027573 | 0.027573 | 0.027573 | 0.0 | 2.10 Comm | 0.027983 | 0.027983 | 0.027983 | 0.0 | 2.13 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.06 Other | | 0.08435 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37190 ave 37190 max 37190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37190 Ave neighs/atom = 320.603 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 : 1481254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481254 -508.12562 -508.12562 -89.70984 -299.52331 122.76011 -92.366318 -508.12562 0 1481300 -508.12568 -508.12568 -1.0078226 3.3413496 -5.2793645 -1.0854529 -508.12568 0 1481400 -508.12568 -508.12568 -0.085674521 2.5941218 -1.7557716 -1.0953737 -508.12568 0 1481500 -508.12568 -508.12568 1.1745422 -0.63120457 2.617987 1.5368443 -508.12568 0 1481600 -508.12568 -508.12568 -0.81630942 -0.57512517 -0.5773849 -1.2964182 -508.12568 0 1481700 -508.12568 -508.12568 -0.59578799 -0.10532871 -1.0205784 -0.66145689 -508.12568 0 1481800 -508.12568 -508.12568 9.0373239e-05 -0.022473495 -0.048119368 0.070863983 -508.12568 0 1481900 -508.12568 -508.12568 -0.00024231302 -0.0031240148 5.4672528e-06 0.0023916085 -508.12568 0 1482000 -508.12568 -508.12568 -3.5309926e-05 -6.6244649e-05 -5.3047799e-05 1.3362669e-05 -508.12568 0 1482100 -508.12568 -508.12568 -6.2110075e-09 7.9459482e-08 -1.6513218e-07 6.7039678e-08 -508.12568 0 1482200 -508.12568 -508.12568 1.6128801e-08 2.8045832e-08 8.0001612e-10 1.9540554e-08 -508.12568 0 1482300 -508.12568 -508.12568 6.4232187e-09 1.686011e-08 -2.0000674e-08 2.2410221e-08 -508.12568 0 1482322 -508.12568 -508.12568 -2.7451527e-09 -4.3305176e-09 1.0854687e-08 -1.4759627e-08 -508.12568 0 Loop time of 2.49721 on 1 procs for 1068 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 = -508.125624726 -508.12568409 -508.12568409 Force two-norm initial, final = 0.266794 1.4999e-11 Force max component initial, final = 0.236433 1.16503e-11 Final line search alpha, max atom move = 1 1.16503e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.303 | 2.303 | 2.303 | 0.0 | 92.22 Neigh | 0.005187 | 0.005187 | 0.005187 | 0.0 | 0.21 Comm | 0.052438 | 0.052438 | 0.052438 | 0.0 | 2.10 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.05 Other | | 0.1351 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482322 -508.12414 -508.12414 -100.26009 -496.78364 90.987245 105.01613 -508.12414 0 1482400 -508.12425 -508.12425 -0.56817262 -1.6760541 -2.1246285 2.0961648 -508.12425 0 1482500 -508.12425 -508.12425 1.9866076 3.1325514 2.2705898 0.55668163 -508.12425 0 1482600 -508.12425 -508.12425 -0.48031441 -0.21557047 0.26705426 -1.492427 -508.12425 0 1482700 -508.12425 -508.12425 0.034163343 0.52205808 -0.16679715 -0.2527709 -508.12425 0 1482800 -508.12425 -508.12425 0.0033959383 0.00096827498 0.0064532014 0.0027663385 -508.12425 0 1482900 -508.12425 -508.12425 8.2245695e-07 1.0847842e-05 -2.4822918e-06 -5.8981795e-06 -508.12425 0 1483000 -508.12425 -508.12425 5.6397883e-08 9.6473013e-08 2.7464451e-07 -2.0192387e-07 -508.12425 0 1483052 -508.12425 -508.12425 2.1513478e-09 -4.8800523e-09 4.4852797e-09 6.848816e-09 -508.12425 0 Loop time of 1.94729 on 1 procs for 730 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 = -508.124141701 -508.124252721 -508.124252721 Force two-norm initial, final = 0.408617 8.55537e-12 Force max component initial, final = 0.392119 5.40527e-12 Final line search alpha, max atom move = 1 5.40527e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7714 | 1.7714 | 1.7714 | 0.0 | 90.97 Neigh | 0.011312 | 0.011312 | 0.011312 | 0.0 | 0.58 Comm | 0.052472 | 0.052472 | 0.052472 | 0.0 | 2.69 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.04 Other | | 0.111 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483052 -508.10345 -508.10345 -102.33193 -600.14655 70.205248 222.94551 -508.10345 0 1483100 -508.10371 -508.10371 -10.458079 -11.090823 -3.8369243 -16.44649 -508.10371 0 1483200 -508.10372 -508.10372 -0.14364289 -0.14936222 -0.14342097 -0.13814547 -508.10372 0 1483300 -508.10372 -508.10372 -0.010267492 -0.020346419 -0.00171782 -0.0087382375 -508.10372 0 1483400 -508.10372 -508.10372 -3.4499671e-05 -0.00023004238 0.00011382986 1.27135e-05 -508.10372 0 1483500 -508.10372 -508.10372 4.5025346e-08 -5.0819949e-08 1.240357e-07 6.1860287e-08 -508.10372 0 1483589 -508.10372 -508.10372 -2.2285807e-09 3.3031966e-09 -1.1333515e-08 1.3445764e-09 -508.10372 0 Loop time of 1.44045 on 1 procs for 537 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 = -508.103449568 -508.10371728 -508.10371728 Force two-norm initial, final = 0.511979 9.5829e-12 Force max component initial, final = 0.473685 8.94406e-12 Final line search alpha, max atom move = 1 8.94406e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.238 | 1.238 | 1.238 | 0.0 | 85.94 Neigh | 0.042294 | 0.042294 | 0.042294 | 0.0 | 2.94 Comm | 0.034045 | 0.034045 | 0.034045 | 0.0 | 2.36 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.05 Other | | 0.1253 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483589 -508.0633 -508.0633 -115.82231 -654.45768 57.612977 249.37778 -508.0633 0 1483600 -508.06357 -508.06357 -15.947159 87.648368 -4.6002372 -130.88961 -508.06357 0 1483700 -508.06361 -508.06361 -1.8614105 -3.401493 -0.44797062 -1.734768 -508.06361 0 1483800 -508.06361 -508.06361 -1.3022606 -3.5228771 0.18466394 -0.56856858 -508.06361 0 1483900 -508.06361 -508.06361 -0.42643383 -0.35351248 -0.24354287 -0.68224613 -508.06361 0 1484000 -508.06361 -508.06361 0.025325425 0.027502297 0.021640203 0.026833775 -508.06361 0 1484100 -508.06361 -508.06361 -0.0020797265 -0.0018807141 -0.0019881661 -0.0023702994 -508.06361 0 1484200 -508.06361 -508.06361 2.3069847e-06 1.9126159e-06 2.6552084e-06 2.3531299e-06 -508.06361 0 1484300 -508.06361 -508.06361 -4.7891418e-08 -9.1795516e-08 -1.4505204e-07 9.3173298e-08 -508.06361 0 1484400 -508.06361 -508.06361 -1.8743586e-08 -1.0595325e-08 -2.8161682e-08 -1.747375e-08 -508.06361 0 1484459 -508.06361 -508.06361 -1.2352332e-09 -1.208143e-09 -3.3700336e-09 8.7247716e-10 -508.06361 0 Loop time of 2.11021 on 1 procs for 870 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 = -508.063304536 -508.063606242 -508.063606242 Force two-norm initial, final = 0.558477 4.21519e-12 Force max component initial, final = 0.516533 2.65941e-12 Final line search alpha, max atom move = 1 2.65941e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8864 | 1.8864 | 1.8864 | 0.0 | 89.40 Neigh | 0.025086 | 0.025086 | 0.025086 | 0.0 | 1.19 Comm | 0.039655 | 0.039655 | 0.039655 | 0.0 | 1.88 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.05 Other | | 0.1578 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484459 -508.13485 -508.13485 -230.96804 -92.136639 32.579941 -633.34743 -508.13485 0 1484500 -508.13605 -508.13605 -47.514502 -60.616606 -63.196334 -18.730566 -508.13605 0 1484600 -508.13611 -508.13611 -20.359091 -27.474931 -25.404505 -8.1978373 -508.13611 0 1484700 -508.13611 -508.13611 1.7022997 -0.15323238 0.77876434 4.4813671 -508.13611 0 1484800 -508.13611 -508.13611 -0.58867102 0.76644157 0.1049397 -2.6373943 -508.13611 0 1484900 -508.13611 -508.13611 0.33167298 0.096865724 0.64982849 0.24832473 -508.13611 0 1485000 -508.13611 -508.13611 0.15239339 0.096815709 -0.041396983 0.40176146 -508.13611 0 1485100 -508.13611 -508.13611 0.059864625 0.018469847 0.045321113 0.11580292 -508.13611 0 1485200 -508.13611 -508.13611 0.033484979 0.062933363 -0.025115071 0.062636644 -508.13611 0 1485300 -508.13611 -508.13611 1.0866813e-05 6.160561e-05 -1.087764e-05 -1.8127532e-05 -508.13611 0 1485400 -508.13611 -508.13611 1.2466048e-08 4.1799855e-08 5.3090342e-08 -5.7492052e-08 -508.13611 0 1485500 -508.13611 -508.13611 -5.4494398e-08 -7.2751152e-08 -1.922302e-08 -7.1509021e-08 -508.13611 0 1485511 -508.13611 -508.13611 2.6999278e-09 3.8901021e-09 1.2374682e-09 2.972213e-09 -508.13611 0 Loop time of 2.67102 on 1 procs for 1052 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 = -508.134847204 -508.13611498 -508.13611498 Force two-norm initial, final = 0.528079 5.94346e-12 Force max component initial, final = 0.499849 3.06962e-12 Final line search alpha, max atom move = 1 3.06962e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2123 | 2.2123 | 2.2123 | 0.0 | 82.83 Neigh | 0.23365 | 0.23365 | 0.23365 | 0.0 | 8.75 Comm | 0.060052 | 0.060052 | 0.060052 | 0.0 | 2.25 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.05 Other | | 0.1634 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 274 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485511 -508.08305 -508.08305 -56.659364 -624.97086 152.12324 302.86953 -508.08305 0 1485600 -508.0834 -508.0834 -1.3952725 -1.1265072 -0.91766967 -2.1416406 -508.0834 0 1485700 -508.0834 -508.0834 -0.3620342 -0.41622142 -0.40438772 -0.26549346 -508.0834 0 1485800 -508.0834 -508.0834 -0.10223457 -0.089379918 -0.11614984 -0.10117394 -508.0834 0 1485900 -508.0834 -508.0834 0.0021419766 -0.0083229722 -0.0017858625 0.016534764 -508.0834 0 1486000 -508.0834 -508.0834 4.0825155e-07 8.4307129e-07 -7.2717784e-07 1.1088612e-06 -508.0834 0 1486097 -508.0834 -508.0834 -2.4810906e-09 -1.6216054e-09 4.2537256e-09 -1.0075392e-08 -508.0834 0 Loop time of 1.78188 on 1 procs for 586 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 = -508.083047714 -508.083403376 -508.083403376 Force two-norm initial, final = 0.565858 1.29011e-11 Force max component initial, final = 0.493156 7.9492e-12 Final line search alpha, max atom move = 1 7.9492e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6016 | 1.6016 | 1.6016 | 0.0 | 89.89 Neigh | 0.053099 | 0.053099 | 0.053099 | 0.0 | 2.98 Comm | 0.030135 | 0.030135 | 0.030135 | 0.0 | 1.69 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.04 Other | | 0.0961 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486097 -508.01034 -508.01034 -1.0454296 -565.42456 171.50301 390.78527 -508.01034 0 1486100 -508.0105 -508.0105 339.64339 438.33112 92.886623 487.71244 -508.0105 0 1486200 -508.01089 -508.01089 0.60048658 1.0595412 5.5638314 -4.821913 -508.01089 0 1486300 -508.01089 -508.01089 0.72766737 1.8843864 -0.10913197 0.40774771 -508.01089 0 1486400 -508.01089 -508.01089 0.068124252 0.063269099 0.093474903 0.047628755 -508.01089 0 1486500 -508.01089 -508.01089 0.0031729812 0.025191507 0.044882883 -0.060555446 -508.01089 0 1486600 -508.01089 -508.01089 0.00072622256 0.00060108827 0.00077942798 0.00079815143 -508.01089 0 1486700 -508.01089 -508.01089 -1.9448274e-06 -1.9915638e-06 -1.595268e-06 -2.2476503e-06 -508.01089 0 1486800 -508.01089 -508.01089 2.2249584e-09 1.3165855e-08 -1.0538359e-08 4.0473791e-09 -508.01089 0 1486900 -508.01089 -508.01089 5.2001714e-09 8.7138906e-09 3.4285669e-09 3.4580568e-09 -508.01089 0 Loop time of 2.06466 on 1 procs for 803 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 = -508.01034361 -508.010886134 -508.010886134 Force two-norm initial, final = 0.567391 8.3944e-12 Force max component initial, final = 0.446161 6.87776e-12 Final line search alpha, max atom move = 1 6.87776e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8808 | 1.8808 | 1.8808 | 0.0 | 91.10 Neigh | 0.021677 | 0.021677 | 0.021677 | 0.0 | 1.05 Comm | 0.036245 | 0.036245 | 0.036245 | 0.0 | 1.76 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.05 Other | | 0.1247 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37454 ave 37454 max 37454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37454 Ave neighs/atom = 322.879 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486900 -507.92612 -507.92612 139.51969 -372.89209 188.24799 603.20317 -507.92612 0 1487000 -507.9274 -507.9274 11.498604 5.534137 22.591063 6.370611 -507.9274 0 1487100 -507.92742 -507.92742 -0.31069669 -0.83124295 1.2328183 -1.3336654 -507.92742 0 1487200 -507.92742 -507.92742 0.047194094 0.48698476 -0.14541283 -0.19998965 -507.92742 0 1487300 -507.92742 -507.92742 0.00018155283 -0.007616424 0.012004769 -0.0038436869 -507.92742 0 1487400 -507.92742 -507.92742 5.1300288e-07 2.1099572e-06 1.5354701e-06 -2.1064186e-06 -507.92742 0 1487500 -507.92742 -507.92742 1.0216094e-08 2.6435463e-08 6.6292783e-09 -2.4164602e-09 -507.92742 0 1487533 -507.92742 -507.92742 -4.4925608e-09 -4.5375332e-09 -4.0014283e-09 -4.9387209e-09 -507.92742 0 Loop time of 1.30964 on 1 procs for 633 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.926124201 -507.927415349 -507.927415349 Force two-norm initial, final = 0.599395 1.40127e-11 Force max component initial, final = 0.475979 3.89676e-12 Final line search alpha, max atom move = 1 3.89676e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1479 | 1.1479 | 1.1479 | 0.0 | 87.65 Neigh | 0.053996 | 0.053996 | 0.053996 | 0.0 | 4.12 Comm | 0.028684 | 0.028684 | 0.028684 | 0.0 | 2.19 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.05 Other | | 0.07826 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487533 -507.84511 -507.84511 256.73999 -166.97782 181.30607 755.8917 -507.84511 0 1487600 -507.84712 -507.84712 -1.2914045 -13.970026 18.721366 -8.6255533 -507.84712 0 1487700 -507.84714 -507.84714 -4.1054675 -7.9389793 -2.0765345 -2.3008888 -507.84714 0 1487800 -507.84714 -507.84714 -0.17287066 3.2903038 -1.6901131 -2.1188027 -507.84714 0 1487900 -507.84714 -507.84714 0.7101755 2.0560688 -0.80965212 0.88410984 -507.84714 0 1488000 -507.84714 -507.84714 0.0016533605 0.0014583001 0.0020787832 0.0014229982 -507.84714 0 1488100 -507.84714 -507.84714 1.2986679e-05 4.7182322e-06 4.044541e-05 -6.2036051e-06 -507.84714 0 1488200 -507.84714 -507.84714 3.6202679e-08 7.8805408e-08 1.5917645e-07 -1.2937382e-07 -507.84714 0 1488239 -507.84714 -507.84714 -2.1362607e-09 1.8464801e-09 -2.6212343e-09 -5.634028e-09 -507.84714 0 Loop time of 1.4352 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.845112171 -507.847142329 -507.847142329 Force two-norm initial, final = 0.656574 1.06138e-11 Force max component initial, final = 0.596538 4.44617e-12 Final line search alpha, max atom move = 1 4.44617e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2762 | 1.2762 | 1.2762 | 0.0 | 88.92 Neigh | 0.040436 | 0.040436 | 0.040436 | 0.0 | 2.82 Comm | 0.030454 | 0.030454 | 0.030454 | 0.0 | 2.12 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.05 Other | | 0.08723 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 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 : 1488239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488239 -507.77682 -507.77682 245.3927 -83.223037 151.5393 667.86183 -507.77682 0 1488300 -507.77834 -507.77834 -3.7263388 27.27287 19.170548 -57.622435 -507.77834 0 1488400 -507.77839 -507.77839 -10.671607 -9.8830533 -13.095767 -9.0359994 -507.77839 0 1488500 -507.77839 -507.77839 0.79138278 -0.14588091 1.1237561 1.3962731 -507.77839 0 1488600 -507.77839 -507.77839 -3.3044861 3.1757793 -10.464974 -2.6242638 -507.77839 0 1488700 -507.77839 -507.77839 0.02609313 0.03794033 0.0035561059 0.036782953 -507.77839 0 1488800 -507.77839 -507.77839 -0.00010248837 -0.002692045 -0.0008283754 0.0032129552 -507.77839 0 1488900 -507.77839 -507.77839 -3.9599288e-06 -4.4728562e-06 -8.4103582e-07 -6.5658946e-06 -507.77839 0 1489000 -507.77839 -507.77839 1.4418029e-08 1.6014215e-08 2.1117805e-08 6.1220665e-09 -507.77839 0 1489019 -507.77839 -507.77839 -1.2874393e-08 -8.1231838e-09 -1.6980092e-08 -1.3519904e-08 -507.77839 0 Loop time of 1.63125 on 1 procs for 780 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.776820138 -507.778394104 -507.778394104 Force two-norm initial, final = 0.569385 2.21401e-11 Force max component initial, final = 0.527183 1.3406e-11 Final line search alpha, max atom move = 1 1.3406e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4263 | 1.4263 | 1.4263 | 0.0 | 87.44 Neigh | 0.070439 | 0.070439 | 0.070439 | 0.0 | 4.32 Comm | 0.03567 | 0.03567 | 0.03567 | 0.0 | 2.19 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.05 Other | | 0.09778 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489019 -507.72419 -507.72419 219.69034 14.562088 118.87034 525.63858 -507.72419 0 1489100 -507.72514 -507.72514 -34.346084 -35.375082 -43.122869 -24.540301 -507.72514 0 1489200 -507.72514 -507.72514 0.48003847 0.43213373 0.40041742 0.60756425 -507.72514 0 1489300 -507.72514 -507.72514 0.025762012 0.0030537514 0.039657782 0.034574504 -507.72514 0 1489400 -507.72514 -507.72514 -0.20206303 -0.10623282 -0.33620915 -0.16374713 -507.72514 0 1489454 -507.72514 -507.72514 -0.015832175 -0.021417891 -0.01053977 -0.015538864 -507.72514 0 Loop time of 0.880198 on 1 procs for 435 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.724191544 -507.725143068 -507.725143068 Force two-norm initial, final = 0.443503 2.32253e-05 Force max component initial, final = 0.41501 1.69134e-05 Final line search alpha, max atom move = 1 1.69134e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77766 | 0.77766 | 0.77766 | 0.0 | 88.35 Neigh | 0.030572 | 0.030572 | 0.030572 | 0.0 | 3.47 Comm | 0.018818 | 0.018818 | 0.018818 | 0.0 | 2.14 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.06 Other | | 0.05255 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37422 ave 37422 max 37422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37422 Ave neighs/atom = 322.603 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489454 -507.68937 -507.68937 147.05883 32.71366 71.325188 337.13763 -507.68937 0 1489500 -507.68971 -507.68971 -6.5203742 9.8008087 -7.7544618 -21.607469 -507.68971 0 1489600 -507.68973 -507.68973 6.1407675 8.2547469 8.3571888 1.8103669 -507.68973 0 1489700 -507.68973 -507.68973 0.241597 0.28034174 0.24891714 0.19553212 -507.68973 0 1489800 -507.68973 -507.68973 0.35639846 0.65686519 0.38703334 0.025296864 -507.68973 0 1489900 -507.68973 -507.68973 -0.0049985963 0.063799446 0.0074791789 -0.086274414 -507.68973 0 1490000 -507.68973 -507.68973 -0.002718999 -0.0018540672 -0.0041566812 -0.0021462486 -507.68973 0 1490100 -507.68973 -507.68973 -1.8541431e-05 -2.4703529e-05 -6.0079974e-05 2.915921e-05 -507.68973 0 1490200 -507.68973 -507.68973 4.0198357e-05 6.3759861e-05 5.7953384e-05 -1.1181746e-06 -507.68973 0 1490300 -507.68973 -507.68973 -2.4414386e-08 -4.090287e-08 -2.1639534e-08 -1.0700753e-08 -507.68973 0 1490344 -507.68973 -507.68973 -3.0134898e-09 -9.3808371e-09 8.127192e-10 -4.7235161e-10 -507.68973 0 Loop time of 1.80476 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 = -507.689370291 -507.689734603 -507.689734603 Force two-norm initial, final = 0.282802 8.29443e-12 Force max component initial, final = 0.266237 7.40893e-12 Final line search alpha, max atom move = 1 7.40893e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6226 | 1.6226 | 1.6226 | 0.0 | 89.91 Neigh | 0.032887 | 0.032887 | 0.032887 | 0.0 | 1.82 Comm | 0.037613 | 0.037613 | 0.037613 | 0.0 | 2.08 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.06 Other | | 0.1104 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490344 -507.67226 -507.67226 40.065185 -11.037771 12.37724 118.85609 -507.67226 0 1490400 -507.67229 -507.67229 -1.1605716 -0.64164719 1.8094591 -4.6495268 -507.67229 0 1490500 -507.6723 -507.6723 -0.46931386 -0.39928073 -0.21284879 -0.79581208 -507.6723 0 1490580 -507.6723 -507.6723 -0.17384086 -0.081993052 -0.12155627 -0.31797326 -507.6723 0 Loop time of 0.471634 on 1 procs for 236 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 = -507.672256152 -507.672296123 -507.672296123 Force two-norm initial, final = 0.0969798 0.000277275 Force max component initial, final = 0.0938736 0.000251137 Final line search alpha, max atom move = 1 0.000251137 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42707 | 0.42707 | 0.42707 | 0.0 | 90.55 Neigh | 0.005748 | 0.005748 | 0.005748 | 0.0 | 1.22 Comm | 0.0095594 | 0.0095594 | 0.0095594 | 0.0 | 2.03 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.05 Other | | 0.02895 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490580 -507.67316 -507.67316 -68.468673 -49.40309 -50.604228 -105.3987 -507.67316 0 1490600 -507.67328 -507.67328 -2.9473153 -2.003751 -5.4662674 -1.3719274 -507.67328 0 1490700 -507.67329 -507.67329 -0.041262934 -0.19142709 -0.031869158 0.099507442 -507.67329 0 1490800 -507.67329 -507.67329 -0.0044437223 0.45377017 0.054768618 -0.52186996 -507.67329 0 1490900 -507.67329 -507.67329 0.001148857 0.00097099848 0.004266034 -0.0017904616 -507.67329 0 1491000 -507.67329 -507.67329 1.2528927e-06 1.2507407e-06 1.2418438e-06 1.2660938e-06 -507.67329 0 1491100 -507.67329 -507.67329 -1.2492788e-08 -1.1628803e-07 1.3777143e-07 -5.8961765e-08 -507.67329 0 1491200 -507.67329 -507.67329 -3.6502012e-09 -8.2674353e-09 -2.6222352e-09 -6.0933196e-11 -507.67329 0 1491246 -507.67329 -507.67329 1.0170413e-08 2.1567163e-08 1.2288994e-08 -3.3449186e-09 -507.67329 0 Loop time of 1.34508 on 1 procs for 666 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.673164922 -507.673291972 -507.673291972 Force two-norm initial, final = 0.112301 2.01439e-11 Force max component initial, final = 0.0832482 1.70339e-11 Final line search alpha, max atom move = 1 1.70339e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2199 | 1.2199 | 1.2199 | 0.0 | 90.69 Neigh | 0.014263 | 0.014263 | 0.014263 | 0.0 | 1.06 Comm | 0.027457 | 0.027457 | 0.027457 | 0.0 | 2.04 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.05 Other | | 0.08261 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491246 -507.69341 -507.69341 -157.03699 -44.801349 -110.32287 -315.98676 -507.69341 0 1491300 -507.69399 -507.69399 -13.758323 -19.781833 -8.1336305 -13.359505 -507.69399 0 1491400 -507.69401 -507.69401 -1.6524493 -0.80507768 -1.0551498 -3.0971205 -507.69401 0 1491500 -507.69401 -507.69401 0.65732471 -0.29386264 1.5993145 0.66652227 -507.69401 0 1491600 -507.69401 -507.69401 0.027631115 0.022007163 0.030551351 0.03033483 -507.69401 0 1491700 -507.69401 -507.69401 0.0089658532 0.0059443 0.00071796116 0.020235298 -507.69401 0 1491800 -507.69401 -507.69401 6.374513e-05 6.3839041e-05 6.3117179e-05 6.4279169e-05 -507.69401 0 1491849 -507.69401 -507.69401 -1.1688892e-05 -3.6329755e-05 -9.055714e-05 9.1820221e-05 -507.69401 0 Loop time of 1.22279 on 1 procs for 603 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.693407072 -507.694006109 -507.694006109 Force two-norm initial, final = 0.285763 1.06118e-07 Force max component initial, final = 0.249561 7.25143e-08 Final line search alpha, max atom move = 1 7.25143e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0903 | 1.0903 | 1.0903 | 0.0 | 89.17 Neigh | 0.032834 | 0.032834 | 0.032834 | 0.0 | 2.69 Comm | 0.025854 | 0.025854 | 0.025854 | 0.0 | 2.11 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.05 Other | | 0.07297 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 1491849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491849 -507.73277 -507.73277 -190.36657 64.428482 -157.8923 -477.6359 -507.73277 0 1491900 -507.73394 -507.73394 9.0173141 53.116617 21.310276 -47.374951 -507.73394 0 1492000 -507.734 -507.734 0.00030011307 -0.29877035 0.32506162 -0.025390936 -507.734 0 1492100 -507.734 -507.734 0.017013104 -0.061765462 0.00043519636 0.11236958 -507.734 0 1492200 -507.734 -507.734 0.0010413419 0.00062872501 0.00021296904 0.0022823317 -507.734 0 1492300 -507.734 -507.734 -1.87805e-06 -2.471084e-06 -2.2936325e-06 -8.6943356e-07 -507.734 0 1492356 -507.734 -507.734 -5.3454283e-09 -4.4417923e-09 7.3287727e-10 -1.232737e-08 -507.734 0 Loop time of 1.06514 on 1 procs for 507 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.732766073 -507.733998122 -507.733998122 Force two-norm initial, final = 0.425658 3.67862e-11 Force max component initial, final = 0.377164 1.11247e-11 Final line search alpha, max atom move = 1 1.11247e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94661 | 0.94661 | 0.94661 | 0.0 | 88.87 Neigh | 0.031156 | 0.031156 | 0.031156 | 0.0 | 2.93 Comm | 0.022486 | 0.022486 | 0.022486 | 0.0 | 2.11 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.05 Other | | 0.06419 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492356 -507.7892 -507.7892 -208.07058 172.75255 -199.95138 -597.01292 -507.7892 0 1492400 -507.79093 -507.79093 -78.745012 -61.638936 -73.4932 -101.1029 -507.79093 0 1492500 -507.79105 -507.79105 21.81693 25.814851 16.173781 23.462159 -507.79105 0 1492600 -507.79106 -507.79106 1.7185582 1.7705433 -3.5030075 6.8881389 -507.79106 0 1492700 -507.79106 -507.79106 -4.3612584 -4.1474492 -5.3352621 -3.6010639 -507.79106 0 1492800 -507.79106 -507.79106 -0.088863406 -0.0067613969 -0.10921053 -0.15061829 -507.79106 0 1492900 -507.79106 -507.79106 0.0016323905 0.002988011 0.002082286 -0.00017312547 -507.79106 0 1493000 -507.79106 -507.79106 3.0117507e-06 -3.0547055e-05 -1.7187739e-05 5.6770045e-05 -507.79106 0 1493100 -507.79106 -507.79106 -9.3780966e-07 -9.4990558e-07 -9.4878255e-07 -9.1474085e-07 -507.79106 0 1493200 -507.79106 -507.79106 -2.5361716e-09 -2.0476927e-08 1.4913642e-08 -2.0452301e-09 -507.79106 0 1493237 -507.79106 -507.79106 -4.9216621e-09 -7.7497112e-09 -4.2757322e-09 -2.7395428e-09 -507.79106 0 Loop time of 1.90078 on 1 procs for 881 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 = -507.789203057 -507.791059404 -507.791059404 Force two-norm initial, final = 0.544842 7.9255e-12 Force max component initial, final = 0.471323 6.11618e-12 Final line search alpha, max atom move = 1 6.11618e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6575 | 1.6575 | 1.6575 | 0.0 | 87.20 Neigh | 0.088455 | 0.088455 | 0.088455 | 0.0 | 4.65 Comm | 0.041052 | 0.041052 | 0.041052 | 0.0 | 2.16 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.05 Other | | 0.1125 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493237 -507.85798 -507.85798 -133.8539 360.72552 -224.03189 -538.25533 -507.85798 0 1493300 -507.85941 -507.85941 34.484825 64.649287 33.393437 5.4117522 -507.85941 0 1493400 -507.85944 -507.85944 1.6814619 -2.9764464 0.88720749 7.1336245 -507.85944 0 1493500 -507.85945 -507.85945 3.9524177 0.060905995 2.9182957 8.8780513 -507.85945 0 1493600 -507.85945 -507.85945 1.1287542 0.34535096 1.9509697 1.0899419 -507.85945 0 1493700 -507.85945 -507.85945 0.0074938331 -0.0079228448 0.0035112579 0.026893086 -507.85945 0 1493800 -507.85945 -507.85945 -0.00056274138 -0.0005137309 -0.007384223 0.0062097298 -507.85945 0 1493900 -507.85945 -507.85945 -0.00125045 0.0049045965 0.0032077962 -0.011863743 -507.85945 0 1494000 -507.85945 -507.85945 -4.0298179e-06 -3.5750025e-06 -4.361245e-06 -4.1532063e-06 -507.85945 0 1494068 -507.85945 -507.85945 1.2010315e-10 -6.9174319e-08 3.0779633e-08 3.8754995e-08 -507.85945 0 Loop time of 1.83568 on 1 procs for 831 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 = -507.857981603 -507.859446018 -507.859446018 Force two-norm initial, final = 0.564702 8.76328e-11 Force max component initial, final = 0.424828 5.45784e-11 Final line search alpha, max atom move = 1 5.45784e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5567 | 1.5567 | 1.5567 | 0.0 | 84.80 Neigh | 0.13096 | 0.13096 | 0.13096 | 0.0 | 7.13 Comm | 0.041632 | 0.041632 | 0.041632 | 0.0 | 2.27 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.05 Other | | 0.1052 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 1494068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494068 -507.92542 -507.92542 28.617145 614.84679 -208.90997 -320.08538 -507.92542 0 1494100 -507.92597 -507.92597 -1.5411331 -1.2199191 -4.7707333 1.367253 -507.92597 0 1494200 -507.926 -507.926 0.38442908 0.56893781 0.93154022 -0.3471908 -507.926 0 1494300 -507.926 -507.926 -0.012622927 -0.024495628 -0.047488823 0.034115669 -507.926 0 1494400 -507.926 -507.926 -0.00046553426 -0.00031789365 -0.00064784292 -0.00043086622 -507.926 0 1494467 -507.926 -507.926 2.4456256e-08 2.7774762e-07 2.4698362e-07 -4.5136248e-07 -507.926 0 Loop time of 0.941133 on 1 procs for 399 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 = -507.925423947 -507.925999632 -507.925999632 Force two-norm initial, final = 0.579457 3.77935e-09 Force max component initial, final = 0.485195 9.8796e-10 Final line search alpha, max atom move = 1 9.8796e-10 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8257 | 0.8257 | 0.8257 | 0.0 | 87.73 Neigh | 0.029489 | 0.029489 | 0.029489 | 0.0 | 3.13 Comm | 0.017615 | 0.017615 | 0.017615 | 0.0 | 1.87 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.05 Other | | 0.06776 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494467 -507.98034 -507.98034 97.215283 700.35557 -174.41177 -234.29795 -507.98034 0 1494500 -507.98066 -507.98066 -26.192924 -0.82926098 -25.926006 -51.823505 -507.98066 0 1494600 -507.98069 -507.98069 -3.6674607 -3.195849 -8.7961002 0.98956717 -507.98069 0 1494700 -507.98069 -507.98069 -0.021832861 0.67014441 1.4681654 -2.2038084 -507.98069 0 1494800 -507.98069 -507.98069 0.75700098 0.3715449 0.45354842 1.4459096 -507.98069 0 1494900 -507.98069 -507.98069 0.1377132 0.075000277 0.2656628 0.072476511 -507.98069 0 1495000 -507.98069 -507.98069 -0.0019045105 0.010290324 -0.0052403157 -0.010763539 -507.98069 0 1495100 -507.98069 -507.98069 2.7525155e-07 -0.00076015436 -0.0016556975 0.0024166776 -507.98069 0 1495191 -507.98069 -507.98069 9.6657653e-06 6.7130539e-05 -4.6786848e-05 8.6536053e-06 -507.98069 0 Loop time of 1.48143 on 1 procs for 724 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 = -507.980341359 -507.980688784 -507.980688784 Force two-norm initial, final = 0.602279 6.98905e-08 Force max component initial, final = 0.552653 5.29572e-08 Final line search alpha, max atom move = 1 5.29572e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3055 | 1.3055 | 1.3055 | 0.0 | 88.13 Neigh | 0.058496 | 0.058496 | 0.058496 | 0.0 | 3.95 Comm | 0.030929 | 0.030929 | 0.030929 | 0.0 | 2.09 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.05 Other | | 0.08553 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495191 -508.01984 -508.01984 108.56919 676.48154 -137.02462 -213.74935 -508.01984 0 1495200 -508.02007 -508.02007 -42.326248 -201.63062 -4.9660889 79.617966 -508.02007 0 1495300 -508.02014 -508.02014 0.60593531 1.2187787 0.20395877 0.39506845 -508.02014 0 1495400 -508.02014 -508.02014 -0.25978234 0.33471793 0.18315593 -1.2972209 -508.02014 0 1495500 -508.02014 -508.02014 0.080862653 0.066058168 0.38083107 -0.20430128 -508.02014 0 1495600 -508.02014 -508.02014 0.015812617 0.017274957 0.016679642 0.013483253 -508.02014 0 1495681 -508.02014 -508.02014 -0.0019523612 -0.0014993612 -0.0024053535 -0.0019523688 -508.02014 0 Loop time of 1.00893 on 1 procs for 490 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 = -508.019835482 -508.02014127 -508.02014127 Force two-norm initial, final = 0.573003 3.36709e-06 Force max component initial, final = 0.53382 1.89838e-06 Final line search alpha, max atom move = 1 1.89838e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90853 | 0.90853 | 0.90853 | 0.0 | 90.05 Neigh | 0.017993 | 0.017993 | 0.017993 | 0.0 | 1.78 Comm | 0.020889 | 0.020889 | 0.020889 | 0.0 | 2.07 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.05 Other | | 0.06086 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495681 -508.04398 -508.04398 116.47772 614.31153 -104.89508 -159.9833 -508.04398 0 1495700 -508.04416 -508.04416 -30.370668 11.3861 -43.647442 -58.850662 -508.04416 0 1495800 -508.04419 -508.04419 0.30814891 0.63008154 0.54820583 -0.25384063 -508.04419 0 1495900 -508.04419 -508.04419 0.16172911 0.16961888 -0.11781415 0.43338262 -508.04419 0 1496000 -508.04419 -508.04419 0.12868341 0.028756777 0.28672777 0.07056568 -508.04419 0 1496100 -508.04419 -508.04419 0.0074651458 0.010016044 0.0053370314 0.0070423619 -508.04419 0 1496200 -508.04419 -508.04419 0.00033529406 -0.0016311632 0.0010597952 0.0015772502 -508.04419 0 1496300 -508.04419 -508.04419 2.1312078e-07 -1.3192696e-06 1.67765e-06 2.8098203e-07 -508.04419 0 1496400 -508.04419 -508.04419 1.937364e-09 -5.2089057e-09 2.6968263e-08 -1.5947265e-08 -508.04419 0 1496500 -508.04419 -508.04419 3.3999328e-08 2.0403247e-08 4.5214385e-08 3.6380353e-08 -508.04419 0 1496600 -508.04419 -508.04419 -1.033256e-10 5.0017547e-10 3.0493776e-10 -1.11509e-09 -508.04419 0 1496619 -508.04419 -508.04419 -4.8931359e-10 -5.6539178e-10 -4.9370289e-11 -8.5317869e-10 -508.04419 0 Loop time of 1.867 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.043976315 -508.044185425 -508.044185425 Force two-norm initial, final = 0.509663 1.47715e-12 Force max component initial, final = 0.484767 6.7336e-13 Final line search alpha, max atom move = 1 6.7336e-13 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6957 | 1.6957 | 1.6957 | 0.0 | 90.83 Neigh | 0.020477 | 0.020477 | 0.020477 | 0.0 | 1.10 Comm | 0.037712 | 0.037712 | 0.037712 | 0.0 | 2.02 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.06 Other | | 0.1118 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 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 : 1496619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496619 -508.05271 -508.05271 129.75545 512.75445 -84.92091 -38.567172 -508.05271 0 1496700 -508.05277 -508.05277 4.810724 4.6805465 6.0650984 3.686527 -508.05277 0 1496800 -508.05278 -508.05278 2.893736 2.2013638 2.3239764 4.1558677 -508.05278 0 1496900 -508.05278 -508.05278 0.32009458 -0.53567594 -0.60094738 2.0969071 -508.05278 0 1497000 -508.05278 -508.05278 -0.38323067 -0.15655142 -0.33506146 -0.65807913 -508.05278 0 1497100 -508.05278 -508.05278 -0.0029845947 -0.01161056 0.002338866 0.00031791001 -508.05278 0 1497200 -508.05278 -508.05278 -6.277033e-05 -0.00011040337 -7.0791855e-05 -7.1157675e-06 -508.05278 0 1497300 -508.05278 -508.05278 -6.8712128e-07 -1.6557911e-06 -1.3662248e-06 9.6065205e-07 -508.05278 0 1497400 -508.05278 -508.05278 -5.6171433e-09 -3.1348123e-08 1.2884698e-08 1.6119951e-09 -508.05278 0 1497500 -508.05278 -508.05278 -1.7739976e-09 -6.095719e-09 -9.0722717e-10 1.6809534e-09 -508.05278 0 1497516 -508.05278 -508.05278 2.4648762e-09 6.4301794e-09 1.3880994e-09 -4.2365018e-10 -508.05278 0 Loop time of 1.75244 on 1 procs for 897 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 = -508.052711761 -508.052775521 -508.052775521 Force two-norm initial, final = 0.411574 6.0825e-12 Force max component initial, final = 0.404636 5.07355e-12 Final line search alpha, max atom move = 1 5.07355e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5975 | 1.5975 | 1.5975 | 0.0 | 91.16 Neigh | 0.016522 | 0.016522 | 0.016522 | 0.0 | 0.94 Comm | 0.034535 | 0.034535 | 0.034535 | 0.0 | 1.97 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.05 Other | | 0.1028 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37150 ave 37150 max 37150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37150 Ave neighs/atom = 320.259 Neighbor list builds = 23 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 : 1497516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497516 -508.04504 -508.04504 129.89777 327.68878 -80.293076 142.2976 -508.04504 0 1497600 -508.0452 -508.0452 -1.4812836 -0.33701611 -1.2157765 -2.8910581 -508.0452 0 1497700 -508.0452 -508.0452 -0.22202586 0.99553232 -0.50440473 -1.1572052 -508.0452 0 1497800 -508.0452 -508.0452 0.0038790872 0.0038281462 0.014123301 -0.0063141859 -508.0452 0 1497900 -508.0452 -508.0452 0.00059662527 0.00027841883 0.00027720839 0.0012342486 -508.0452 0 1498000 -508.0452 -508.0452 -3.9428795e-07 -4.221043e-07 -4.2058967e-07 -3.4016989e-07 -508.0452 0 1498041 -508.0452 -508.0452 1.3910527e-09 3.1721564e-09 2.7503256e-09 -1.7493239e-09 -508.0452 0 Loop time of 1.06036 on 1 procs for 525 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 = -508.045044941 -508.045199616 -508.045199616 Force two-norm initial, final = 0.29281 1.16915e-11 Force max component initial, final = 0.258609 2.84535e-12 Final line search alpha, max atom move = 1 2.84535e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95845 | 0.95845 | 0.95845 | 0.0 | 90.39 Neigh | 0.016909 | 0.016909 | 0.016909 | 0.0 | 1.59 Comm | 0.021273 | 0.021273 | 0.021273 | 0.0 | 2.01 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.05 Other | | 0.063 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37142 ave 37142 max 37142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37142 Ave neighs/atom = 320.19 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498041 -508.02035 -508.02035 113.27007 96.743772 -96.679088 339.74554 -508.02035 0 1498100 -508.02099 -508.02099 7.944258 8.8696032 43.260579 -28.297409 -508.02099 0 1498200 -508.02101 -508.02101 -1.5719694 -3.5993545 -3.7847948 2.668241 -508.02101 0 1498300 -508.02101 -508.02101 -0.049641014 -0.73337547 0.14701376 0.43743866 -508.02101 0 1498400 -508.02101 -508.02101 -0.00080541013 0.092273426 -0.074466856 -0.020222801 -508.02101 0 1498500 -508.02101 -508.02101 -0.0007009694 -0.00069601978 -0.0008642348 -0.00054265363 -508.02101 0 1498600 -508.02101 -508.02101 -2.1061143e-05 -6.2389772e-06 -3.707794e-05 -1.9866511e-05 -508.02101 0 1498700 -508.02101 -508.02101 6.5476141e-09 -8.5930653e-08 7.2679043e-08 3.2894452e-08 -508.02101 0 1498800 -508.02101 -508.02101 1.2042936e-09 4.2213246e-09 -9.1259818e-10 3.0415444e-10 -508.02101 0 1498845 -508.02101 -508.02101 1.4105085e-09 5.0695032e-09 2.828258e-09 -3.6662357e-09 -508.02101 0 Loop time of 1.67347 on 1 procs for 804 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 = -508.020351088 -508.021014983 -508.021014983 Force two-norm initial, final = 0.307008 5.63502e-12 Force max component initial, final = 0.268153 4.00174e-12 Final line search alpha, max atom move = 1 4.00174e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4749 | 1.4749 | 1.4749 | 0.0 | 88.13 Neigh | 0.065373 | 0.065373 | 0.065373 | 0.0 | 3.91 Comm | 0.034942 | 0.034942 | 0.034942 | 0.0 | 2.09 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.05 Other | | 0.09722 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37166 ave 37166 max 37166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37166 Ave neighs/atom = 320.397 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498845 -507.97931 -507.97931 97.922626 -104.8106 -105.448 504.02647 -507.97931 0 1498900 -507.98058 -507.98058 -20.22855 -17.893392 -20.890692 -21.901567 -507.98058 0 1499000 -507.9806 -507.9806 -2.4574175 0.62452073 -1.5109758 -6.4857973 -507.9806 0 1499100 -507.9806 -507.9806 4.5563416 5.3522181 6.8646571 1.4521495 -507.9806 0 1499200 -507.9806 -507.9806 -2.4598535 -2.9360134 -3.5832213 -0.860326 -507.9806 0 1499300 -507.98061 -507.98061 0.90446477 0.22304127 1.6353568 0.85499619 -507.98061 0 1499400 -507.98061 -507.98061 -0.54026814 -0.36589796 -0.32454371 -0.93036276 -507.98061 0 1499500 -507.98061 -507.98061 -0.16109471 -0.10320261 0.088030659 -0.46811219 -507.98061 0 1499600 -507.98061 -507.98061 0.0015382643 0.0072812725 0.022891295 -0.025557775 -507.98061 0 1499700 -507.98061 -507.98061 -1.4361083e-05 -4.0513378e-05 -1.0734663e-05 8.1647933e-06 -507.98061 0 1499800 -507.98061 -507.98061 6.803582e-07 8.2569182e-07 7.4357244e-07 4.7181034e-07 -507.98061 0 1499823 -507.98061 -507.98061 -1.4613142e-07 -1.8270581e-07 -9.273408e-08 -1.6295438e-07 -507.98061 0 Loop time of 2.05701 on 1 procs for 978 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 = -507.979314657 -507.98060655 -507.98060655 Force two-norm initial, final = 0.439766 2.18986e-10 Force max component initial, final = 0.397873 1.44259e-10 Final line search alpha, max atom move = 1 1.44259e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8188 | 1.8188 | 1.8188 | 0.0 | 88.42 Neigh | 0.072784 | 0.072784 | 0.072784 | 0.0 | 3.54 Comm | 0.043001 | 0.043001 | 0.043001 | 0.0 | 2.09 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.05 Other | | 0.1212 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37170 ave 37170 max 37170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37170 Ave neighs/atom = 320.431 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 : 1499823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499823 -507.92273 -507.92273 61.558056 -282.71384 -101.2226 568.61061 -507.92273 0 1499900 -507.92423 -507.92423 4.6786899 0.86233453 5.6373575 7.5363777 -507.92423 0 1500000 -507.92423 -507.92423 -0.95424057 -0.8504727 -0.3393614 -1.6728876 -507.92423 0 1500100 -507.92423 -507.92423 -1.4202509 -1.5986061 -1.3623225 -1.299824 -507.92423 0 1500200 -507.92423 -507.92423 0.13907321 0.062058052 -0.36078756 0.71594914 -507.92423 0 1500300 -507.92423 -507.92423 -0.021850663 0.016751497 -0.072747095 -0.009556391 -507.92423 0 1500400 -507.92423 -507.92423 -6.070401e-05 0.0082079526 -0.017367013 0.0089769485 -507.92423 0 1500500 -507.92423 -507.92423 0.00011892722 0.00034080407 -0.001500077 0.0015160546 -507.92423 0 1500600 -507.92423 -507.92423 1.4151219e-06 1.3125223e-06 1.3272006e-06 1.6056429e-06 -507.92423 0 1500700 -507.92423 -507.92423 1.9563292e-08 3.6525181e-08 3.9506994e-09 1.8213995e-08 -507.92423 0 1500767 -507.92423 -507.92423 -1.8589008e-10 1.134631e-09 -1.0671815e-09 -6.2511975e-10 -507.92423 0 Loop time of 1.97785 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 = -507.922733364 -507.924233646 -507.924233646 Force two-norm initial, final = 0.532629 5.14566e-12 Force max component initial, final = 0.448924 1.41318e-12 Final line search alpha, max atom move = 1 1.41318e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.778 | 1.778 | 1.778 | 0.0 | 89.90 Neigh | 0.038509 | 0.038509 | 0.038509 | 0.0 | 1.95 Comm | 0.040105 | 0.040105 | 0.040105 | 0.0 | 2.03 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.05 Other | | 0.1199 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37190 ave 37190 max 37190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37190 Ave neighs/atom = 320.603 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500767 -507.85032 -507.85032 3.4764268 -439.32091 -98.673566 548.42375 -507.85032 0 1500800 -507.85161 -507.85161 31.272785 16.057997 33.782394 43.977964 -507.85161 0 1500900 -507.85166 -507.85166 1.1876026 2.1180036 -0.2123274 1.6571316 -507.85166 0 1501000 -507.85166 -507.85166 -0.11528443 -0.05034716 -0.23045156 -0.06505458 -507.85166 0 1501100 -507.85166 -507.85166 -0.055421556 -0.026554354 -0.097083659 -0.042626656 -507.85166 0 1501200 -507.85166 -507.85166 1.2347539e-05 8.8165421e-05 -7.2635776e-05 2.1512971e-05 -507.85166 0 1501300 -507.85166 -507.85166 -3.3706749e-08 -1.7237486e-07 1.8441969e-07 -1.1316508e-07 -507.85166 0 1501323 -507.85166 -507.85166 1.5591614e-08 1.2380792e-08 2.831286e-08 6.081191e-09 -507.85166 0 Loop time of 1.16686 on 1 procs for 556 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.85031974 -507.851663482 -507.851663482 Force two-norm initial, final = 0.581601 2.56534e-11 Force max component initial, final = 0.433044 2.23573e-11 Final line search alpha, max atom move = 1 2.23573e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0307 | 1.0307 | 1.0307 | 0.0 | 88.33 Neigh | 0.041071 | 0.041071 | 0.041071 | 0.0 | 3.52 Comm | 0.024828 | 0.024828 | 0.024828 | 0.0 | 2.13 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.05 Other | | 0.06951 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 1501323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501323 -507.76284 -507.76284 -38.297479 -563.73762 -95.384918 544.23011 -507.76284 0 1501400 -507.76418 -507.76418 -0.40607711 -6.0493086 -2.31181 7.1428872 -507.76418 0 1501500 -507.76419 -507.76419 0.66069626 0.10927896 2.5305491 -0.65773929 -507.76419 0 1501600 -507.76419 -507.76419 0.12441236 0.36019222 0.0090719123 0.0039729483 -507.76419 0 1501700 -507.76419 -507.76419 -0.40972721 0.1050959 -0.48606825 -0.84820927 -507.76419 0 1501800 -507.76419 -507.76419 0.00010930865 -0.00050425648 -0.00084797138 0.0016801538 -507.76419 0 1501900 -507.76419 -507.76419 5.7277465e-06 7.9012808e-05 -8.6680183e-05 2.4850615e-05 -507.76419 0 1502000 -507.76419 -507.76419 5.4075368e-08 6.9188234e-08 6.953658e-08 2.3501291e-08 -507.76419 0 1502098 -507.76419 -507.76419 1.0282918e-09 4.908563e-09 6.8229162e-09 -8.6466038e-09 -507.76419 0 Loop time of 1.6561 on 1 procs for 775 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.762839146 -507.764188988 -507.764188988 Force two-norm initial, final = 0.642738 1.02462e-11 Force max component initial, final = 0.445174 6.82686e-12 Final line search alpha, max atom move = 1 6.82686e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4771 | 1.4771 | 1.4771 | 0.0 | 89.19 Neigh | 0.043676 | 0.043676 | 0.043676 | 0.0 | 2.64 Comm | 0.034217 | 0.034217 | 0.034217 | 0.0 | 2.07 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.05 Other | | 0.1001 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 1502098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502098 -507.66537 -507.66537 -10.040011 -595.59273 -87.288538 652.76124 -507.66537 0 1502100 -507.6656 -507.6656 -377.46796 -140.83939 -718.93374 -272.63075 -507.6656 0 1502200 -507.66739 -507.66739 9.7013596 2.2531709 7.2689967 19.581911 -507.66739 0 1502300 -507.6674 -507.6674 3.8925968 8.0271933 1.0456036 2.6049934 -507.6674 0 1502400 -507.6674 -507.6674 -0.047330248 0.23024789 -0.42487064 0.052632006 -507.6674 0 1502500 -507.6674 -507.6674 -0.0013612235 -0.0012424041 -0.0015189113 -0.0013223551 -507.6674 0 1502600 -507.6674 -507.6674 -3.0642548e-06 -4.0987731e-06 -3.0313704e-06 -2.0626209e-06 -507.6674 0 1502700 -507.6674 -507.6674 1.5449457e-08 1.6379458e-08 1.277638e-08 1.7192533e-08 -507.6674 0 1502779 -507.6674 -507.6674 -3.8590309e-09 -6.6295075e-09 -7.8355566e-11 -4.8692298e-09 -507.6674 0 Loop time of 1.41968 on 1 procs for 681 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.665366901 -507.667397723 -507.667397723 Force two-norm initial, final = 0.725993 7.34358e-12 Force max component initial, final = 0.515508 5.23746e-12 Final line search alpha, max atom move = 1 5.23746e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2667 | 1.2667 | 1.2667 | 0.0 | 89.22 Neigh | 0.038071 | 0.038071 | 0.038071 | 0.0 | 2.68 Comm | 0.029511 | 0.029511 | 0.029511 | 0.0 | 2.08 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.05 Other | | 0.08452 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 1502779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502779 -507.56871 -507.56871 50.073338 -553.54408 -90.242974 794.00707 -507.56871 0 1502800 -507.57148 -507.57148 -31.410348 -40.101665 -26.28379 -27.84559 -507.57148 0 1502900 -507.57177 -507.57177 -10.0034 -3.1800566 -22.947015 -3.8831276 -507.57177 0 1503000 -507.57178 -507.57178 3.8140469 -0.3295855 4.0150897 7.7566364 -507.57178 0 1503100 -507.57178 -507.57178 0.056297782 -0.18747673 0.070065035 0.28630504 -507.57178 0 1503200 -507.57178 -507.57178 8.1483155e-05 0.00030058373 -0.00011594512 5.9810853e-05 -507.57178 0 1503300 -507.57178 -507.57178 1.6543038e-06 4.1961652e-06 7.0741393e-07 5.9332385e-08 -507.57178 0 1503388 -507.57178 -507.57178 -1.6181328e-09 -7.7110511e-09 2.984729e-10 2.5581797e-09 -507.57178 0 Loop time of 1.31471 on 1 procs for 609 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 = -507.568709964 -507.571775995 -507.571775995 Force two-norm initial, final = 0.800841 8.89545e-12 Force max component initial, final = 0.627135 6.09305e-12 Final line search alpha, max atom move = 1 6.09305e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1526 | 1.1526 | 1.1526 | 0.0 | 87.67 Neigh | 0.055907 | 0.055907 | 0.055907 | 0.0 | 4.25 Comm | 0.027926 | 0.027926 | 0.027926 | 0.0 | 2.12 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.05 Other | | 0.07749 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 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 : 1503388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503388 -507.48146 -507.48146 8.5153385 -567.64452 -119.37753 712.56806 -507.48146 0 1503400 -507.48357 -507.48357 -219.41963 -419.88534 10.808631 -249.18218 -507.48357 0 1503500 -507.48401 -507.48401 2.0651888 2.2957871 1.6026958 2.2970835 -507.48401 0 1503600 -507.48401 -507.48401 -1.2036281 -0.81232508 -2.249685 -0.54887423 -507.48401 0 1503700 -507.48401 -507.48401 -0.46996926 -0.66108194 -0.24682456 -0.50200129 -507.48401 0 1503800 -507.48401 -507.48401 -0.02952249 -0.027583467 -0.058008639 -0.002975364 -507.48401 0 1503900 -507.48401 -507.48401 -0.034227791 -0.0062668607 -0.084179664 -0.012236849 -507.48401 0 1504000 -507.48401 -507.48401 -0.17663664 -0.08247709 -0.23324751 -0.21418532 -507.48401 0 1504100 -507.48401 -507.48401 0.0084188633 0.034788249 -0.015584921 0.0060532615 -507.48401 0 1504200 -507.48401 -507.48401 2.1257292e-06 4.1669214e-06 2.9687705e-06 -7.5850445e-07 -507.48401 0 1504300 -507.48401 -507.48401 1.7865857e-08 3.6685427e-08 2.0594621e-09 1.4852681e-08 -507.48401 0 1504383 -507.48401 -507.48401 -2.9174755e-09 -9.9907535e-09 2.5264444e-10 9.8568265e-10 -507.48401 0 Loop time of 2.04983 on 1 procs for 995 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 = -507.481455796 -507.484007273 -507.484007273 Force two-norm initial, final = 0.755624 1.01037e-11 Force max component initial, final = 0.562936 7.89578e-12 Final line search alpha, max atom move = 1 7.89578e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8512 | 1.8512 | 1.8512 | 0.0 | 90.31 Neigh | 0.031437 | 0.031437 | 0.031437 | 0.0 | 1.53 Comm | 0.04148 | 0.04148 | 0.04148 | 0.0 | 2.02 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.05 Other | | 0.1244 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504383 -507.4041 -507.4041 -19.127325 -507.45089 -128.80344 578.87236 -507.4041 0 1504400 -507.40561 -507.40561 -153.69194 -28.463847 -374.66777 -57.944202 -507.40561 0 1504500 -507.40585 -507.40585 0.11954682 -5.0437677 6.4341794 -1.0317713 -507.40585 0 1504600 -507.40585 -507.40585 -0.20181558 -0.19148936 -0.12564147 -0.28831593 -507.40585 0 1504700 -507.40585 -507.40585 -0.0030392056 -0.0062120432 0.011992247 -0.01489782 -507.40585 0 1504800 -507.40585 -507.40585 -5.503686e-07 6.665357e-06 2.3351798e-06 -1.0651643e-05 -507.40585 0 1504889 -507.40585 -507.40585 7.8516702e-08 5.8477157e-08 3.2105436e-08 1.4496751e-07 -507.40585 0 Loop time of 1.03497 on 1 procs for 506 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.404100723 -507.405854263 -507.405854263 Force two-norm initial, final = 0.641481 1.61452e-10 Force max component initial, final = 0.457401 1.14536e-10 Final line search alpha, max atom move = 1 1.14536e-10 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91727 | 0.91727 | 0.91727 | 0.0 | 88.63 Neigh | 0.034809 | 0.034809 | 0.034809 | 0.0 | 3.36 Comm | 0.021542 | 0.021542 | 0.021542 | 0.0 | 2.08 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.05 Other | | 0.06072 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1504889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504889 -507.33874 -507.33874 -5.1668103 -364.79348 -117.89315 467.1862 -507.33874 0 1504900 -507.33968 -507.33968 24.528619 79.649103 11.299385 -17.362629 -507.33968 0 1505000 -507.33989 -507.33989 -0.38316533 -0.13844521 -0.65634833 -0.35470245 -507.33989 0 1505100 -507.33989 -507.33989 -0.04018736 0.32193148 3.8002598 -4.2427533 -507.33989 0 1505200 -507.33989 -507.33989 -0.12243355 -0.29806566 -0.14770523 0.078470245 -507.33989 0 1505300 -507.33989 -507.33989 0.08013312 0.068110813 0.12860073 0.043687819 -507.33989 0 1505400 -507.33989 -507.33989 0.00021485758 0.0016885102 -0.0021916106 0.0011476732 -507.33989 0 1505500 -507.33989 -507.33989 1.3823642e-05 1.2775555e-05 1.3818589e-05 1.4876781e-05 -507.33989 0 1505600 -507.33989 -507.33989 9.9967135e-09 1.9916581e-08 2.8365678e-08 -1.8292118e-08 -507.33989 0 1505700 -507.33989 -507.33989 1.5962652e-08 -2.9488927e-09 8.6777826e-08 -3.5940978e-08 -507.33989 0 1505800 -507.33989 -507.33989 -1.1917327e-08 -1.2600794e-08 -2.7723294e-09 -2.0378858e-08 -507.33989 0 1505823 -507.33989 -507.33989 4.7034124e-09 4.3090249e-09 6.1321587e-09 3.6690535e-09 -507.33989 0 Loop time of 1.89625 on 1 procs for 934 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.338740323 -507.339894388 -507.339894388 Force two-norm initial, final = 0.498861 6.89284e-12 Force max component initial, final = 0.369207 4.84661e-12 Final line search alpha, max atom move = 1 4.84661e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6976 | 1.6976 | 1.6976 | 0.0 | 89.52 Neigh | 0.045914 | 0.045914 | 0.045914 | 0.0 | 2.42 Comm | 0.038992 | 0.038992 | 0.038992 | 0.0 | 2.06 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.05 Other | | 0.1125 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1505823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505823 -507.28842 -507.28842 33.357107 -183.86702 -92.35905 376.29739 -507.28842 0 1505900 -507.28912 -507.28912 -9.9365699 0.45236688 -44.805992 14.543915 -507.28912 0 1506000 -507.28912 -507.28912 -0.59167935 -0.39190275 -0.35782856 -1.0253067 -507.28912 0 1506100 -507.28912 -507.28912 0.0092242129 0.0091894547 0.0083157505 0.010167433 -507.28912 0 1506142 -507.28912 -507.28912 0.0035535066 0.009338748 0.0072478442 -0.0059260725 -507.28912 0 Loop time of 0.676832 on 1 procs for 319 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 = -507.288416053 -507.289123584 -507.289123584 Force two-norm initial, final = 0.356759 1.05115e-05 Force max component initial, final = 0.29742 7.38242e-06 Final line search alpha, max atom move = 1 7.38242e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57233 | 0.57233 | 0.57233 | 0.0 | 84.56 Neigh | 0.050959 | 0.050959 | 0.050959 | 0.0 | 7.53 Comm | 0.015385 | 0.015385 | 0.015385 | 0.0 | 2.27 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.05 Other | | 0.03773 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 1506142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506142 -507.25524 -507.25524 63.302739 -33.420847 -58.13544 281.46451 -507.25524 0 1506200 -507.25559 -507.25559 8.9890127 8.3373286 30.066271 -11.436562 -507.25559 0 1506300 -507.25559 -507.25559 0.01900244 0.15124372 0.0055311552 -0.099767557 -507.25559 0 1506400 -507.25559 -507.25559 0.0018435826 0.027189693 -0.030805538 0.0091465922 -507.25559 0 1506500 -507.25559 -507.25559 8.2434732e-06 8.9453278e-05 2.0490012e-05 -8.521287e-05 -507.25559 0 1506600 -507.25559 -507.25559 4.1990871e-09 -2.9574837e-08 1.8053544e-09 4.0366744e-08 -507.25559 0 1506602 -507.25559 -507.25559 1.4213259e-08 1.9722076e-08 1.2146787e-08 1.0770914e-08 -507.25559 0 Loop time of 0.96638 on 1 procs for 460 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 = -507.255244147 -507.255591999 -507.255591999 Force two-norm initial, final = 0.240595 2.25097e-11 Force max component initial, final = 0.222496 1.55919e-11 Final line search alpha, max atom move = 1 1.55919e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86859 | 0.86859 | 0.86859 | 0.0 | 89.88 Neigh | 0.018174 | 0.018174 | 0.018174 | 0.0 | 1.88 Comm | 0.01997 | 0.01997 | 0.01997 | 0.0 | 2.07 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.06 Other | | 0.05899 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506602 -507.23928 -507.23928 52.157249 20.695153 -22.023723 157.80032 -507.23928 0 1506700 -507.23937 -507.23937 -2.9452076 -3.8825437 -0.46880068 -4.4842784 -507.23937 0 1506800 -507.23937 -507.23937 -1.658865 -1.3121953 -0.95579186 -2.708608 -507.23937 0 1506900 -507.23937 -507.23937 0.90432197 0.58601983 0.89701752 1.2299286 -507.23937 0 1507000 -507.23937 -507.23937 0.0032236746 0.020651107 0.046824648 -0.057804731 -507.23937 0 1507023 -507.23937 -507.23937 -0.2134961 -0.21230591 -0.2029511 -0.2252313 -507.23937 0 Loop time of 0.881502 on 1 procs for 421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.239283197 -507.239366222 -507.239366222 Force two-norm initial, final = 0.131119 0.000298988 Force max component initial, final = 0.124756 0.00017807 Final line search alpha, max atom move = 1 0.00017807 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78852 | 0.78852 | 0.78852 | 0.0 | 89.45 Neigh | 0.020655 | 0.020655 | 0.020655 | 0.0 | 2.34 Comm | 0.018246 | 0.018246 | 0.018246 | 0.0 | 2.07 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.05 Other | | 0.05354 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 1507023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507023 -507.24008 -507.24008 31.88196 61.50725 12.156698 21.981931 -507.24008 0 1507100 -507.24009 -507.24009 -0.43601455 -0.82365246 0.91682927 -1.4012205 -507.24009 0 1507200 -507.24009 -507.24009 -0.30783702 -0.65754708 -0.12819423 -0.13776974 -507.24009 0 1507300 -507.24009 -507.24009 -0.35383849 0.027983262 -0.81991075 -0.26958798 -507.24009 0 1507400 -507.24009 -507.24009 0.037367358 -0.048412789 0.062971921 0.09754294 -507.24009 0 1507500 -507.24009 -507.24009 0.0022371629 0.0036827749 0.0011172925 0.0019114213 -507.24009 0 1507600 -507.24009 -507.24009 2.7464921e-07 -2.7918968e-06 -9.6204513e-07 4.5778896e-06 -507.24009 0 1507700 -507.24009 -507.24009 4.0631835e-09 7.9948446e-09 -1.2795475e-08 1.6990181e-08 -507.24009 0 1507775 -507.24009 -507.24009 -1.4623428e-09 -1.958587e-09 -4.4319815e-09 2.0035401e-09 -507.24009 0 Loop time of 1.50667 on 1 procs for 752 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.240076627 -507.240091761 -507.240091761 Force two-norm initial, final = 0.0558973 6.06468e-12 Force max component initial, final = 0.0486312 3.50426e-12 Final line search alpha, max atom move = 1 3.50426e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3781 | 1.3781 | 1.3781 | 0.0 | 91.46 Neigh | 0.0053885 | 0.0053885 | 0.0053885 | 0.0 | 0.36 Comm | 0.029869 | 0.029869 | 0.029869 | 0.0 | 1.98 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.05 Other | | 0.09241 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507775 -507.25918 -507.25918 3.2226268 94.800939 42.554062 -127.68712 -507.25918 0 1507800 -507.25935 -507.25935 1.6719685 21.806925 5.3465621 -22.137581 -507.25935 0 1507900 -507.25936 -507.25936 -0.043204663 -0.051817603 0.20547305 -0.28326943 -507.25936 0 1508000 -507.25936 -507.25936 -0.034928766 0.30567514 -0.28131995 -0.12914149 -507.25936 0 1508100 -507.25936 -507.25936 -0.0040102961 -0.0022666668 -0.0060721192 -0.0036921022 -507.25936 0 1508193 -507.25936 -507.25936 -4.6665937e-06 -5.3476956e-06 -3.9934817e-06 -4.658604e-06 -507.25936 0 Loop time of 0.845159 on 1 procs for 418 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 = -507.259177703 -507.25935947 -507.25935947 Force two-norm initial, final = 0.143344 6.56681e-09 Force max component initial, final = 0.100958 4.22795e-09 Final line search alpha, max atom move = 1 4.22795e-09 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7558 | 0.7558 | 0.7558 | 0.0 | 89.43 Neigh | 0.020424 | 0.020424 | 0.020424 | 0.0 | 2.42 Comm | 0.017432 | 0.017432 | 0.017432 | 0.0 | 2.06 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.05 Other | | 0.05099 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1508193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508193 -507.29812 -507.29812 3.6210376 203.76782 68.275178 -261.17989 -507.29812 0 1508200 -507.2985 -507.2985 23.33518 84.561017 -21.80044 7.2449617 -507.2985 0 1508300 -507.29865 -507.29865 -0.92877649 -0.65313551 -1.0813467 -1.0518472 -507.29865 0 1508400 -507.29865 -507.29865 -1.7104248 -3.4485549 -2.0878675 0.40514788 -507.29865 0 1508500 -507.29865 -507.29865 -0.23528794 -0.19937783 -0.040594143 -0.46589186 -507.29865 0 1508600 -507.29865 -507.29865 0.0037566885 0.012635151 -0.0066839522 0.0053188663 -507.29865 0 1508700 -507.29865 -507.29865 0.00044294213 -0.0004925182 -0.00011955999 0.0019409046 -507.29865 0 1508789 -507.29865 -507.29865 3.2519165e-06 -0.00018111444 1.0123066e-05 0.00018074712 -507.29865 0 Loop time of 1.2447 on 1 procs for 596 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 = -507.29811538 -507.298652068 -507.298652068 Force two-norm initial, final = 0.284833 2.08177e-07 Force max component initial, final = 0.206493 1.43171e-07 Final line search alpha, max atom move = 1 1.43171e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1025 | 1.1025 | 1.1025 | 0.0 | 88.57 Neigh | 0.039146 | 0.039146 | 0.039146 | 0.0 | 3.15 Comm | 0.026447 | 0.026447 | 0.026447 | 0.0 | 2.12 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.05 Other | | 0.07585 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508789 -507.35621 -507.35621 25.552651 361.122 88.586554 -373.0506 -507.35621 0 1508800 -507.35704 -507.35704 -62.312864 -68.05508 -132.37177 13.488253 -507.35704 0 1508900 -507.35721 -507.35721 -2.3651448 -0.98200221 -5.9690005 -0.14443161 -507.35721 0 1509000 -507.35721 -507.35721 -0.90564012 -1.8704346 0.37865135 -1.2251371 -507.35721 0 1509100 -507.35721 -507.35721 -0.2444934 -0.32978261 -0.49487601 0.091178402 -507.35721 0 1509200 -507.35721 -507.35721 -0.0053208093 -0.0043404586 0.0019247511 -0.013546721 -507.35721 0 1509300 -507.35721 -507.35721 -8.0344933e-05 -0.0018812668 0.0011387959 0.00050143606 -507.35721 0 1509400 -507.35721 -507.35721 1.0603022e-05 1.9507303e-05 5.8981944e-06 6.4035691e-06 -507.35721 0 1509500 -507.35721 -507.35721 7.1634513e-10 6.700121e-09 7.26428e-09 -1.1815366e-08 -507.35721 0 1509600 -507.35721 -507.35721 1.4661609e-09 1.7191003e-09 1.8301839e-09 8.4919862e-10 -507.35721 0 1509609 -507.35721 -507.35721 -7.4659449e-10 -9.4985692e-10 -4.7746767e-10 -8.1245888e-10 -507.35721 0 Loop time of 1.64241 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 = -507.356210394 -507.357207946 -507.357207946 Force two-norm initial, final = 0.436481 1.78677e-12 Force max component initial, final = 0.294905 7.50713e-13 Final line search alpha, max atom move = 1 7.50713e-13 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4716 | 1.4716 | 1.4716 | 0.0 | 89.60 Neigh | 0.035062 | 0.035062 | 0.035062 | 0.0 | 2.13 Comm | 0.034494 | 0.034494 | 0.034494 | 0.0 | 2.10 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.05 Other | | 0.1002 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 1509609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509609 -507.4311 -507.4311 39.8782 499.60616 101.40973 -481.38128 -507.4311 0 1509700 -507.43264 -507.43264 25.945084 2.4208869 60.233436 15.18093 -507.43264 0 1509800 -507.43267 -507.43267 -0.17773046 -1.1699091 1.8810453 -1.2443276 -507.43267 0 1509900 -507.43267 -507.43267 0.16491457 0.73984558 1.5367643 -1.7818661 -507.43267 0 1510000 -507.43267 -507.43267 -0.0078736853 -0.0039983013 0.0089561102 -0.028578865 -507.43267 0 1510100 -507.43267 -507.43267 0.0021960113 -0.0055181876 0.0027332136 0.0093730078 -507.43267 0 1510200 -507.43267 -507.43267 -1.3381086e-05 -8.4940348e-06 -1.5292141e-05 -1.6357082e-05 -507.43267 0 1510300 -507.43267 -507.43267 8.1268947e-07 1.0348625e-06 6.3920877e-07 7.6399715e-07 -507.43267 0 1510400 -507.43267 -507.43267 -1.915595e-09 -2.2762437e-08 -3.5776654e-09 2.0593318e-08 -507.43267 0 1510407 -507.43267 -507.43267 3.0138007e-10 4.1917067e-10 -2.3127165e-09 2.797686e-09 -507.43267 0 Loop time of 1.64477 on 1 procs for 798 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.431102897 -507.432666317 -507.432666317 Force two-norm initial, final = 0.577234 6.25765e-12 Force max component initial, final = 0.394894 2.2115e-12 Final line search alpha, max atom move = 1 2.2115e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4477 | 1.4477 | 1.4477 | 0.0 | 88.02 Neigh | 0.061514 | 0.061514 | 0.061514 | 0.0 | 3.74 Comm | 0.035582 | 0.035582 | 0.035582 | 0.0 | 2.16 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.05 Other | | 0.0989 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 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 : 1510407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510407 -507.52009 -507.52009 19.470557 569.57215 100.24356 -611.40403 -507.52009 0 1510500 -507.52239 -507.52239 3.8453945 4.5924664 20.011581 -13.067864 -507.52239 0 1510600 -507.52241 -507.52241 -1.3426676 -2.7916844 -2.0846246 0.84830602 -507.52241 0 1510700 -507.52241 -507.52241 -0.0031255205 0.0050476099 -0.0059203752 -0.0085037962 -507.52241 0 1510800 -507.52241 -507.52241 -0.000638186 -0.0062268701 0.0048479169 -0.00053560485 -507.52241 0 1510900 -507.52241 -507.52241 2.0667308e-09 -1.0586876e-08 4.4529926e-09 1.2334076e-08 -507.52241 0 1510944 -507.52241 -507.52241 -1.2688211e-08 -2.5894709e-08 -1.1460126e-08 -7.0979694e-10 -507.52241 0 Loop time of 1.12091 on 1 procs for 537 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 = -507.520091504 -507.522406049 -507.522406049 Force two-norm initial, final = 0.692388 3.31135e-11 Force max component initial, final = 0.483181 2.04565e-11 Final line search alpha, max atom move = 1 2.04565e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98075 | 0.98075 | 0.98075 | 0.0 | 87.50 Neigh | 0.04723 | 0.04723 | 0.04723 | 0.0 | 4.21 Comm | 0.024462 | 0.024462 | 0.024462 | 0.0 | 2.18 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.05 Other | | 0.06773 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 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 : 1510944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510944 -507.62159 -507.62159 -58.63278 532.17613 70.760278 -778.83475 -507.62159 0 1511000 -507.62465 -507.62465 -2.0379475 -66.96204 -9.184572 70.03277 -507.62465 0 1511100 -507.62482 -507.62482 -10.797244 -32.903863 -30.852188 31.364321 -507.62482 0 1511200 -507.62483 -507.62483 0.37554789 3.678161 -3.6730948 1.1215775 -507.62483 0 1511300 -507.62483 -507.62483 1.9551954 2.5739911 1.4407942 1.850801 -507.62483 0 1511400 -507.62483 -507.62483 -0.072318833 -0.061727579 -0.084200757 -0.071028164 -507.62483 0 1511500 -507.62483 -507.62483 -0.00040305133 -0.00059857735 -0.00027188542 -0.00033869123 -507.62483 0 1511600 -507.62483 -507.62483 -1.0073144e-06 -5.1751782e-07 -1.7647493e-06 -7.3967612e-07 -507.62483 0 1511700 -507.62483 -507.62483 4.2329583e-07 1.7482059e-07 6.921014e-07 4.029655e-07 -507.62483 0 1511747 -507.62483 -507.62483 -2.6278348e-09 -4.3143023e-09 7.6039299e-10 -4.3295952e-09 -507.62483 0 Loop time of 1.73864 on 1 procs for 803 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.621585876 -507.62482873 -507.62482873 Force two-norm initial, final = 0.780277 6.04515e-12 Force max component initial, final = 0.615375 3.42127e-12 Final line search alpha, max atom move = 1 3.42127e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4772 | 1.4772 | 1.4772 | 0.0 | 84.97 Neigh | 0.11702 | 0.11702 | 0.11702 | 0.0 | 6.73 Comm | 0.040079 | 0.040079 | 0.040079 | 0.0 | 2.31 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.05 Other | | 0.1032 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 1511747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511747 -507.73219 -507.73219 -48.49512 552.32837 63.45634 -761.27007 -507.73219 0 1511800 -507.73467 -507.73467 23.179738 -48.124403 49.268597 68.39502 -507.73467 0 1511900 -507.73478 -507.73478 -15.933492 -16.06953 -14.683218 -17.047728 -507.73478 0 1512000 -507.73478 -507.73478 -0.50051266 -0.53555282 -0.57831584 -0.38766933 -507.73478 0 1512100 -507.73478 -507.73478 0.028595604 -0.58112337 1.1096538 -0.44274362 -507.73478 0 1512200 -507.73478 -507.73478 -0.00088850693 0.0087209412 -0.015104683 0.0037182208 -507.73478 0 1512300 -507.73478 -507.73478 -0.00045822328 0.0015341154 -0.0014155508 -0.0014932345 -507.73478 0 1512400 -507.73478 -507.73478 -6.2832212e-05 -7.4068521e-05 -5.6314802e-05 -5.8113313e-05 -507.73478 0 Loop time of 1.38679 on 1 procs for 653 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 = -507.732190051 -507.734784238 -507.734784238 Force two-norm initial, final = 0.77225 1.18398e-07 Force max component initial, final = 0.601338 5.84841e-08 Final line search alpha, max atom move = 1 5.84841e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1831 | 1.1831 | 1.1831 | 0.0 | 85.32 Neigh | 0.08887 | 0.08887 | 0.08887 | 0.0 | 6.41 Comm | 0.031646 | 0.031646 | 0.031646 | 0.0 | 2.28 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.05 Other | | 0.08229 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 1512400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512400 -507.83963 -507.83963 16.988827 578.87645 89.100912 -617.01088 -507.83963 0 1512500 -507.84121 -507.84121 -20.616043 -10.114454 -98.171422 46.437747 -507.84121 0 1512600 -507.84121 -507.84121 0.3141794 0.42708886 -1.1829014 1.6983508 -507.84121 0 1512700 -507.84121 -507.84121 1.0222653 3.822066 -0.43872225 -0.31654785 -507.84121 0 1512800 -507.84121 -507.84121 0.0063951944 0.0053426758 0.0067196684 0.007123239 -507.84121 0 1512881 -507.84121 -507.84121 -0.00011778631 -0.00042937777 6.2663289e-05 1.3355536e-05 -507.84121 0 Loop time of 0.997627 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.839625504 -507.841214903 -507.841214903 Force two-norm initial, final = 0.690939 3.4929e-07 Force max component initial, final = 0.487294 3.38996e-07 Final line search alpha, max atom move = 1 3.38996e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8547 | 0.8547 | 0.8547 | 0.0 | 85.67 Neigh | 0.061618 | 0.061618 | 0.061618 | 0.0 | 6.18 Comm | 0.022731 | 0.022731 | 0.022731 | 0.0 | 2.28 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.05 Other | | 0.05799 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512881 -507.9353 -507.9353 6.1365527 484.77751 113.30443 -579.67228 -507.9353 0 1512900 -507.93648 -507.93648 -95.999497 -207.4376 -90.626607 10.065721 -507.93648 0 1513000 -507.93668 -507.93668 -13.511393 -22.786756 -20.349449 2.602025 -507.93668 0 1513100 -507.93669 -507.93669 -0.29799785 -0.056247308 -0.12813858 -0.70960768 -507.93669 0 1513200 -507.9367 -507.9367 -0.3778935 -0.51648525 -0.21942108 -0.39777416 -507.9367 0 1513300 -507.9367 -507.9367 -0.00018062498 0.0029770143 -0.0028806093 -0.00063827986 -507.9367 0 1513400 -507.9367 -507.9367 -2.3542365e-06 -2.4723495e-05 -1.420927e-05 3.1870055e-05 -507.9367 0 1513500 -507.9367 -507.9367 -3.5066252e-08 -2.6743584e-07 3.0704289e-07 -1.4480581e-07 -507.9367 0 1513573 -507.9367 -507.9367 3.0249146e-09 1.7640752e-09 7.180962e-09 1.2970651e-10 -507.9367 0 Loop time of 1.417 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.935297244 -507.936695305 -507.936695305 Force two-norm initial, final = 0.621692 1.09019e-11 Force max component initial, final = 0.457763 5.67042e-12 Final line search alpha, max atom move = 1 5.67042e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2401 | 1.2401 | 1.2401 | 0.0 | 87.52 Neigh | 0.059226 | 0.059226 | 0.059226 | 0.0 | 4.18 Comm | 0.031276 | 0.031276 | 0.031276 | 0.0 | 2.21 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.05 Other | | 0.08547 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513573 -508.01684 -508.01684 -53.343971 315.82494 135.48342 -611.34028 -508.01684 0 1513600 -508.01813 -508.01813 -34.927749 12.642904 -37.447577 -79.978574 -508.01813 0 1513700 -508.01834 -508.01834 19.645878 25.52399 33.747745 -0.33410094 -508.01834 0 1513800 -508.01837 -508.01837 4.0854966 7.6039881 9.6738667 -5.0213651 -508.01837 0 1513900 -508.01837 -508.01837 -2.3990547 -2.7863106 -3.236048 -1.1748055 -508.01837 0 1514000 -508.01837 -508.01837 0.022263311 0.092132701 -0.034599053 0.0092562865 -508.01837 0 1514100 -508.01837 -508.01837 -0.00025134443 -0.0024186817 0.0011107131 0.0005539353 -508.01837 0 1514200 -508.01837 -508.01837 -5.6057247e-05 -0.0017961976 4.8588928e-05 0.0015794369 -508.01837 0 1514300 -508.01837 -508.01837 -2.5147797e-07 -1.1499936e-07 -1.0607378e-06 4.2130329e-07 -508.01837 0 1514400 -508.01837 -508.01837 -3.4843402e-09 -1.8180507e-09 -7.0649496e-09 -1.5700201e-09 -508.01837 0 1514492 -508.01837 -508.01837 9.4951356e-09 1.1815571e-08 9.9698275e-09 6.700008e-09 -508.01837 0 Loop time of 2.10329 on 1 procs for 919 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 = -508.01683705 -508.018371473 -508.018371473 Force two-norm initial, final = 0.574656 1.7138e-11 Force max component initial, final = 0.482729 9.32737e-12 Final line search alpha, max atom move = 1 9.32737e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6879 | 1.6879 | 1.6879 | 0.0 | 80.25 Neigh | 0.24265 | 0.24265 | 0.24265 | 0.0 | 11.54 Comm | 0.052543 | 0.052543 | 0.052543 | 0.0 | 2.50 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.05 Other | | 0.1189 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 324 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514492 -508.0836 -508.0836 -110.79342 109.41784 154.19559 -595.99369 -508.0836 0 1514500 -508.08458 -508.08458 110.62258 140.97345 101.45008 89.44422 -508.08458 0 1514600 -508.08503 -508.08503 3.2443974 -3.9723912 5.0350818 8.6705014 -508.08503 0 1514700 -508.08503 -508.08503 -0.15207293 -2.3076559 0.67053892 1.1808982 -508.08503 0 1514800 -508.08503 -508.08503 0.6037016 0.59616111 0.62434747 0.59059622 -508.08503 0 1514900 -508.08503 -508.08503 -0.0012674414 0.011303822 0.014949255 -0.030055402 -508.08503 0 1515000 -508.08503 -508.08503 -2.480016e-05 -7.3470318e-05 -0.00014239698 0.00014146682 -508.08503 0 1515100 -508.08503 -508.08503 -3.4620996e-06 -1.7890407e-05 -1.9629765e-05 2.7133873e-05 -508.08503 0 1515200 -508.08503 -508.08503 6.1808458e-08 3.1581202e-07 4.3724901e-08 -1.7411155e-07 -508.08503 0 1515264 -508.08503 -508.08503 4.75411e-09 4.6693204e-09 -1.3476779e-10 9.7277773e-09 -508.08503 0 Loop time of 1.58793 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.083603499 -508.085029829 -508.085029829 Force two-norm initial, final = 0.514786 1.00983e-11 Force max component initial, final = 0.470553 7.68115e-12 Final line search alpha, max atom move = 1 7.68115e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3619 | 1.3619 | 1.3619 | 0.0 | 85.77 Neigh | 0.095233 | 0.095233 | 0.095233 | 0.0 | 6.00 Comm | 0.03622 | 0.03622 | 0.03622 | 0.0 | 2.28 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.05 Other | | 0.0936 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515264 -508.13401 -508.13401 -146.41471 -118.28114 150.75448 -471.71747 -508.13401 0 1515300 -508.13481 -508.13481 -10.657712 9.8377972 -7.0880452 -34.722887 -508.13481 0 1515400 -508.13488 -508.13488 2.3149301 3.6623796 2.953822 0.32858866 -508.13488 0 1515500 -508.13488 -508.13488 -2.6058976 -2.1722813 0.10630843 -5.75172 -508.13488 0 1515600 -508.13488 -508.13488 1.0694741 0.91484807 1.2288441 1.0647301 -508.13488 0 1515700 -508.13488 -508.13488 0.034006725 0.067308162 0.015921722 0.01879029 -508.13488 0 1515800 -508.13488 -508.13488 -1.0116818e-05 -1.1417994e-05 -1.3217717e-05 -5.7147439e-06 -508.13488 0 1515900 -508.13488 -508.13488 1.4039133e-07 5.2880804e-08 1.3201019e-07 2.3628299e-07 -508.13488 0 1516000 -508.13488 -508.13488 9.9888104e-09 1.8401092e-08 2.0831188e-08 -9.2658484e-09 -508.13488 0 1516007 -508.13488 -508.13488 -1.6244914e-09 -4.9411325e-09 5.0392558e-10 -4.3626727e-10 -508.13488 0 Loop time of 1.5035 on 1 procs for 743 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 = -508.134012934 -508.134877487 -508.134877487 Force two-norm initial, final = 0.417532 5.8823e-12 Force max component initial, final = 0.372379 3.90013e-12 Final line search alpha, max atom move = 1 3.90013e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3221 | 1.3221 | 1.3221 | 0.0 | 87.94 Neigh | 0.057501 | 0.057501 | 0.057501 | 0.0 | 3.82 Comm | 0.032398 | 0.032398 | 0.032398 | 0.0 | 2.15 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.05 Other | | 0.09049 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37198 Ave neighs/atom = 320.672 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 : 1516007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516007 -508.16552 -508.16552 -162.54842 -355.08759 126.62447 -259.18215 -508.16552 0 1516100 -508.16579 -508.16579 -10.719537 -17.264946 -0.50882821 -14.384837 -508.16579 0 1516200 -508.16579 -508.16579 0.20237831 0.36483721 -0.045161375 0.28745909 -508.16579 0 1516300 -508.16579 -508.16579 -0.00063167562 -0.00048936325 -0.0025469115 0.0011412479 -508.16579 0 1516400 -508.16579 -508.16579 -1.239352e-06 -3.5217082e-05 -4.5921007e-06 3.6091126e-05 -508.16579 0 1516500 -508.16579 -508.16579 4.1471401e-10 9.4388265e-09 4.887481e-09 -1.3082165e-08 -508.16579 0 1516598 -508.16579 -508.16579 -1.194085e-09 -1.1893286e-09 -1.712623e-09 -6.8030347e-10 -508.16579 0 Loop time of 1.22577 on 1 procs for 591 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 = -508.165522317 -508.165791507 -508.165791507 Force two-norm initial, final = 0.366091 2.31599e-12 Force max component initial, final = 0.28027 1.35148e-12 Final line search alpha, max atom move = 1 1.35148e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0873 | 1.0873 | 1.0873 | 0.0 | 88.71 Neigh | 0.034919 | 0.034919 | 0.034919 | 0.0 | 2.85 Comm | 0.026455 | 0.026455 | 0.026455 | 0.0 | 2.16 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.06 Other | | 0.07626 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 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 : 1516598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516598 -508.17645 -508.17645 -141.98502 -525.985 117.49875 -17.468822 -508.17645 0 1516600 -508.1765 -508.1765 -17.431553 -15.934743 -5.834233 -30.525683 -508.1765 0 1516700 -508.17651 -508.17651 -1.2669891 -0.84801601 -2.5153421 -0.43760916 -508.17651 0 1516800 -508.17652 -508.17652 -1.3986271 -2.1949227 0.77658137 -2.7775399 -508.17652 0 1516900 -508.17652 -508.17652 0.71701427 0.37453725 0.95895592 0.81754965 -508.17652 0 1517000 -508.17652 -508.17652 -0.28901059 -0.085261033 -0.37772597 -0.40404476 -508.17652 0 1517100 -508.17652 -508.17652 7.705264e-06 5.3646792e-05 0.00020467038 -0.00023520138 -508.17652 0 1517200 -508.17652 -508.17652 7.8302336e-05 6.7894012e-05 0.00010525378 6.1759221e-05 -508.17652 0 1517300 -508.17652 -508.17652 6.9847488e-08 1.3258077e-08 1.3905029e-07 5.7234095e-08 -508.17652 0 1517400 -508.17652 -508.17652 -5.6329815e-10 -2.5591095e-08 2.227726e-09 2.1673475e-08 -508.17652 0 1517434 -508.17652 -508.17652 -9.1968256e-10 -1.5211545e-09 1.1031691e-09 -2.3410622e-09 -508.17652 0 Loop time of 1.6498 on 1 procs for 836 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 = -508.176448333 -508.176516027 -508.176516027 Force two-norm initial, final = 0.425875 3.3027e-12 Force max component initial, final = 0.415108 1.84738e-12 Final line search alpha, max atom move = 1 1.84738e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5042 | 1.5042 | 1.5042 | 0.0 | 91.17 Neigh | 0.0078738 | 0.0078738 | 0.0078738 | 0.0 | 0.48 Comm | 0.03363 | 0.03363 | 0.03363 | 0.0 | 2.04 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.06 Other | | 0.103 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517434 -508.16639 -508.16639 -99.600377 -592.05718 122.311 170.94505 -508.16639 0 1517500 -508.16658 -508.16658 -3.6458924 -1.8952239 -6.9078527 -2.1346005 -508.16658 0 1517600 -508.16658 -508.16658 0.16120576 -0.95882141 2.5504502 -1.1080115 -508.16658 0 1517700 -508.16658 -508.16658 0.15481093 0.066713382 0.29580336 0.10191604 -508.16658 0 1517800 -508.16658 -508.16658 0.15684389 0.25460203 0.20126552 0.01466413 -508.16658 0 1517840 -508.16658 -508.16658 -6.2374585e-05 6.2658416e-05 -8.0890117e-05 -0.00016889205 -508.16658 0 Loop time of 0.781587 on 1 procs for 406 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 = -508.166391543 -508.166581531 -508.166581531 Force two-norm initial, final = 0.498067 2.84667e-06 Force max component initial, final = 0.467215 7.83403e-07 Final line search alpha, max atom move = 1 7.83403e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71138 | 0.71138 | 0.71138 | 0.0 | 91.02 Neigh | 0.0062711 | 0.0062711 | 0.0062711 | 0.0 | 0.80 Comm | 0.015739 | 0.015739 | 0.015739 | 0.0 | 2.01 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.06 Other | | 0.04765 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 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 : 1517840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517840 -508.1351 -508.1351 -71.63641 -616.61438 136.11772 265.58743 -508.1351 0 1517900 -508.1354 -508.1354 -7.4371433 -0.4812229 -7.6023613 -14.227846 -508.1354 0 1518000 -508.13541 -508.13541 -0.35123114 -0.27228622 -0.085353562 -0.69605364 -508.13541 0 1518100 -508.13541 -508.13541 0.033397812 0.027275723 -0.0086642035 0.081581917 -508.13541 0 1518200 -508.13541 -508.13541 -0.002273056 0.00023103106 -0.012663459 0.00561326 -508.13541 0 1518299 -508.13541 -508.13541 6.6895653e-05 -2.5929649e-05 0.00021712565 9.4909561e-06 -508.13541 0 Loop time of 0.928451 on 1 procs for 459 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 = -508.135097717 -508.13540767 -508.13540767 Force two-norm initial, final = 0.544695 7.84458e-07 Force max component initial, final = 0.486574 1.71309e-07 Final line search alpha, max atom move = 1 1.71309e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8345 | 0.8345 | 0.8345 | 0.0 | 89.88 Neigh | 0.016281 | 0.016281 | 0.016281 | 0.0 | 1.75 Comm | 0.019239 | 0.019239 | 0.019239 | 0.0 | 2.07 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.06 Other | | 0.05782 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 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 : 1518299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518299 -508.20769 -508.20769 -213.7353 -87.101449 33.876095 -587.98055 -508.20769 0 1518300 -508.20774 -508.20774 128.65327 154.8586 202.18256 28.918655 -508.20774 0 1518400 -508.20867 -508.20867 -11.267948 -4.4251291 -31.379799 2.0010851 -508.20867 0 1518500 -508.20867 -508.20867 -0.28840787 -0.26000476 -0.3003268 -0.30489206 -508.20867 0 1518600 -508.20867 -508.20867 -0.16080872 -0.20324392 -0.093026655 -0.18615559 -508.20867 0 1518700 -508.20867 -508.20867 -0.0023062693 -0.0035468071 -0.0054111172 0.0020391164 -508.20867 0 1518800 -508.20867 -508.20867 -9.5642282e-05 -7.2582114e-05 -0.00060165843 0.0003873137 -508.20867 0 1518900 -508.20867 -508.20867 -1.9386386e-06 -8.1774179e-06 -6.215407e-06 8.5769092e-06 -508.20867 0 1519000 -508.20867 -508.20867 -7.9427697e-07 -3.425315e-06 -1.2813499e-06 2.323834e-06 -508.20867 0 1519100 -508.20867 -508.20867 -2.7671524e-07 5.9829019e-09 -1.3876495e-07 -6.9736365e-07 -508.20867 0 1519200 -508.20867 -508.20867 -1.9530863e-08 -1.0335816e-08 -2.9700571e-08 -1.8556201e-08 -508.20867 0 1519300 -508.20867 -508.20867 2.1425715e-09 -1.9381361e-09 4.2409128e-10 7.9417591e-09 -508.20867 0 1519317 -508.20867 -508.20867 -9.0621025e-10 -9.3987962e-09 7.8038728e-09 -1.1237073e-09 -508.20867 0 Loop time of 2.09356 on 1 procs for 1018 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 = -508.207690962 -508.208674599 -508.208674599 Force two-norm initial, final = 0.488848 1.1848e-11 Force max component initial, final = 0.463967 7.41544e-12 Final line search alpha, max atom move = 1 7.41544e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8865 | 1.8865 | 1.8865 | 0.0 | 90.11 Neigh | 0.031618 | 0.031618 | 0.031618 | 0.0 | 1.51 Comm | 0.043453 | 0.043453 | 0.043453 | 0.0 | 2.08 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.06 Other | | 0.1306 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 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 : 1519317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519317 -508.16077 -508.16077 20.084766 -580.0624 266.59233 373.72437 -508.16077 0 1519400 -508.16123 -508.16123 -7.2316257 -4.8495794 -3.7681649 -13.077133 -508.16123 0 1519500 -508.16124 -508.16124 -0.098274953 -0.40515774 0.086420168 0.023912712 -508.16124 0 1519600 -508.16124 -508.16124 -0.07010238 -0.19388634 -0.001263027 -0.015157773 -508.16124 0 1519700 -508.16124 -508.16124 0.00026261624 0.00026499788 0.00025973431 0.00026311653 -508.16124 0 1519800 -508.16124 -508.16124 1.0433261e-07 1.198123e-07 9.8770937e-08 9.4414596e-08 -508.16124 0 1519868 -508.16124 -508.16124 -6.2832446e-10 4.7023914e-10 -5.3644037e-09 3.0091912e-09 -508.16124 0 Loop time of 1.1494 on 1 procs for 551 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 = -508.160768068 -508.161235864 -508.161235864 Force two-norm initial, final = 0.590309 1.00146e-11 Force max component initial, final = 0.457656 4.23178e-12 Final line search alpha, max atom move = 1 4.23178e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.016 | 1.016 | 1.016 | 0.0 | 88.40 Neigh | 0.03669 | 0.03669 | 0.03669 | 0.0 | 3.19 Comm | 0.024791 | 0.024791 | 0.024791 | 0.0 | 2.16 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.06 Other | | 0.07113 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519868 -508.09118 -508.09118 47.620812 -544.40178 265.23972 422.02449 -508.09118 0 1519900 -508.09172 -508.09172 -39.822704 -67.251428 3.6077809 -55.824464 -508.09172 0 1520000 -508.09174 -508.09174 1.6229578 3.243236 3.3610174 -1.7353799 -508.09174 0 1520100 -508.09174 -508.09174 -1.4669232 -1.0164876 -0.73115145 -2.6531304 -508.09174 0 1520200 -508.09174 -508.09174 -0.1912847 -0.24982274 -0.73439123 0.41035988 -508.09174 0 1520300 -508.09174 -508.09174 -0.013000184 -0.013177434 -0.0014792093 -0.024343908 -508.09174 0 1520400 -508.09174 -508.09174 -7.1328139e-06 4.0480995e-05 2.3461207e-06 -6.4225558e-05 -508.09174 0 1520500 -508.09174 -508.09174 -2.0162233e-08 -7.8038307e-08 -3.7992822e-07 3.9747982e-07 -508.09174 0 1520600 -508.09174 -508.09174 7.423871e-09 1.9640218e-08 1.0910102e-08 -8.2787076e-09 -508.09174 0 1520661 -508.09174 -508.09174 -1.0110999e-08 -1.2864242e-08 -4.1192335e-09 -1.3349522e-08 -508.09174 0 Loop time of 1.60885 on 1 procs for 793 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 = -508.091180409 -508.09174411 -508.09174411 Force two-norm initial, final = 0.590906 1.50652e-11 Force max component initial, final = 0.429529 1.05315e-11 Final line search alpha, max atom move = 1 1.05315e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4498 | 1.4498 | 1.4498 | 0.0 | 90.12 Neigh | 0.024873 | 0.024873 | 0.024873 | 0.0 | 1.55 Comm | 0.033128 | 0.033128 | 0.033128 | 0.0 | 2.06 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.06 Other | | 0.0999 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520661 -508.0072 -508.0072 157.50299 -378.25102 262.12173 588.63827 -508.0072 0 1520700 -508.00828 -508.00828 -11.243139 -8.0815505 -14.330525 -11.31734 -508.00828 0 1520800 -508.00832 -508.00832 -3.5912864 -3.1609611 -9.6015613 1.9886631 -508.00832 0 1520900 -508.00832 -508.00832 4.2089032 4.7895178 5.1525029 2.6846889 -508.00832 0 1521000 -508.00832 -508.00832 0.052428477 1.1475724 -0.082260189 -0.90802673 -508.00832 0 1521100 -508.00832 -508.00832 -0.0062834587 -0.0091784235 -0.0018527966 -0.0078191559 -508.00832 0 1521200 -508.00832 -508.00832 -1.8797513e-05 4.1170343e-05 0.00022731565 -0.00032487854 -508.00832 0 1521300 -508.00832 -508.00832 -1.7102401e-07 2.4410555e-06 -2.3154991e-07 -2.7225776e-06 -508.00832 0 1521386 -508.00832 -508.00832 9.6637977e-09 -1.5258453e-08 2.6571925e-08 1.7677921e-08 -508.00832 0 Loop time of 1.51247 on 1 procs for 725 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 = -508.007196129 -508.008321684 -508.008321684 Force two-norm initial, final = 0.607547 3.13464e-11 Force max component initial, final = 0.464448 2.09659e-11 Final line search alpha, max atom move = 1 2.09659e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3534 | 1.3534 | 1.3534 | 0.0 | 89.48 Neigh | 0.032641 | 0.032641 | 0.032641 | 0.0 | 2.16 Comm | 0.031726 | 0.031726 | 0.031726 | 0.0 | 2.10 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.05 Other | | 0.09378 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 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 : 1521386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521386 -507.92388 -507.92388 290.32558 -140.85155 243.00604 768.82224 -507.92388 0 1521400 -507.92566 -507.92566 121.36661 93.38622 342.49666 -71.783057 -507.92566 0 1521500 -507.92587 -507.92587 0.018257219 -3.4517301 2.962976 0.54352577 -507.92587 0 1521600 -507.92587 -507.92587 1.8450888 0.78534295 3.5240401 1.2258834 -507.92587 0 1521700 -507.92587 -507.92587 -0.028009761 0.027144012 -0.017577536 -0.093595758 -507.92587 0 1521800 -507.92587 -507.92587 -0.010754279 -0.013596649 -0.0084983915 -0.010167797 -507.92587 0 1521900 -507.92587 -507.92587 -4.5873911e-05 9.8782453e-05 2.2141903e-08 -0.00023642633 -507.92587 0 1522000 -507.92587 -507.92587 -1.41581e-06 -1.0503188e-06 -1.4363544e-06 -1.7607567e-06 -507.92587 0 1522074 -507.92587 -507.92587 -1.5899317e-08 -3.0007117e-08 -6.6941301e-09 -1.0996702e-08 -507.92587 0 Loop time of 1.41225 on 1 procs for 688 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 = -507.923880656 -507.925874874 -507.925874874 Force two-norm initial, final = 0.674741 2.72078e-11 Force max component initial, final = 0.606687 2.36859e-11 Final line search alpha, max atom move = 1 2.36859e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2648 | 1.2648 | 1.2648 | 0.0 | 89.56 Neigh | 0.029858 | 0.029858 | 0.029858 | 0.0 | 2.11 Comm | 0.029538 | 0.029538 | 0.029538 | 0.0 | 2.09 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.05 Other | | 0.08711 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6298 ave 6298 max 6298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 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 : 1522074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522074 -507.85345 -507.85345 279.17828 -53.928704 198.01365 693.44989 -507.85345 0 1522100 -507.85498 -507.85498 136.41804 237.36193 161.17544 10.716741 -507.85498 0 1522200 -507.85508 -507.85508 -5.071802 -1.7313276 -2.6951157 -10.788963 -507.85508 0 1522300 -507.85508 -507.85508 -0.26342715 0.69929518 -0.15833818 -1.3312384 -507.85508 0 1522400 -507.85508 -507.85508 -0.0093460357 0.099095386 0.92457746 -1.051711 -507.85508 0 1522500 -507.85508 -507.85508 -0.00043777946 -0.0010095594 -0.0019775354 0.0016737564 -507.85508 0 1522600 -507.85508 -507.85508 0.00015214643 0.00017886209 0.00040488836 -0.00012731115 -507.85508 0 1522700 -507.85508 -507.85508 -5.0229162e-07 -7.7727451e-07 -9.441446e-07 2.1454424e-07 -507.85508 0 1522703 -507.85508 -507.85508 -5.8356738e-08 -1.2912197e-07 -2.6508737e-08 -1.9439508e-08 -507.85508 0 Loop time of 1.28858 on 1 procs for 629 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 = -507.853446506 -507.855083258 -507.855083258 Force two-norm initial, final = 0.596643 1.73095e-10 Force max component initial, final = 0.547332 1.0194e-10 Final line search alpha, max atom move = 1 1.0194e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1157 | 1.1157 | 1.1157 | 0.0 | 86.59 Neigh | 0.067911 | 0.067911 | 0.067911 | 0.0 | 5.27 Comm | 0.028595 | 0.028595 | 0.028595 | 0.0 | 2.22 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.05 Other | | 0.07557 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 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 : 1522703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522703 -507.7992 -507.7992 233.84324 18.795233 149.59718 533.13731 -507.7992 0 1522800 -507.80016 -507.80016 0.88107881 1.6326133 -1.265034 2.275657 -507.80016 0 1522900 -507.80016 -507.80016 -0.3343028 -0.25372677 -0.46923407 -0.27994757 -507.80016 0 1523000 -507.80016 -507.80016 -0.13464921 -0.091918627 -0.1352418 -0.1767872 -507.80016 0 1523100 -507.80016 -507.80016 -0.00079481164 -0.041897244 0.041051647 -0.0015388382 -507.80016 0 1523200 -507.80016 -507.80016 -3.9195704e-08 -6.3292751e-08 1.1697352e-07 -1.7126788e-07 -507.80016 0 1523300 -507.80016 -507.80016 2.1403498e-08 3.865389e-08 1.3299483e-08 1.225712e-08 -507.80016 0 1523385 -507.80016 -507.80016 -5.3101536e-09 -4.3304226e-09 -2.5931438e-09 -9.0068943e-09 -507.80016 0 Loop time of 1.43474 on 1 procs for 682 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 = -507.799202703 -507.800159609 -507.800159609 Force two-norm initial, final = 0.45594 9.52101e-12 Force max component initial, final = 0.420894 7.11085e-12 Final line search alpha, max atom move = 1 7.11085e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.288 | 1.288 | 1.288 | 0.0 | 89.77 Neigh | 0.025616 | 0.025616 | 0.025616 | 0.0 | 1.79 Comm | 0.029906 | 0.029906 | 0.029906 | 0.0 | 2.08 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.05 Other | | 0.09029 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523385 -507.76296 -507.76296 145.05772 20.217686 86.367037 328.58844 -507.76296 0 1523400 -507.76324 -507.76324 -16.041693 -20.653355 -8.2989688 -19.172756 -507.76324 0 1523500 -507.76331 -507.76331 -2.2048763 -0.54944519 -2.5131286 -3.5520552 -507.76331 0 1523600 -507.76331 -507.76331 1.5541113 0.66730276 3.2651362 0.72989476 -507.76331 0 1523700 -507.76331 -507.76331 -0.37967681 -0.99245864 -0.051697652 -0.094874131 -507.76331 0 1523800 -507.76331 -507.76331 0.0052819174 0.052966332 -0.015930087 -0.021190493 -507.76331 0 1523900 -507.76331 -507.76331 9.3826706e-05 6.3234373e-05 0.00034275712 -0.00012451137 -507.76331 0 1524000 -507.76331 -507.76331 2.3194586e-05 8.6837783e-06 2.4368449e-05 3.6531531e-05 -507.76331 0 1524100 -507.76331 -507.76331 -2.4081958e-09 -1.95899e-08 1.7466014e-08 -5.1007017e-09 -507.76331 0 1524200 -507.76331 -507.76331 7.7956936e-10 -1.8724669e-09 -5.0592683e-09 9.2704433e-09 -507.76331 0 1524243 -507.76331 -507.76331 -5.8229106e-10 1.4466336e-09 4.6718481e-10 -3.6606916e-09 -507.76331 0 Loop time of 1.73466 on 1 procs for 858 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 = -507.762960899 -507.763306517 -507.763306517 Force two-norm initial, final = 0.278585 3.68717e-12 Force max component initial, final = 0.259461 2.89062e-12 Final line search alpha, max atom move = 1 2.89062e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5693 | 1.5693 | 1.5693 | 0.0 | 90.47 Neigh | 0.023314 | 0.023314 | 0.023314 | 0.0 | 1.34 Comm | 0.035485 | 0.035485 | 0.035485 | 0.0 | 2.05 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.05 Other | | 0.1054 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524243 -507.74465 -507.74465 28.164026 -25.671776 9.9405148 100.22334 -507.74465 0 1524300 -507.74468 -507.74468 -0.87979628 5.101043 -7.506674 -0.23375785 -507.74468 0 1524400 -507.74468 -507.74468 0.62498391 1.1998517 1.7120188 -1.0369187 -507.74468 0 1524500 -507.74468 -507.74468 -0.39188369 -0.7258572 -0.1922204 -0.25757348 -507.74468 0 1524600 -507.74468 -507.74468 -1.3559281 -0.55370759 -0.97761143 -2.5364653 -507.74468 0 1524700 -507.74468 -507.74468 -0.011475477 -0.021882302 -0.014672763 0.0021286341 -507.74468 0 1524800 -507.74468 -507.74468 -0.018315253 -0.025856766 -0.011043376 -0.018045618 -507.74468 0 1524900 -507.74468 -507.74468 -0.0086383666 -0.0092456241 -0.0078094041 -0.0088600715 -507.74468 0 1525000 -507.74468 -507.74468 9.0020884e-07 3.7178557e-06 -1.7915492e-06 7.7431999e-07 -507.74468 0 1525100 -507.74468 -507.74468 1.0186967e-08 -1.2898572e-08 4.7676293e-09 3.8691842e-08 -507.74468 0 1525153 -507.74468 -507.74468 -4.122994e-09 -2.5759571e-09 -4.106212e-09 -5.6868128e-09 -507.74468 0 Loop time of 1.78666 on 1 procs for 910 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 = -507.744647696 -507.74468016 -507.74468016 Force two-norm initial, final = 0.084432 8.09273e-12 Force max component initial, final = 0.079149 4.49098e-12 Final line search alpha, max atom move = 1 4.49098e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.637 | 1.637 | 1.637 | 0.0 | 91.62 Neigh | 0.0037651 | 0.0037651 | 0.0037651 | 0.0 | 0.21 Comm | 0.035383 | 0.035383 | 0.035383 | 0.0 | 1.98 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.05 Other | | 0.1093 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1525153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525153 -507.74471 -507.74471 -85.517094 -61.434614 -68.976129 -126.14054 -507.74471 0 1525200 -507.74485 -507.74485 5.8696444 6.2543581 7.2362015 4.1183735 -507.74485 0 1525300 -507.74485 -507.74485 0.86783586 2.1052786 0.94963799 -0.45140906 -507.74485 0 1525400 -507.74485 -507.74485 0.10144418 0.13441601 0.62798985 -0.45807332 -507.74485 0 1525500 -507.74485 -507.74485 -0.18614278 0.27794154 -0.06504726 -0.77132261 -507.74485 0 1525600 -507.74485 -507.74485 -0.0072176986 0.0041518305 -0.00057553292 -0.025229393 -507.74485 0 1525700 -507.74485 -507.74485 -0.00011138858 -8.9403751e-05 -0.00013091185 -0.00011385014 -507.74485 0 1525800 -507.74485 -507.74485 -7.7286824e-08 1.3731636e-06 6.4674119e-07 -2.2517653e-06 -507.74485 0 1525900 -507.74485 -507.74485 -5.6432872e-09 1.2246026e-09 -1.2106324e-08 -6.0481407e-09 -507.74485 0 1526000 -507.74485 -507.74485 -5.5047881e-09 -4.9074663e-09 -1.5946701e-09 -1.0012228e-08 -507.74485 0 1526033 -507.74485 -507.74485 -4.1989966e-10 -1.5509903e-10 1.3665309e-10 -1.241253e-09 -507.74485 0 Loop time of 1.78211 on 1 procs for 880 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.744705556 -507.744850215 -507.744850215 Force two-norm initial, final = 0.134987 1.59923e-12 Force max component initial, final = 0.0996192 9.80239e-13 Final line search alpha, max atom move = 1 9.80239e-13 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6176 | 1.6176 | 1.6176 | 0.0 | 90.77 Neigh | 0.018007 | 0.018007 | 0.018007 | 0.0 | 1.01 Comm | 0.036434 | 0.036434 | 0.036434 | 0.0 | 2.04 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.05 Other | | 0.1089 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526033 -507.7645 -507.7645 -176.13751 -56.684264 -140.38006 -331.34821 -507.7645 0 1526100 -507.76512 -507.76512 0.22513324 7.3353721 -8.4643091 1.8043368 -507.76512 0 1526200 -507.76514 -507.76514 0.35331136 0.17339074 0.46253552 0.42400782 -507.76514 0 1526300 -507.76514 -507.76514 -0.0090807053 0.013806449 0.018751366 -0.059799932 -507.76514 0 1526400 -507.76514 -507.76514 0.045881666 -0.064324857 0.17497313 0.026996721 -507.76514 0 1526500 -507.76514 -507.76514 0.00054436626 -0.00020952803 0.00085798705 0.00098463977 -507.76514 0 1526600 -507.76514 -507.76514 2.9833989e-07 9.9457164e-08 -1.432978e-08 8.098923e-07 -507.76514 0 1526700 -507.76514 -507.76514 2.5582404e-10 6.6029909e-09 -1.2163295e-08 6.3277767e-09 -507.76514 0 1526757 -507.76514 -507.76514 -9.8248941e-10 -7.2371428e-10 -2.2404e-09 1.6646087e-11 -507.76514 0 Loop time of 1.48298 on 1 procs for 724 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.764499643 -507.765136047 -507.765136047 Force two-norm initial, final = 0.307524 2.58318e-12 Force max component initial, final = 0.261661 1.76893e-12 Final line search alpha, max atom move = 1 1.76893e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3384 | 1.3384 | 1.3384 | 0.0 | 90.25 Neigh | 0.023892 | 0.023892 | 0.023892 | 0.0 | 1.61 Comm | 0.030046 | 0.030046 | 0.030046 | 0.0 | 2.03 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.05 Other | | 0.08972 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 33 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526757 -507.80387 -507.80387 -215.67833 43.249904 -199.39838 -490.88652 -507.80387 0 1526800 -507.80509 -507.80509 -40.121676 -42.069984 -79.325729 1.0306845 -507.80509 0 1526900 -507.80516 -507.80516 -0.71595026 -1.878559 -3.67811 3.4088182 -507.80516 0 1527000 -507.80516 -507.80516 -0.015614994 0.54692813 0.59821413 -1.1919872 -507.80516 0 1527100 -507.80516 -507.80516 0.84360367 2.0499881 1.068116 -0.58729312 -507.80516 0 1527200 -507.80516 -507.80516 -0.0045207219 0.013780515 -0.043621129 0.016278448 -507.80516 0 1527300 -507.80516 -507.80516 2.6752919e-05 -0.00012399211 -0.00025767643 0.0004619273 -507.80516 0 1527400 -507.80516 -507.80516 1.8031547e-06 4.7780082e-06 -3.7372006e-06 4.3686565e-06 -507.80516 0 1527500 -507.80516 -507.80516 -2.1420386e-08 2.7399508e-08 -3.6471606e-08 -5.5189061e-08 -507.80516 0 1527600 -507.80516 -507.80516 -1.2413254e-09 -1.6056979e-08 2.5805128e-09 9.7524901e-09 -507.80516 0 1527682 -507.80516 -507.80516 7.288417e-10 1.7583687e-09 -2.2307773e-09 2.6589337e-09 -507.80516 0 Loop time of 1.92398 on 1 procs for 925 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 = -507.803870197 -507.805163442 -507.805163442 Force two-norm initial, final = 0.446582 3.51817e-12 Force max component initial, final = 0.387577 2.09928e-12 Final line search alpha, max atom move = 1 2.09928e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6748 | 1.6748 | 1.6748 | 0.0 | 87.05 Neigh | 0.095285 | 0.095285 | 0.095285 | 0.0 | 4.95 Comm | 0.041888 | 0.041888 | 0.041888 | 0.0 | 2.18 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.05 Other | | 0.1108 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 1527682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527682 -507.86072 -507.86072 -238.281 144.44233 -256.75935 -602.52597 -507.86072 0 1527700 -507.86234 -507.86234 27.287011 -28.594704 88.459049 21.996689 -507.86234 0 1527800 -507.86256 -507.86256 1.0571741 1.3784437 -0.59562746 2.388706 -507.86256 0 1527900 -507.86257 -507.86257 0.18358637 0.13639743 -0.1688741 0.58323579 -507.86257 0 1528000 -507.86257 -507.86257 -0.12187629 -0.92306656 0.14727019 0.41016749 -507.86257 0 1528100 -507.86257 -507.86257 -0.048773553 -0.1079685 0.043950151 -0.08230231 -507.86257 0 1528200 -507.86257 -507.86257 -4.7661804e-05 -8.9690208e-05 -1.4807881e-05 -3.8487325e-05 -507.86257 0 1528300 -507.86257 -507.86257 -1.7802526e-06 1.5671489e-05 -6.8074122e-06 -1.4204835e-05 -507.86257 0 1528400 -507.86257 -507.86257 8.1541278e-10 -3.0812396e-09 2.5215924e-09 3.0058855e-09 -507.86257 0 1528500 -507.86257 -507.86257 -8.1095396e-09 2.8297837e-09 4.6368499e-10 -2.7622087e-08 -507.86257 0 1528548 -507.86257 -507.86257 -2.7835194e-10 7.7699143e-10 -4.4424883e-12 -1.6076048e-09 -507.86257 0 Loop time of 1.81669 on 1 procs for 866 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 = -507.860716031 -507.862565729 -507.862565729 Force two-norm initial, final = 0.560319 2.03723e-12 Force max component initial, final = 0.475613 1.26898e-12 Final line search alpha, max atom move = 1 1.26898e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6106 | 1.6106 | 1.6106 | 0.0 | 88.66 Neigh | 0.059592 | 0.059592 | 0.059592 | 0.0 | 3.28 Comm | 0.037874 | 0.037874 | 0.037874 | 0.0 | 2.08 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.05 Other | | 0.1075 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1528548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528548 -507.92794 -507.92794 -122.12922 396.45675 -288.95839 -473.88601 -507.92794 0 1528600 -507.92907 -507.92907 14.222098 -3.4508609 1.4688415 44.648314 -507.92907 0 1528700 -507.92909 -507.92909 -0.79159925 1.4958968 -0.36835414 -3.5023404 -507.92909 0 1528800 -507.92909 -507.92909 0.014062345 -0.063262214 -0.0893649 0.19481415 -507.92909 0 1528900 -507.92909 -507.92909 -0.49716817 -0.75006385 -0.018471364 -0.7229693 -507.92909 0 1529000 -507.92909 -507.92909 -0.047688294 -0.058355878 -0.018168325 -0.066540681 -507.92909 0 1529100 -507.92909 -507.92909 -0.00032645437 0.0020564752 -0.00044252627 -0.002593312 -507.92909 0 1529200 -507.92909 -507.92909 -2.1984914e-05 -0.00012198517 -0.00029148652 0.00034751695 -507.92909 0 1529300 -507.92909 -507.92909 -5.7811789e-05 -2.5142848e-05 -0.00011375039 -3.4542127e-05 -507.92909 0 1529400 -507.92909 -507.92909 3.4208383e-08 1.26186e-08 3.5467996e-08 5.4538552e-08 -507.92909 0 1529453 -507.92909 -507.92909 4.4774548e-09 4.2572613e-09 4.176265e-09 4.998838e-09 -507.92909 0 Loop time of 1.91504 on 1 procs for 905 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.927936187 -507.929094572 -507.929094572 Force two-norm initial, final = 0.558699 6.46056e-12 Force max component initial, final = 0.373976 3.94516e-12 Final line search alpha, max atom move = 1 3.94516e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7198 | 1.7198 | 1.7198 | 0.0 | 89.80 Neigh | 0.039422 | 0.039422 | 0.039422 | 0.0 | 2.06 Comm | 0.039144 | 0.039144 | 0.039144 | 0.0 | 2.04 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.05 Other | | 0.1155 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529453 -507.98979 -507.98979 18.063208 630.11836 -289.45329 -286.47545 -507.98979 0 1529500 -507.99026 -507.99026 3.687806 20.213158 17.694486 -26.844225 -507.99026 0 1529600 -507.99029 -507.99029 -28.973116 -33.943832 -33.967388 -19.008128 -507.99029 0 1529700 -507.99029 -507.99029 -0.22816377 -1.0213152 -0.67591519 1.0127391 -507.99029 0 1529800 -507.99029 -507.99029 0.14281385 0.33242311 0.42250303 -0.32648458 -507.99029 0 1529900 -507.99029 -507.99029 -0.016843035 -0.014385841 -0.021815756 -0.014327509 -507.99029 0 1530000 -507.99029 -507.99029 -0.0010758578 0.0010648664 0.0016288123 -0.0059212519 -507.99029 0 1530100 -507.99029 -507.99029 4.8156834e-05 2.7038668e-05 6.5455235e-05 5.1976599e-05 -507.99029 0 1530200 -507.99029 -507.99029 -4.3960266e-08 -8.5571423e-08 -1.41608e-07 9.5298624e-08 -507.99029 0 1530263 -507.99029 -507.99029 -2.7594378e-08 -6.3247363e-09 -5.4801258e-08 -2.1657138e-08 -507.99029 0 Loop time of 1.78642 on 1 procs for 810 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 = -507.989789848 -507.990291258 -507.990291258 Force two-norm initial, final = 0.599051 4.69921e-11 Force max component initial, final = 0.497203 4.32482e-11 Final line search alpha, max atom move = 1 4.32482e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5185 | 1.5185 | 1.5185 | 0.0 | 85.00 Neigh | 0.12503 | 0.12503 | 0.12503 | 0.0 | 7.00 Comm | 0.04014 | 0.04014 | 0.04014 | 0.0 | 2.25 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.05 Other | | 0.1016 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 Neighbor list builds = 168 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530263 -508.03685 -508.03685 49.420648 678.91417 -276.98073 -253.67149 -508.03685 0 1530300 -508.03723 -508.03723 0.17532703 12.199533 -11.523513 -0.15003856 -508.03723 0 1530400 -508.03725 -508.03725 1.1047952 -3.9226792 0.81267714 6.4243878 -508.03725 0 1530500 -508.03725 -508.03725 0.011669195 -1.4320003 -0.72493207 2.1919399 -508.03725 0 1530600 -508.03725 -508.03725 0.11222645 -0.30934044 -1.2190147 1.8650345 -508.03725 0 1530700 -508.03725 -508.03725 -0.10512622 -0.13910813 -0.071957372 -0.10431316 -508.03725 0 1530800 -508.03725 -508.03725 -4.1301378e-05 0.00097081024 -0.00025184705 -0.00084286732 -508.03725 0 1530900 -508.03725 -508.03725 2.4351611e-05 3.2181114e-05 -9.3459996e-06 5.0219717e-05 -508.03725 0 1531000 -508.03725 -508.03725 9.4529677e-09 1.1629407e-08 -2.6386147e-09 1.9368111e-08 -508.03725 0 1531100 -508.03725 -508.03725 -2.7856284e-08 -3.5620476e-08 -8.5973469e-09 -3.9351031e-08 -508.03725 0 1531200 -508.03725 -508.03725 -3.539637e-09 7.1656188e-09 2.8095274e-10 -1.8065482e-08 -508.03725 0 1531300 -508.03725 -508.03725 -1.1145407e-08 -1.8066441e-08 1.2758795e-08 -2.8128575e-08 -508.03725 0 1531357 -508.03725 -508.03725 -3.269404e-10 1.0644128e-09 3.6374937e-09 -5.6827277e-09 -508.03725 0 Loop time of 2.2828 on 1 procs for 1094 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 = -508.036848055 -508.037253 -508.037253 Force two-norm initial, final = 0.616538 6.84587e-12 Force max component initial, final = 0.53569 4.48446e-12 Final line search alpha, max atom move = 1 4.48446e-12 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0483 | 2.0483 | 2.0483 | 0.0 | 89.73 Neigh | 0.048681 | 0.048681 | 0.048681 | 0.0 | 2.13 Comm | 0.046578 | 0.046578 | 0.046578 | 0.0 | 2.04 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.05 Other | | 0.1378 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531357 -508.0669 -508.0669 45.737799 640.88748 -251.17561 -252.49847 -508.0669 0 1531400 -508.06728 -508.06728 2.1426089 -8.5207081 13.253385 1.6951499 -508.06728 0 1531500 -508.06729 -508.06729 4.0712247 6.344363 3.4407687 2.4285424 -508.06729 0 1531600 -508.06729 -508.06729 -2.3402065 -5.0885659 -2.6358163 0.70376272 -508.06729 0 1531700 -508.06729 -508.06729 0.3528066 0.32389537 1.1959635 -0.46143909 -508.06729 0 1531800 -508.06729 -508.06729 -0.032643494 -0.026291254 -0.038294618 -0.033344611 -508.06729 0 1531900 -508.06729 -508.06729 -2.3523162e-05 -0.00030778623 -7.131508e-06 0.00024434825 -508.06729 0 1532000 -508.06729 -508.06729 -5.3498207e-07 8.0342865e-07 -1.8034777e-06 -6.0489716e-07 -508.06729 0 1532100 -508.06729 -508.06729 4.4897172e-09 2.4615792e-08 -1.3333293e-08 2.1866532e-09 -508.06729 0 1532183 -508.06729 -508.06729 -9.9084852e-10 -3.4917269e-09 1.0329214e-09 -5.1373999e-10 -508.06729 0 Loop time of 1.74404 on 1 procs for 826 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.06689927 -508.067294161 -508.067294161 Force two-norm initial, final = 0.58251 4.46556e-12 Force max component initial, final = 0.505678 2.75417e-12 Final line search alpha, max atom move = 1 2.75417e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5781 | 1.5781 | 1.5781 | 0.0 | 90.48 Neigh | 0.023763 | 0.023763 | 0.023763 | 0.0 | 1.36 Comm | 0.035125 | 0.035125 | 0.035125 | 0.0 | 2.01 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.06 Other | | 0.1059 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532183 -508.07992 -508.07992 70.714453 587.61407 -209.43133 -166.03938 -508.07992 0 1532200 -508.08012 -508.08012 -25.121781 -50.048451 -9.6197614 -15.69713 -508.08012 0 1532300 -508.08014 -508.08014 0.38472786 -0.13667276 0.28109591 1.0097604 -508.08014 0 1532400 -508.08014 -508.08014 0.3596204 0.49084125 0.063732501 0.52428745 -508.08014 0 1532500 -508.08014 -508.08014 -0.0066085543 -0.010416131 -0.0077082091 -0.0017013226 -508.08014 0 1532600 -508.08014 -508.08014 0.00010014581 -0.00012283594 5.3899533e-06 0.00041788341 -508.08014 0 1532700 -508.08014 -508.08014 2.0253166e-09 -1.9084259e-08 -9.0533202e-10 2.6065541e-08 -508.08014 0 1532720 -508.08014 -508.08014 -2.2026254e-09 2.0872637e-10 -1.1739723e-08 4.9231205e-09 -508.08014 0 Loop time of 1.08208 on 1 procs for 537 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 = -508.079921712 -508.080142573 -508.080142573 Force two-norm initial, final = 0.511326 2.01367e-11 Force max component initial, final = 0.463632 9.26418e-12 Final line search alpha, max atom move = 1 9.26418e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98235 | 0.98235 | 0.98235 | 0.0 | 90.78 Neigh | 0.011801 | 0.011801 | 0.011801 | 0.0 | 1.09 Comm | 0.021786 | 0.021786 | 0.021786 | 0.0 | 2.01 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.06 Other | | 0.0654 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37142 ave 37142 max 37142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37142 Ave neighs/atom = 320.19 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 : 1532720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532720 -508.07562 -508.07562 125.43308 509.42718 -158.8975 25.769548 -508.07562 0 1532800 -508.0757 -508.0757 -0.62073227 -0.43903991 0.047884997 -1.4710419 -508.0757 0 1532900 -508.0757 -508.0757 -0.10304741 -0.056001929 -0.14893345 -0.10420685 -508.0757 0 1533000 -508.0757 -508.0757 -0.0038605683 -0.0042033108 -0.0034738191 -0.0039045751 -508.0757 0 1533100 -508.0757 -508.0757 -0.00010183051 5.3184799e-05 7.734165e-05 -0.00043601797 -508.0757 0 1533200 -508.0757 -508.0757 -9.4696204e-10 6.5260264e-10 -7.0245141e-09 3.5310253e-09 -508.0757 0 1533238 -508.0757 -508.0757 -1.7756742e-08 -1.0554312e-08 -2.1743803e-08 -2.0972112e-08 -508.0757 0 Loop time of 1.05152 on 1 procs for 518 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.075622648 -508.075700071 -508.075700071 Force two-norm initial, final = 0.422086 2.56781e-11 Force max component initial, final = 0.401942 1.71595e-11 Final line search alpha, max atom move = 1 1.71595e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95696 | 0.95696 | 0.95696 | 0.0 | 91.01 Neigh | 0.0094323 | 0.0094323 | 0.0094323 | 0.0 | 0.90 Comm | 0.020976 | 0.020976 | 0.020976 | 0.0 | 1.99 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.05 Other | | 0.06348 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 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 : 1533238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533238 -508.05378 -508.05378 156.21837 346.31484 -125.99557 248.33583 -508.05378 0 1533300 -508.05421 -508.05421 -2.2317893 4.6547615 -2.4452759 -8.9048534 -508.05421 0 1533400 -508.05421 -508.05421 -2.7108755 -3.1774064 -0.68626722 -4.2689529 -508.05421 0 1533500 -508.05421 -508.05421 -2.8925308 -2.9489584 -4.030245 -1.6983889 -508.05421 0 1533600 -508.05421 -508.05421 -0.91649037 -0.99123703 -0.41271382 -1.3455202 -508.05421 0 1533700 -508.05421 -508.05421 0.014585215 0.0866777 0.00094027062 -0.043862327 -508.05421 0 1533800 -508.05421 -508.05421 0.021520612 0.022487781 0.015362603 0.026711451 -508.05421 0 1533900 -508.05421 -508.05421 -0.0014881753 -0.0041731255 0.010414171 -0.010705572 -508.05421 0 1534000 -508.05421 -508.05421 0.00056708893 0.0010951321 0.0015062965 -0.00090016182 -508.05421 0 1534055 -508.05421 -508.05421 -1.2815817e-05 -1.6790156e-05 -1.7868082e-05 -3.7892133e-06 -508.05421 0 Loop time of 1.71782 on 1 procs for 817 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 = -508.053782241 -508.054214063 -508.054214063 Force two-norm initial, final = 0.360173 2.03996e-08 Force max component initial, final = 0.273266 1.41025e-08 Final line search alpha, max atom move = 1 1.41025e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5329 | 1.5329 | 1.5329 | 0.0 | 89.24 Neigh | 0.044956 | 0.044956 | 0.044956 | 0.0 | 2.62 Comm | 0.035393 | 0.035393 | 0.035393 | 0.0 | 2.06 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.05 Other | | 0.1034 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37142 ave 37142 max 37142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37142 Ave neighs/atom = 320.19 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534055 -508.01543 -508.01543 148.80294 121.79939 -123.87834 448.48776 -508.01543 0 1534100 -508.01658 -508.01658 -1.7666452 -5.817008 -0.19398806 0.71106049 -508.01658 0 1534200 -508.01661 -508.01661 -0.44960726 0.51238766 -4.6878617 2.8266523 -508.01661 0 1534300 -508.01662 -508.01662 -0.48591713 -1.9754744 -1.4135954 1.9313184 -508.01662 0 1534400 -508.01662 -508.01662 2.3068397 1.0981274 2.2948107 3.527581 -508.01662 0 1534500 -508.01662 -508.01662 -0.017094602 0.0055011996 0.1101245 -0.16690951 -508.01662 0 1534520 -508.01662 -508.01662 0.044499794 -0.06666731 0.061577974 0.13858872 -508.01662 0 Loop time of 0.984831 on 1 procs for 465 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.015428522 -508.016618274 -508.016618274 Force two-norm initial, final = 0.404451 0.000143109 Force max component initial, final = 0.353942 0.00010937 Final line search alpha, max atom move = 1 0.00010937 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87922 | 0.87922 | 0.87922 | 0.0 | 89.28 Neigh | 0.026172 | 0.026172 | 0.026172 | 0.0 | 2.66 Comm | 0.020127 | 0.020127 | 0.020127 | 0.0 | 2.04 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.05 Other | | 0.05866 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37146 ave 37146 max 37146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37146 Ave neighs/atom = 320.224 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534520 -507.96203 -507.96203 119.20752 -98.248241 -131.40658 587.27739 -507.96203 0 1534600 -507.96381 -507.96381 -0.28466276 -3.6501268 -1.5607448 4.3568833 -507.96381 0 1534700 -507.96382 -507.96382 0.70539371 1.0669628 0.43558188 0.61363643 -507.96382 0 1534800 -507.96382 -507.96382 -0.037516617 -0.10619682 0.068258432 -0.074611464 -507.96382 0 1534900 -507.96382 -507.96382 0.071741819 -0.060082914 0.17895692 0.096351453 -507.96382 0 1535000 -507.96382 -507.96382 -0.0005272881 -0.0016635077 0.0010186956 -0.00093705216 -507.96382 0 1535004 -507.96382 -507.96382 0.00022710607 0.00029852527 4.1989102e-05 0.00034080384 -507.96382 0 Loop time of 0.986252 on 1 procs for 484 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 = -507.962030173 -507.963819726 -507.963819726 Force two-norm initial, final = 0.511688 1.03748e-06 Force max component initial, final = 0.463562 2.68986e-07 Final line search alpha, max atom move = 1 2.68986e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86687 | 0.86687 | 0.86687 | 0.0 | 87.90 Neigh | 0.041064 | 0.041064 | 0.041064 | 0.0 | 4.16 Comm | 0.020823 | 0.020823 | 0.020823 | 0.0 | 2.11 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.05 Other | | 0.05689 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37154 ave 37154 max 37154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37154 Ave neighs/atom = 320.293 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535004 -507.89397 -507.89397 72.428289 -281.37478 -129.49852 628.15817 -507.89397 0 1535100 -507.8958 -507.8958 -24.717287 -19.663327 -16.873444 -37.61509 -507.8958 0 1535200 -507.89582 -507.89582 -0.13362322 0.10072009 1.7929689 -2.2945586 -507.89582 0 1535300 -507.89582 -507.89582 -0.41659291 -0.68042002 -0.4851429 -0.084215811 -507.89582 0 1535400 -507.89582 -507.89582 -0.17192203 -0.12570212 -0.34145297 -0.048611012 -507.89582 0 1535500 -507.89582 -507.89582 -7.485209e-05 -0.00048060296 -0.00097180898 0.0012278557 -507.89582 0 1535600 -507.89582 -507.89582 -1.1772237e-07 -3.5015837e-07 -4.7257983e-07 4.6957109e-07 -507.89582 0 1535700 -507.89582 -507.89582 -5.3163889e-10 7.4919073e-10 -5.0658535e-09 2.7217461e-09 -507.89582 0 1535706 -507.89582 -507.89582 -2.78391e-09 -1.5629202e-09 -2.0231086e-09 -4.7657012e-09 -507.89582 0 Loop time of 1.44234 on 1 procs for 702 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.893973578 -507.895817791 -507.895817791 Force two-norm initial, final = 0.581583 9.18415e-12 Force max component initial, final = 0.495924 3.76197e-12 Final line search alpha, max atom move = 1 3.76197e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2802 | 1.2802 | 1.2802 | 0.0 | 88.76 Neigh | 0.047024 | 0.047024 | 0.047024 | 0.0 | 3.26 Comm | 0.03007 | 0.03007 | 0.03007 | 0.0 | 2.08 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.05 Other | | 0.0841 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37170 ave 37170 max 37170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37170 Ave neighs/atom = 320.431 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 : 1535706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535706 -507.81075 -507.81075 21.293969 -424.27705 -125.303 613.46197 -507.81075 0 1535800 -507.81242 -507.81242 3.2955884 9.6278108 0.92630788 -0.66735356 -507.81242 0 1535900 -507.81242 -507.81242 -0.18358823 4.8297553 -3.555613 -1.8249069 -507.81242 0 1536000 -507.81242 -507.81242 -0.47277121 -1.2352602 -0.64403018 0.46097671 -507.81242 0 1536100 -507.81242 -507.81242 3.6839858e-05 0.001927363 0.00019069861 -0.002007542 -507.81242 0 1536200 -507.81242 -507.81242 -2.0063163e-06 -2.5930885e-06 -2.0666977e-06 -1.3591627e-06 -507.81242 0 1536300 -507.81242 -507.81242 -3.1334751e-08 -1.7533832e-07 3.1587644e-08 4.9746421e-08 -507.81242 0 1536400 -507.81242 -507.81242 1.4686181e-08 2.3196199e-08 1.1277776e-08 9.5845698e-09 -507.81242 0 1536442 -507.81242 -507.81242 -7.1412642e-10 1.4802005e-10 -1.3610526e-09 -9.2934676e-10 -507.81242 0 Loop time of 1.52257 on 1 procs for 736 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 = -507.810747626 -507.812422464 -507.812422464 Force two-norm initial, final = 0.622203 3.92588e-12 Force max component initial, final = 0.484395 1.07478e-12 Final line search alpha, max atom move = 1 1.07478e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3638 | 1.3638 | 1.3638 | 0.0 | 89.57 Neigh | 0.035311 | 0.035311 | 0.035311 | 0.0 | 2.32 Comm | 0.031255 | 0.031255 | 0.031255 | 0.0 | 2.05 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.05 Other | | 0.09124 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536442 -507.71412 -507.71412 2.1994616 -528.10285 -110.01298 644.71422 -507.71412 0 1536500 -507.71596 -507.71596 -3.5194758 -8.0515158 -4.4091405 1.9022288 -507.71596 0 1536600 -507.71601 -507.71601 0.049507804 -0.02321801 0.099719989 0.072021433 -507.71601 0 1536700 -507.71601 -507.71601 -0.046256551 -0.095921839 0.21738989 -0.2602377 -507.71601 0 1536779 -507.71601 -507.71601 -0.0017902478 -0.0078398164 0.0028582121 -0.00038913919 -507.71601 0 Loop time of 0.741759 on 1 procs for 337 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 = -507.714120321 -507.716012252 -507.716012252 Force two-norm initial, final = 0.688934 8.35624e-06 Force max component initial, final = 0.509129 6.1932e-06 Final line search alpha, max atom move = 1 6.1932e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63587 | 0.63587 | 0.63587 | 0.0 | 85.72 Neigh | 0.046085 | 0.046085 | 0.046085 | 0.0 | 6.21 Comm | 0.016292 | 0.016292 | 0.016292 | 0.0 | 2.20 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.05 Other | | 0.04306 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1536779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536779 -507.61124 -507.61124 51.690481 -541.46984 -85.77776 782.31904 -507.61124 0 1536800 -507.61388 -507.61388 -15.39561 -14.443837 -29.187889 -2.5551044 -507.61388 0 1536900 -507.6142 -507.6142 -5.515349 3.5752311 -11.092992 -9.0282865 -507.6142 0 1537000 -507.6142 -507.6142 -4.3770918 -4.1171587 -1.9747008 -7.039416 -507.6142 0 1537100 -507.6142 -507.6142 0.81663157 -1.3379813 1.6274802 2.1603958 -507.6142 0 1537200 -507.6142 -507.6142 0.1787425 0.13636069 0.23623246 0.16363434 -507.6142 0 1537300 -507.6142 -507.6142 0.0037753656 0.0036946787 0.0031425962 0.0044888217 -507.6142 0 1537400 -507.6142 -507.6142 0.00031374977 0.00049256379 0.00028911581 0.0001595697 -507.6142 0 1537500 -507.6142 -507.6142 1.1231476e-07 -2.7279685e-06 -6.7427018e-06 9.8076146e-06 -507.6142 0 1537597 -507.6142 -507.6142 1.036863e-09 -4.9762594e-09 4.6535325e-09 3.4333158e-09 -507.6142 0 Loop time of 1.70642 on 1 procs for 818 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.611238465 -507.614204534 -507.614204534 Force two-norm initial, final = 0.78722 1.37271e-11 Force max component initial, final = 0.617868 3.93188e-12 Final line search alpha, max atom move = 1 3.93188e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5214 | 1.5214 | 1.5214 | 0.0 | 89.16 Neigh | 0.046736 | 0.046736 | 0.046736 | 0.0 | 2.74 Comm | 0.035034 | 0.035034 | 0.035034 | 0.0 | 2.05 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.05 Other | | 0.1022 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 1537597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537597 -507.51364 -507.51364 62.924628 -548.44441 -96.218239 833.43653 -507.51364 0 1537600 -507.51461 -507.51461 -342.75117 495.9531 -1588.8698 64.663167 -507.51461 0 1537700 -507.51713 -507.51713 -33.81811 -41.760366 -34.60101 -25.092954 -507.51713 0 1537800 -507.51713 -507.51713 0.27567511 0.11605766 1.1724207 -0.46145307 -507.51713 0 1537900 -507.51713 -507.51713 0.070095286 0.031693744 0.14218275 0.036409369 -507.51713 0 1538000 -507.51713 -507.51713 -0.0015408823 -0.0014245458 -0.0016328684 -0.0015652329 -507.51713 0 1538100 -507.51713 -507.51713 -3.6881363e-07 -3.8863284e-07 -3.4564346e-07 -3.7216457e-07 -507.51713 0 1538200 -507.51713 -507.51713 6.6865555e-09 -5.5859019e-09 9.7329025e-09 1.5912666e-08 -507.51713 0 1538290 -507.51713 -507.51713 2.196347e-09 7.8617451e-10 8.4709162e-10 4.955775e-09 -507.51713 0 Loop time of 1.40715 on 1 procs for 693 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.513641422 -507.517131734 -507.517131734 Force two-norm initial, final = 0.828587 4.64275e-12 Force max component initial, final = 0.65838 3.91444e-12 Final line search alpha, max atom move = 1 3.91444e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2585 | 1.2585 | 1.2585 | 0.0 | 89.44 Neigh | 0.035354 | 0.035354 | 0.035354 | 0.0 | 2.51 Comm | 0.029154 | 0.029154 | 0.029154 | 0.0 | 2.07 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.05 Other | | 0.08325 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 1538290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538290 -507.42594 -507.42594 -22.388749 -596.97917 -143.27143 673.08436 -507.42594 0 1538300 -507.42779 -507.42779 -15.509896 -390.52764 82.676435 261.32152 -507.42779 0 1538400 -507.4284 -507.4284 -10.711641 -13.738226 -22.422101 4.0254041 -507.4284 0 1538500 -507.4284 -507.4284 -4.8645788 -5.4011006 -5.2456662 -3.9469695 -507.4284 0 1538600 -507.4284 -507.4284 -0.40974468 -0.80526078 -2.2527964 1.8288232 -507.4284 0 1538700 -507.42841 -507.42841 0.93302181 1.6755672 0.25906456 0.86443369 -507.42841 0 1538800 -507.42841 -507.42841 -0.0048844954 -0.0029575018 -0.0077831301 -0.0039128543 -507.42841 0 1538900 -507.42841 -507.42841 0.00017170692 -0.0015541243 0.0024171231 -0.0003478781 -507.42841 0 1539000 -507.42841 -507.42841 -3.4677509e-07 5.3341726e-05 -4.5976215e-05 -8.4058362e-06 -507.42841 0 1539100 -507.42841 -507.42841 -2.2058691e-07 -1.2592792e-08 1.8862522e-07 -8.3779317e-07 -507.42841 0 1539200 -507.42841 -507.42841 1.3204319e-08 6.93305e-09 1.6597597e-08 1.6082311e-08 -507.42841 0 1539234 -507.42841 -507.42841 -4.1318643e-10 2.2488049e-11 -8.9275907e-10 -3.6928828e-10 -507.42841 0 Loop time of 2.02146 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 = -507.425943092 -507.428405203 -507.428405203 Force two-norm initial, final = 0.74965 1.54506e-12 Force max component initial, final = 0.531843 7.05494e-13 Final line search alpha, max atom move = 1 7.05494e-13 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7776 | 1.7776 | 1.7776 | 0.0 | 87.94 Neigh | 0.078073 | 0.078073 | 0.078073 | 0.0 | 3.86 Comm | 0.043323 | 0.043323 | 0.043323 | 0.0 | 2.14 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.06 Other | | 0.121 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1539234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539234 -507.34802 -507.34802 -56.825518 -538.3952 -160.15735 528.076 -507.34802 0 1539300 -507.34964 -507.34964 9.7854458 -4.2354791 12.994435 20.597381 -507.34964 0 1539400 -507.34965 -507.34965 0.41068053 0.71444434 0.19064847 0.32694877 -507.34965 0 1539500 -507.34965 -507.34965 -0.0089381821 -0.0028811089 -0.012051993 -0.011881444 -507.34965 0 1539600 -507.34965 -507.34965 -4.1172107e-07 1.8469168e-05 -7.1646698e-05 5.1942367e-05 -507.34965 0 1539700 -507.34965 -507.34965 -1.4901828e-08 -7.1521769e-07 2.9197724e-07 3.7853497e-07 -507.34965 0 1539800 -507.34965 -507.34965 2.632736e-09 -1.4592013e-09 1.8699121e-08 -9.3417113e-09 -507.34965 0 1539805 -507.34965 -507.34965 -2.188022e-09 4.0228398e-09 -9.113796e-09 -1.4731097e-09 -507.34965 0 Loop time of 1.22052 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.348024046 -507.349651291 -507.349651291 Force two-norm initial, final = 0.633403 8.48508e-12 Force max component initial, final = 0.425492 7.20317e-12 Final line search alpha, max atom move = 1 7.20317e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0691 | 1.0691 | 1.0691 | 0.0 | 87.59 Neigh | 0.052532 | 0.052532 | 0.052532 | 0.0 | 4.30 Comm | 0.025934 | 0.025934 | 0.025934 | 0.0 | 2.12 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.05 Other | | 0.07223 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539805 -507.28265 -507.28265 -41.818822 -398.33262 -150.14792 423.02407 -507.28265 0 1539900 -507.28371 -507.28371 -0.29913501 -1.2206107 0.53709653 -0.21389086 -507.28371 0 1540000 -507.28371 -507.28371 0.97365842 1.8466001 1.2985478 -0.22417265 -507.28371 0 1540100 -507.28371 -507.28371 0.2070335 0.25272727 0.4951196 -0.12674635 -507.28371 0 1540200 -507.28371 -507.28371 -0.014287108 -0.023389339 0.017238477 -0.036710463 -507.28371 0 1540300 -507.28371 -507.28371 -6.2204475e-06 -6.5290702e-06 -8.0438861e-06 -4.0883863e-06 -507.28371 0 1540400 -507.28371 -507.28371 1.4704249e-07 7.6552075e-08 2.4501733e-07 1.1955805e-07 -507.28371 0 1540461 -507.28371 -507.28371 7.2894968e-10 1.1720346e-09 1.3663524e-09 -3.5153791e-10 -507.28371 0 Loop time of 1.34475 on 1 procs for 656 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 = -507.282653753 -507.283706649 -507.283706649 Force two-norm initial, final = 0.494482 3.22246e-12 Force max component initial, final = 0.334358 1.08006e-12 Final line search alpha, max atom move = 1 1.08006e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2027 | 1.2027 | 1.2027 | 0.0 | 89.43 Neigh | 0.032839 | 0.032839 | 0.032839 | 0.0 | 2.44 Comm | 0.027665 | 0.027665 | 0.027665 | 0.0 | 2.06 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.05 Other | | 0.08071 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1540461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540461 -507.23291 -507.23291 3.0160903 -213.35714 -120.24206 342.64747 -507.23291 0 1540500 -507.23352 -507.23352 40.991711 0.47528437 36.833805 85.666044 -507.23352 0 1540600 -507.23354 -507.23354 0.47644789 -1.1901096 1.6868804 0.93257293 -507.23354 0 1540700 -507.23354 -507.23354 0.75055858 0.20879813 1.7534687 0.2894089 -507.23354 0 1540800 -507.23355 -507.23355 0.23554085 0.25658846 0.019639407 0.43039468 -507.23355 0 1540900 -507.23355 -507.23355 -0.0015803411 -0.00011819989 -0.0016652734 -0.0029575499 -507.23355 0 1541000 -507.23355 -507.23355 -1.4098294e-06 -1.3337486e-05 1.5267722e-05 -6.1597236e-06 -507.23355 0 1541100 -507.23355 -507.23355 -3.1302374e-09 -4.1520698e-08 1.0438835e-08 2.1691151e-08 -507.23355 0 1541120 -507.23355 -507.23355 -9.2327724e-09 -9.7212104e-09 -1.3297419e-08 -4.6796882e-09 -507.23355 0 Loop time of 1.3555 on 1 procs for 659 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.232905943 -507.233545028 -507.233545028 Force two-norm initial, final = 0.349674 1.79752e-11 Force max component initial, final = 0.27086 1.05127e-11 Final line search alpha, max atom move = 1 1.05127e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2135 | 1.2135 | 1.2135 | 0.0 | 89.52 Neigh | 0.031099 | 0.031099 | 0.031099 | 0.0 | 2.29 Comm | 0.027974 | 0.027974 | 0.027974 | 0.0 | 2.06 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.05 Other | | 0.0821 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541120 -507.20075 -507.20075 42.07322 -53.831725 -78.187236 258.23862 -507.20075 0 1541200 -507.20106 -507.20106 0.9752205 -0.95562844 1.6467262 2.2345637 -507.20106 0 1541300 -507.20106 -507.20106 0.054033858 0.018333617 -0.074198837 0.21796679 -507.20106 0 1541400 -507.20106 -507.20106 -0.0033859567 -0.002166037 -0.003855514 -0.004136319 -507.20106 0 1541500 -507.20106 -507.20106 -1.368044e-06 -0.00013461514 0.00026479032 -0.00013427931 -507.20106 0 1541585 -507.20106 -507.20106 -5.0163879e-10 2.1528724e-08 7.7159574e-09 -3.0749598e-08 -507.20106 0 Loop time of 0.9615 on 1 procs for 465 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 = -507.200750685 -507.201061628 -507.201061628 Force two-norm initial, final = 0.228858 3.09022e-11 Force max component initial, final = 0.204161 2.43106e-11 Final line search alpha, max atom move = 1 2.43106e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.866 | 0.866 | 0.866 | 0.0 | 90.07 Neigh | 0.016624 | 0.016624 | 0.016624 | 0.0 | 1.73 Comm | 0.019646 | 0.019646 | 0.019646 | 0.0 | 2.04 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.05 Other | | 0.05865 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541585 -507.18612 -507.18612 42.756266 14.713216 -31.50078 145.05636 -507.18612 0 1541600 -507.18618 -507.18618 7.1054089 5.1442854 10.031162 6.1407791 -507.18618 0 1541700 -507.18619 -507.18619 0.73370884 1.3347918 -0.66302008 1.5293548 -507.18619 0 1541800 -507.18619 -507.18619 0.054235208 -0.40311169 0.23928442 0.3265329 -507.18619 0 1541900 -507.18619 -507.18619 -0.071424691 -0.041668809 -0.051892399 -0.12071286 -507.18619 0 1542000 -507.18619 -507.18619 0.0046318301 0.0045885142 0.0065438338 0.0027631423 -507.18619 0 1542100 -507.18619 -507.18619 1.4210026e-05 -0.00014743747 2.7852448e-05 0.0001622151 -507.18619 0 1542200 -507.18619 -507.18619 -3.9515478e-08 -1.195207e-06 -9.6650508e-06 1.0741711e-05 -507.18619 0 1542300 -507.18619 -507.18619 -1.3372108e-07 -1.4114666e-07 -1.6795394e-07 -9.2062635e-08 -507.18619 0 1542332 -507.18619 -507.18619 2.6230753e-09 6.2733662e-10 1.0931811e-09 6.1487082e-09 -507.18619 0 Loop time of 1.52987 on 1 procs for 747 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 = -507.186122696 -507.186194874 -507.186194874 Force two-norm initial, final = 0.121798 6.90369e-12 Force max component initial, final = 0.114693 4.86175e-12 Final line search alpha, max atom move = 1 4.86175e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3871 | 1.3871 | 1.3871 | 0.0 | 90.67 Neigh | 0.016345 | 0.016345 | 0.016345 | 0.0 | 1.07 Comm | 0.030712 | 0.030712 | 0.030712 | 0.0 | 2.01 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.05 Other | | 0.09468 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 1542332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542332 -507.18856 -507.18856 36.350199 73.321043 15.234981 20.494572 -507.18856 0 1542400 -507.18858 -507.18858 -0.49797511 -1.1742899 2.4626237 -2.7822591 -507.18858 0 1542500 -507.18858 -507.18858 0.010590296 0.33583579 -0.2736978 -0.030367105 -507.18858 0 1542600 -507.18858 -507.18858 0.006743945 0.0025123694 0.0087816185 0.008937847 -507.18858 0 1542700 -507.18858 -507.18858 0.062580101 0.038710048 0.058230938 0.090799317 -507.18858 0 1542800 -507.18858 -507.18858 1.2127134e-06 -1.6939485e-05 -5.567968e-06 2.6145593e-05 -507.18858 0 1542821 -507.18858 -507.18858 -2.1861086e-09 -1.2226248e-08 -3.4641424e-09 9.1320648e-09 -507.18858 0 Loop time of 0.980872 on 1 procs for 489 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.188564371 -507.188578978 -507.188578978 Force two-norm initial, final = 0.0642563 5.74562e-11 Force max component initial, final = 0.0579778 1.27032e-11 Final line search alpha, max atom move = 1 1.27032e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89796 | 0.89796 | 0.89796 | 0.0 | 91.55 Neigh | 0.002687 | 0.002687 | 0.002687 | 0.0 | 0.27 Comm | 0.019538 | 0.019538 | 0.019538 | 0.0 | 1.99 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.05 Other | | 0.06006 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 1542821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542821 -507.20968 -507.20968 19.617079 122.29256 57.287068 -120.72839 -507.20968 0 1542900 -507.20985 -507.20985 -1.9035065 -3.17668 -1.4154069 -1.1184327 -507.20985 0 1543000 -507.20985 -507.20985 1.1057391 0.79508226 2.2479607 0.27417426 -507.20985 0 1543100 -507.20985 -507.20985 -0.0031578285 0.07708583 -0.056906404 -0.029652912 -507.20985 0 1543200 -507.20985 -507.20985 0.010670817 -0.0016205049 0.011675544 0.021957412 -507.20985 0 1543300 -507.20985 -507.20985 -1.4918184e-06 -7.6062446e-05 -0.00031142448 0.00038301147 -507.20985 0 1543400 -507.20985 -507.20985 -5.4724081e-08 1.8452507e-07 -8.6585504e-08 -2.6211181e-07 -507.20985 0 1543498 -507.20985 -507.20985 -2.8370228e-09 -5.8408471e-09 -3.9842623e-09 1.3140412e-09 -507.20985 0 Loop time of 1.37605 on 1 procs for 677 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 = -507.209679652 -507.209851869 -507.209851869 Force two-norm initial, final = 0.154847 7.28118e-12 Force max component initial, final = 0.0967031 4.61833e-12 Final line search alpha, max atom move = 1 4.61833e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2433 | 1.2433 | 1.2433 | 0.0 | 90.35 Neigh | 0.01943 | 0.01943 | 0.01943 | 0.0 | 1.41 Comm | 0.028092 | 0.028092 | 0.028092 | 0.0 | 2.04 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.05 Other | | 0.08444 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543498 -507.25102 -507.25102 27.451765 241.05972 91.697071 -250.4015 -507.25102 0 1543500 -507.25105 -507.25105 123.80891 64.336497 121.6631 185.42714 -507.25105 0 1543600 -507.25153 -507.25153 -1.3678688 -0.93999445 -1.6432621 -1.5203499 -507.25153 0 1543700 -507.25153 -507.25153 0.18462772 1.7450088 0.45714193 -1.6482676 -507.25153 0 1543800 -507.25153 -507.25153 -0.13667493 -0.092213306 -0.17613834 -0.14167315 -507.25153 0 1543900 -507.25153 -507.25153 0.00040577729 0.00056919013 0.00037125111 0.00027689063 -507.25153 0 1544000 -507.25153 -507.25153 3.5033132e-09 4.3453155e-09 8.3143952e-09 -2.149771e-09 -507.25153 0 1544009 -507.25153 -507.25153 1.4967492e-08 4.2775839e-09 1.1615105e-08 2.9009786e-08 -507.25153 0 Loop time of 1.05048 on 1 procs for 511 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 = -507.251017606 -507.251529003 -507.251529003 Force two-norm initial, final = 0.300089 2.5798e-11 Force max component initial, final = 0.197994 2.29387e-11 Final line search alpha, max atom move = 1 2.29387e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92511 | 0.92511 | 0.92511 | 0.0 | 88.07 Neigh | 0.03986 | 0.03986 | 0.03986 | 0.0 | 3.79 Comm | 0.022438 | 0.022438 | 0.022438 | 0.0 | 2.14 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.05 Other | | 0.06238 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544009 -507.31192 -507.31192 49.65887 397.85419 115.53199 -364.40957 -507.31192 0 1544100 -507.31288 -507.31288 -16.494044 -33.472329 2.1603373 -18.170141 -507.31288 0 1544200 -507.31289 -507.31289 3.1423013 2.5907974 2.0716211 4.7644855 -507.31289 0 1544300 -507.31289 -507.31289 -0.10127009 -0.14709627 -0.14742946 -0.0092845304 -507.31289 0 1544400 -507.31289 -507.31289 -0.0033881285 -0.00091711002 -0.0059377918 -0.0033094838 -507.31289 0 1544500 -507.31289 -507.31289 -7.2161554e-06 -7.0008855e-06 -7.2816274e-06 -7.3659535e-06 -507.31289 0 1544600 -507.31289 -507.31289 -2.6756962e-08 -2.7343805e-08 -3.7787214e-08 -1.5139868e-08 -507.31289 0 1544671 -507.31289 -507.31289 -3.1101395e-09 -6.965819e-09 -1.0002772e-09 -1.3643222e-09 -507.31289 0 Loop time of 1.39338 on 1 procs for 662 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.311921754 -507.312892081 -507.312892081 Force two-norm initial, final = 0.455089 6.12715e-12 Force max component initial, final = 0.314553 5.50609e-12 Final line search alpha, max atom move = 1 5.50609e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2314 | 1.2314 | 1.2314 | 0.0 | 88.38 Neigh | 0.04679 | 0.04679 | 0.04679 | 0.0 | 3.36 Comm | 0.029684 | 0.029684 | 0.029684 | 0.0 | 2.13 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.05 Other | | 0.0846 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1544671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544671 -507.39002 -507.39002 57.151293 526.61724 124.96377 -480.12713 -507.39002 0 1544700 -507.39147 -507.39147 122.81986 14.854058 24.711118 328.89442 -507.39147 0 1544800 -507.39158 -507.39158 -3.7617026 -2.6059925 -3.4555394 -5.2235757 -507.39158 0 1544900 -507.39158 -507.39158 -0.092960482 0.019755281 -0.53032819 0.23169146 -507.39158 0 1545000 -507.39158 -507.39158 -0.030941519 0.032168847 -0.090815818 -0.034177586 -507.39158 0 1545100 -507.39158 -507.39158 0.00019974769 0.0002373315 0.0002014576 0.00016045398 -507.39158 0 1545200 -507.39158 -507.39158 -2.8117489e-07 -2.6120807e-07 -2.9803215e-07 -2.8428446e-07 -507.39158 0 1545300 -507.39158 -507.39158 -9.8048278e-10 5.84463e-10 -1.0137232e-09 -2.5121881e-09 -507.39158 0 1545332 -507.39158 -507.39158 1.9951647e-10 5.9792893e-10 -4.6808463e-10 4.6870511e-10 -507.39158 0 Loop time of 1.4017 on 1 procs for 661 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 = -507.390020494 -507.391582106 -507.391582106 Force two-norm initial, final = 0.594464 1.59675e-12 Force max component initial, final = 0.4163 4.83613e-13 Final line search alpha, max atom move = 1 4.83613e-13 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2505 | 1.2505 | 1.2505 | 0.0 | 89.21 Neigh | 0.033974 | 0.033974 | 0.033974 | 0.0 | 2.42 Comm | 0.030603 | 0.030603 | 0.030603 | 0.0 | 2.18 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.06 Other | | 0.08571 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545332 -507.48243 -507.48243 27.787187 587.78644 115.0821 -619.50698 -507.48243 0 1545400 -507.48477 -507.48477 -0.12951185 -7.4818004 3.5549597 3.5383052 -507.48477 0 1545500 -507.48479 -507.48479 0.4222229 -0.24735746 5.0499094 -3.5358833 -507.48479 0 1545600 -507.48479 -507.48479 0.36450139 1.4787552 -0.94133575 0.55608474 -507.48479 0 1545700 -507.48479 -507.48479 0.019613753 -0.43224223 -0.013945047 0.50502854 -507.48479 0 1545800 -507.48479 -507.48479 -0.025986856 -0.040934373 -0.039662546 0.0026363522 -507.48479 0 1545900 -507.48479 -507.48479 3.9792435e-05 -0.00034386273 0.00057153603 -0.00010829599 -507.48479 0 1545949 -507.48479 -507.48479 -2.7400772e-05 -0.00036123448 2.3033836e-05 0.00025599832 -507.48479 0 Loop time of 1.27426 on 1 procs for 617 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 = -507.482426553 -507.4847931 -507.4847931 Force two-norm initial, final = 0.708678 4.7248e-07 Force max component initial, final = 0.489655 2.8541e-07 Final line search alpha, max atom move = 1 2.8541e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1249 | 1.1249 | 1.1249 | 0.0 | 88.28 Neigh | 0.044755 | 0.044755 | 0.044755 | 0.0 | 3.51 Comm | 0.02714 | 0.02714 | 0.02714 | 0.0 | 2.13 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.05 Other | | 0.07661 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 1545949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545949 -507.58726 -507.58726 -62.267437 542.44437 78.85105 -808.09774 -507.58726 0 1546000 -507.59057 -507.59057 129.3421 93.67055 240.25024 54.105517 -507.59057 0 1546100 -507.59079 -507.59079 -25.284204 -24.855142 -14.465955 -36.531515 -507.59079 0 1546200 -507.5908 -507.5908 -1.7943748 -4.2183618 1.166078 -2.3308407 -507.5908 0 1546300 -507.5908 -507.5908 -1.631284 -1.9085276 -1.5165202 -1.468804 -507.5908 0 1546400 -507.59081 -507.59081 -0.78885374 -1.2088572 -0.80678867 -0.35091536 -507.59081 0 1546500 -507.59081 -507.59081 -0.0038871664 -0.0029867212 -0.0056609021 -0.0030138761 -507.59081 0 1546600 -507.59081 -507.59081 -0.00015873123 -0.00021674115 3.3204914e-06 -0.00026277304 -507.59081 0 1546700 -507.59081 -507.59081 -2.2734945e-07 6.4960144e-07 7.7506594e-07 -2.1067157e-06 -507.59081 0 1546800 -507.59081 -507.59081 1.0092968e-09 1.0373715e-08 2.0207612e-08 -2.7553436e-08 -507.59081 0 1546845 -507.59081 -507.59081 -5.7176913e-09 -6.160572e-09 -4.0931297e-09 -6.8993723e-09 -507.59081 0 Loop time of 1.87989 on 1 procs for 896 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.587261815 -507.590805368 -507.590805368 Force two-norm initial, final = 0.806188 8.56804e-12 Force max component initial, final = 0.638588 5.45266e-12 Final line search alpha, max atom move = 1 5.45266e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6271 | 1.6271 | 1.6271 | 0.0 | 86.55 Neigh | 0.097423 | 0.097423 | 0.097423 | 0.0 | 5.18 Comm | 0.041951 | 0.041951 | 0.041951 | 0.0 | 2.23 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.02 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.05 Other | | 0.1121 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 1546845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546845 -507.70336 -507.70336 -107.73005 502.55851 63.414896 -889.16357 -507.70336 0 1546900 -507.70666 -507.70666 -122.0124 -181.67684 -147.75431 -36.606056 -507.70666 0 1547000 -507.70689 -507.70689 17.598876 -15.447329 3.0408324 65.203126 -507.70689 0 1547100 -507.70693 -507.70693 4.9739247 -1.3520896 1.5767959 14.697068 -507.70693 0 1547200 -507.70693 -507.70693 -2.4200034 -2.2256927 -2.105439 -2.9288785 -507.70693 0 1547300 -507.70693 -507.70693 0.51184994 1.6578899 0.052850061 -0.17519018 -507.70693 0 1547400 -507.70693 -507.70693 0.17990617 -0.076321783 -0.14004737 0.75608767 -507.70693 0 1547500 -507.70693 -507.70693 -0.81626618 -0.73312831 -1.1876024 -0.52806787 -507.70693 0 1547600 -507.70693 -507.70693 -0.015487619 -0.0021651169 -0.016668917 -0.027628822 -507.70693 0 1547700 -507.70693 -507.70693 -0.0038884391 -0.0055890011 -0.0032559848 -0.0028203314 -507.70693 0 1547800 -507.70693 -507.70693 -3.0216979e-05 -2.0272664e-05 -2.8547326e-05 -4.1830949e-05 -507.70693 0 1547900 -507.70693 -507.70693 -3.3395134e-08 -7.1098165e-07 9.1715311e-07 -3.0635686e-07 -507.70693 0 1548000 -507.70693 -507.70693 -5.3841251e-09 -8.3083425e-09 7.0248554e-09 -1.4868888e-08 -507.70693 0 1548016 -507.70693 -507.70693 -2.9205603e-09 -1.243885e-09 -3.9010068e-09 -3.6167892e-09 -507.70693 0 Loop time of 2.60891 on 1 procs for 1171 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.703362801 -507.70693051 -507.70693051 Force two-norm initial, final = 0.842863 4.92072e-12 Force max component initial, final = 0.702449 3.08123e-12 Final line search alpha, max atom move = 1 3.08123e-12 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0993 | 2.0993 | 2.0993 | 0.0 | 80.47 Neigh | 0.29884 | 0.29884 | 0.29884 | 0.0 | 11.45 Comm | 0.064613 | 0.064613 | 0.064613 | 0.0 | 2.48 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.01 Modify | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.05 Other | | 0.1445 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 392 Dangerous builds = 332 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548016 -507.82078 -507.82078 -33.879366 537.16208 99.851724 -738.6519 -507.82078 0 1548100 -507.82298 -507.82298 -6.2657243 6.9522219 4.2069835 -29.956378 -507.82298 0 1548200 -507.823 -507.823 -0.83753764 -0.97805116 -4.3029941 2.7684323 -507.823 0 1548300 -507.823 -507.823 1.9324752 2.8942285 2.0193761 0.88382109 -507.823 0 1548400 -507.823 -507.823 0.034257991 0.0078386549 0.17104712 -0.076111804 -507.823 0 1548500 -507.823 -507.823 0.012200051 0.062035429 -0.0013031275 -0.024132149 -507.823 0 1548600 -507.823 -507.823 0.0054688562 0.010165562 -0.0023998241 0.0086408305 -507.823 0 1548700 -507.823 -507.823 0.00064084977 0.00080291344 0.00022267634 0.00089695954 -507.823 0 1548800 -507.823 -507.823 2.0308091e-07 2.497122e-07 1.8308834e-07 1.7644218e-07 -507.823 0 1548808 -507.823 -507.823 3.4116374e-07 4.3986328e-07 5.9920515e-07 -1.5577216e-08 -507.823 0 Loop time of 1.68564 on 1 procs for 792 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.820782768 -507.822998764 -507.822998764 Force two-norm initial, final = 0.750681 5.97753e-10 Force max component initial, final = 0.583392 4.7321e-10 Final line search alpha, max atom move = 1 4.7321e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4597 | 1.4597 | 1.4597 | 0.0 | 86.60 Neigh | 0.085405 | 0.085405 | 0.085405 | 0.0 | 5.07 Comm | 0.037817 | 0.037817 | 0.037817 | 0.0 | 2.24 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.06 Other | | 0.1015 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 102 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548808 -507.92796 -507.92796 -23.374953 465.77689 130.97804 -666.87979 -507.92796 0 1548900 -507.92972 -507.92972 -25.751472 -35.150945 -23.754703 -18.348768 -507.92972 0 1549000 -507.92972 -507.92972 -1.5623939 -1.7070523 -0.58207315 -2.3980562 -507.92972 0 1549100 -507.92972 -507.92972 -4.5055619 -5.1528639 -3.8765752 -4.4872464 -507.92972 0 1549200 -507.92972 -507.92972 0.034321585 0.23418777 0.05087472 -0.18209773 -507.92972 0 1549300 -507.92972 -507.92972 -0.00021848446 0.00028016353 -0.0011461103 0.00021049334 -507.92972 0 1549400 -507.92972 -507.92972 -2.113647e-06 9.6212697e-07 -1.2006087e-06 -6.1024592e-06 -507.92972 0 1549500 -507.92972 -507.92972 1.7061369e-10 -4.4868538e-08 7.8468981e-08 -3.3088602e-08 -507.92972 0 1549600 -507.92972 -507.92972 -2.4939354e-08 -4.7498435e-08 5.3945232e-09 -3.2714149e-08 -507.92972 0 1549613 -507.92972 -507.92972 7.1234257e-10 6.8877525e-09 4.5558043e-09 -9.306529e-09 -507.92972 0 Loop time of 1.63105 on 1 procs for 805 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 = -507.927956948 -507.929722701 -507.929722701 Force two-norm initial, final = 0.67272 1.05161e-11 Force max component initial, final = 0.526632 7.35066e-12 Final line search alpha, max atom move = 1 7.35066e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.45 | 1.45 | 1.45 | 0.0 | 88.90 Neigh | 0.04517 | 0.04517 | 0.04517 | 0.0 | 2.77 Comm | 0.034988 | 0.034988 | 0.034988 | 0.0 | 2.15 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.05 Other | | 0.09981 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 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 : 1549613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549613 -508.02125 -508.02125 -79.392852 308.29822 148.76218 -695.23896 -508.02125 0 1549700 -508.02313 -508.02313 -81.081253 -97.284682 -40.100742 -105.85834 -508.02313 0 1549800 -508.02315 -508.02315 -2.4050537 -2.7164107 -0.38566229 -4.113088 -508.02315 0 1549900 -508.02315 -508.02315 0.0036262251 -1.8646745 0.16655698 1.7089962 -508.02315 0 1550000 -508.02315 -508.02315 -0.028128149 -0.22782453 0.017602207 0.12583788 -508.02315 0 1550100 -508.02315 -508.02315 0.041130691 0.011243452 0.11279398 -0.00064535996 -508.02315 0 1550200 -508.02315 -508.02315 0.0012940609 0.00012257885 0.0011305253 0.0026290786 -508.02315 0 1550300 -508.02315 -508.02315 1.0684396e-05 -0.00023507264 0.00033013059 -6.3004762e-05 -508.02315 0 1550400 -508.02315 -508.02315 2.6444941e-08 7.7384322e-09 -8.1147886e-09 7.9711178e-08 -508.02315 0 1550419 -508.02315 -508.02315 -1.0860606e-07 -1.0667372e-07 -1.2005151e-07 -9.9092965e-08 -508.02315 0 Loop time of 1.73632 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.021251758 -508.023148541 -508.023148541 Force two-norm initial, final = 0.635956 1.81813e-10 Force max component initial, final = 0.548969 9.47799e-11 Final line search alpha, max atom move = 1 9.47799e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5247 | 1.5247 | 1.5247 | 0.0 | 87.81 Neigh | 0.064508 | 0.064508 | 0.064508 | 0.0 | 3.72 Comm | 0.038063 | 0.038063 | 0.038063 | 0.0 | 2.19 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.05 Other | | 0.1079 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37234 ave 37234 max 37234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37234 Ave neighs/atom = 320.983 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 : 1550419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550419 -508.10007 -508.10007 -154.50389 89.550734 157.79046 -710.85288 -508.10007 0 1550500 -508.10196 -508.10196 -8.0663893 -6.8065531 -4.2830474 -13.109567 -508.10196 0 1550600 -508.10201 -508.10201 -7.8020021 -12.71525 -6.5441041 -4.1466526 -508.10201 0 1550700 -508.10202 -508.10202 -2.3201548 -5.7846138 -3.3570715 2.1812209 -508.10202 0 1550800 -508.10202 -508.10202 1.9376763 1.4750958 1.1579519 3.1799811 -508.10202 0 1550900 -508.10202 -508.10202 0.0073871343 0.01551208 0.0016138311 0.0050354919 -508.10202 0 1551000 -508.10202 -508.10202 0.0080710327 0.013134078 0.0031268398 0.0079521798 -508.10202 0 1551100 -508.10202 -508.10202 1.6606108e-05 3.6012525e-05 -2.989782e-05 4.3703618e-05 -508.10202 0 1551200 -508.10202 -508.10202 2.0395518e-07 2.6637674e-06 -6.9735015e-07 -1.3545518e-06 -508.10202 0 1551276 -508.10202 -508.10202 -2.4517846e-08 -7.0122037e-10 -1.6553824e-09 -7.1196935e-08 -508.10202 0 Loop time of 1.80692 on 1 procs for 857 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.100068377 -508.102017443 -508.102017443 Force two-norm initial, final = 0.604286 5.69589e-11 Force max component initial, final = 0.561219 5.6216e-11 Final line search alpha, max atom move = 1 5.6216e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5274 | 1.5274 | 1.5274 | 0.0 | 84.53 Neigh | 0.13225 | 0.13225 | 0.13225 | 0.0 | 7.32 Comm | 0.04187 | 0.04187 | 0.04187 | 0.0 | 2.32 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.05 Other | | 0.1043 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 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 : 1551276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551276 -508.1634 -508.1634 -214.42849 -166.34345 150.4124 -627.35441 -508.1634 0 1551300 -508.16472 -508.16472 -4.9263731 -6.6325476 -20.089769 11.943197 -508.16472 0 1551400 -508.16487 -508.16487 6.4071765 5.1772334 7.7239685 6.3203275 -508.16487 0 1551500 -508.16487 -508.16487 2.5638012 2.3332351 3.6504391 1.7077294 -508.16487 0 1551600 -508.16487 -508.16487 0.32697225 0.8846254 0.15545067 -0.059159314 -508.16487 0 1551700 -508.16487 -508.16487 -0.012355073 -0.0084392129 -0.01600652 -0.012619485 -508.16487 0 1551800 -508.16487 -508.16487 -2.0627787e-05 7.3991573e-06 0.00016235538 -0.0002316379 -508.16487 0 1551900 -508.16487 -508.16487 -2.1643613e-07 -2.0870866e-07 -1.6096024e-07 -2.7963951e-07 -508.16487 0 1552000 -508.16487 -508.16487 1.6061336e-08 1.6603841e-08 9.6876105e-09 2.1892557e-08 -508.16487 0 1552010 -508.16487 -508.16487 1.8658175e-08 -5.6829978e-09 1.9502921e-08 4.21546e-08 -508.16487 0 Loop time of 1.43651 on 1 procs for 734 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.163396736 -508.164869219 -508.164869219 Force two-norm initial, final = 0.546479 3.70034e-11 Force max component initial, final = 0.495207 3.32763e-11 Final line search alpha, max atom move = 1 3.32763e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2867 | 1.2867 | 1.2867 | 0.0 | 89.57 Neigh | 0.030327 | 0.030327 | 0.030327 | 0.0 | 2.11 Comm | 0.030288 | 0.030288 | 0.030288 | 0.0 | 2.11 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.05 Other | | 0.0882 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552010 -508.20851 -508.20851 -227.21373 -404.18153 143.50858 -420.96825 -508.20851 0 1552100 -508.20916 -508.20916 -0.35131963 -4.3477183 1.8864913 1.4072682 -508.20916 0 1552200 -508.20916 -508.20916 -0.28977865 -0.88505075 0.66014895 -0.64443417 -508.20916 0 1552300 -508.20916 -508.20916 0.13633669 0.11346847 0.0062186894 0.2893229 -508.20916 0 1552400 -508.20916 -508.20916 0.002545415 0.0085618426 -0.0048848005 0.003959203 -508.20916 0 1552500 -508.20916 -508.20916 5.6258827e-07 -9.1310528e-06 4.8720838e-06 5.9467338e-06 -508.20916 0 1552600 -508.20916 -508.20916 -3.8043938e-08 1.2933985e-08 -3.0960431e-10 -1.267562e-07 -508.20916 0 1552700 -508.20916 -508.20916 -2.0710551e-09 -2.5573616e-09 -2.1561775e-09 -1.4996264e-09 -508.20916 0 1552735 -508.20916 -508.20916 5.0354562e-10 3.4791915e-10 1.022671e-10 1.0604506e-09 -508.20916 0 Loop time of 1.44722 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.208511422 -508.209164568 -508.209164568 Force two-norm initial, final = 0.484173 2.66882e-12 Force max component initial, final = 0.33223 8.36881e-13 Final line search alpha, max atom move = 1 8.36881e-13 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2952 | 1.2952 | 1.2952 | 0.0 | 89.50 Neigh | 0.031762 | 0.031762 | 0.031762 | 0.0 | 2.19 Comm | 0.030455 | 0.030455 | 0.030455 | 0.0 | 2.10 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.06 Other | | 0.08878 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37190 ave 37190 max 37190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37190 Ave neighs/atom = 320.603 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552735 -508.23197 -508.23197 -166.64067 -545.23918 170.95125 -125.63408 -508.23197 0 1552800 -508.2321 -508.2321 -5.3529439 -5.3888095 -23.290667 12.620645 -508.2321 0 1552900 -508.2321 -508.2321 -2.8126907 -4.1719699 3.2204845 -7.4865866 -508.2321 0 1553000 -508.2321 -508.2321 3.3742309 2.3107738 1.5403294 6.2715897 -508.2321 0 1553100 -508.2321 -508.2321 0.034001802 0.14228044 0.068442035 -0.10871707 -508.2321 0 1553200 -508.2321 -508.2321 0.0033887063 0.003969129 -0.0012459993 0.0074429892 -508.2321 0 1553300 -508.2321 -508.2321 1.5862832e-06 -5.7348021e-06 1.0884671e-05 -3.9101917e-07 -508.2321 0 1553400 -508.2321 -508.2321 6.7896005e-08 1.7979943e-07 4.5672003e-09 1.9321382e-08 -508.2321 0 1553494 -508.2321 -508.2321 2.2347886e-10 9.9252941e-09 -5.5194424e-09 -3.7354152e-09 -508.2321 0 Loop time of 1.53432 on 1 procs for 759 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 = -508.231974454 -508.232102865 -508.232102865 Force two-norm initial, final = 0.462782 9.58357e-12 Force max component initial, final = 0.430232 7.83271e-12 Final line search alpha, max atom move = 1 7.83271e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3619 | 1.3619 | 1.3619 | 0.0 | 88.76 Neigh | 0.046635 | 0.046635 | 0.046635 | 0.0 | 3.04 Comm | 0.032642 | 0.032642 | 0.032642 | 0.0 | 2.13 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.05 Other | | 0.09216 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553494 -508.23176 -508.23176 -62.441282 -575.14573 222.33996 165.48193 -508.23176 0 1553500 -508.23192 -508.23192 -58.523645 -111.42391 -4.4082393 -59.738788 -508.23192 0 1553600 -508.23195 -508.23195 0.53413969 0.21650147 1.4770557 -0.091138146 -508.23195 0 1553700 -508.23195 -508.23195 0.10733818 -0.03946356 0.095830326 0.26564778 -508.23195 0 1553800 -508.23195 -508.23195 -0.49738503 -0.67313139 -0.18399793 -0.63502577 -508.23195 0 1553900 -508.23195 -508.23195 8.0083709e-05 0.0029247191 -0.0049642729 0.0022798049 -508.23195 0 1554000 -508.23195 -508.23195 -1.6900498e-05 -3.2686632e-05 -1.5471296e-05 -2.5435672e-06 -508.23195 0 1554100 -508.23195 -508.23195 -6.1625953e-09 -3.6036567e-07 5.7806252e-07 -2.3618463e-07 -508.23195 0 1554200 -508.23195 -508.23195 1.6707042e-09 6.466581e-10 1.5508273e-09 2.8146273e-09 -508.23195 0 1554260 -508.23195 -508.23195 3.3513739e-09 -1.739952e-09 -3.0897024e-09 1.4883776e-08 -508.23195 0 Loop time of 1.48704 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 = -508.231757729 -508.231954969 -508.231954969 Force two-norm initial, final = 0.506107 1.27888e-11 Force max component initial, final = 0.453784 1.17419e-11 Final line search alpha, max atom move = 1 1.17419e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3517 | 1.3517 | 1.3517 | 0.0 | 90.90 Neigh | 0.01267 | 0.01267 | 0.01267 | 0.0 | 0.85 Comm | 0.030138 | 0.030138 | 0.030138 | 0.0 | 2.03 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.05 Other | | 0.09148 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554260 -508.20769 -508.20769 3.7755182 -574.07053 256.5315 328.86559 -508.20769 0 1554300 -508.20809 -508.20809 8.1848277 9.6775033 3.5875151 11.289465 -508.20809 0 1554400 -508.2081 -508.2081 3.6339771 4.5608751 3.6523699 2.6886862 -508.2081 0 1554500 -508.20811 -508.20811 -0.20390061 0.52904135 -1.9137973 0.77305416 -508.20811 0 1554600 -508.20811 -508.20811 -0.00095396887 0.0023173652 -0.017537585 0.012358313 -508.20811 0 1554700 -508.20811 -508.20811 -4.725558e-05 7.3440293e-05 3.0047142e-05 -0.00024525418 -508.20811 0 1554800 -508.20811 -508.20811 -4.5149917e-07 -6.5832954e-07 -7.0315668e-07 6.9887067e-09 -508.20811 0 1554900 -508.20811 -508.20811 -3.0038155e-09 9.3768877e-09 -2.1653191e-08 3.264857e-09 -508.20811 0 1554927 -508.20811 -508.20811 2.2083464e-08 1.4711852e-08 3.8496061e-08 1.304248e-08 -508.20811 0 Loop time of 1.3192 on 1 procs for 667 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.20768933 -508.208106363 -508.208106363 Force two-norm initial, final = 0.565815 3.47967e-11 Force max component initial, final = 0.452924 3.03676e-11 Final line search alpha, max atom move = 1 3.03676e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1921 | 1.1921 | 1.1921 | 0.0 | 90.36 Neigh | 0.018151 | 0.018151 | 0.018151 | 0.0 | 1.38 Comm | 0.027027 | 0.027027 | 0.027027 | 0.0 | 2.05 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.05 Other | | 0.08109 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554927 -508.2781 -508.2781 -181.88799 -79.452115 42.856384 -509.06825 -508.2781 0 1555000 -508.27875 -508.27875 -1.2551306 0.26616859 -0.19415166 -3.8374088 -508.27875 0 1555100 -508.27875 -508.27875 -0.8873516 -2.3198732 -1.8140191 1.4718375 -508.27875 0 1555200 -508.27875 -508.27875 1.4064403 0.73115948 1.0768317 2.4113298 -508.27875 0 1555300 -508.27876 -508.27876 -0.73831275 -0.55274482 -0.80460907 -0.85758436 -508.27876 0 1555400 -508.27876 -508.27876 8.3610122e-05 0.00045943495 -7.1989742e-05 -0.00013661484 -508.27876 0 1555500 -508.27876 -508.27876 -3.814261e-05 -2.5556459e-05 -4.7625988e-05 -4.1245385e-05 -508.27876 0 1555600 -508.27876 -508.27876 5.1558759e-08 -6.8149739e-08 3.1911751e-07 -9.6291492e-08 -508.27876 0 1555700 -508.27876 -508.27876 -3.1942285e-08 -3.6153475e-08 -3.5856506e-08 -2.3816875e-08 -508.27876 0 1555800 -508.27876 -508.27876 -6.2900303e-09 1.180369e-08 -3.5090286e-09 -2.7164752e-08 -508.27876 0 1555900 -508.27876 -508.27876 1.3753853e-09 4.623954e-09 4.4724852e-10 -9.4504665e-10 -508.27876 0 1555962 -508.27876 -508.27876 3.4215083e-10 9.6002726e-09 -6.5923647e-09 -1.9814554e-09 -508.27876 0 Loop time of 2.07212 on 1 procs for 1035 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.27809933 -508.278755004 -508.278755004 Force two-norm initial, final = 0.422394 9.56388e-12 Force max component initial, final = 0.401644 7.57362e-12 Final line search alpha, max atom move = 1 7.57362e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8607 | 1.8607 | 1.8607 | 0.0 | 89.80 Neigh | 0.038814 | 0.038814 | 0.038814 | 0.0 | 1.87 Comm | 0.043211 | 0.043211 | 0.043211 | 0.0 | 2.09 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.05 Other | | 0.128 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 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 : 1555962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555962 -508.23427 -508.23427 84.064892 -538.41498 367.89191 422.71775 -508.23427 0 1556000 -508.2348 -508.2348 66.849929 58.4518 75.611252 66.486735 -508.2348 0 1556100 -508.23482 -508.23482 0.49764357 0.68107435 0.5190984 0.29275798 -508.23482 0 1556200 -508.23482 -508.23482 0.063154596 0.056671597 0.070858643 0.061933547 -508.23482 0 1556300 -508.23482 -508.23482 0.0077552243 0.0039182893 0.0095890581 0.0097583254 -508.23482 0 1556400 -508.23482 -508.23482 -1.8860771e-05 -1.495053e-05 -1.525231e-05 -2.6379472e-05 -508.23482 0 1556486 -508.23482 -508.23482 -2.4391497e-08 -1.1519008e-07 -4.0891349e-09 4.6104722e-08 -508.23482 0 Loop time of 1.09579 on 1 procs for 524 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 = -508.23426778 -508.234820119 -508.234820119 Force two-norm initial, final = 0.620788 1.05697e-10 Force max component initial, final = 0.424752 9.09023e-11 Final line search alpha, max atom move = 1 9.09023e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97771 | 0.97771 | 0.97771 | 0.0 | 89.22 Neigh | 0.026249 | 0.026249 | 0.026249 | 0.0 | 2.40 Comm | 0.023051 | 0.023051 | 0.023051 | 0.0 | 2.10 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.05 Other | | 0.06812 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37442 ave 37442 max 37442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37442 Ave neighs/atom = 322.776 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556486 -508.16665 -508.16665 92.637093 -516.88728 350.67932 444.11923 -508.16665 0 1556500 -508.16717 -508.16717 -92.224531 -39.502486 -67.41034 -169.76077 -508.16717 0 1556600 -508.16722 -508.16722 0.11675562 -0.44850014 0.49916243 0.29960457 -508.16722 0 1556700 -508.16722 -508.16722 0.0056693018 0.019050199 -0.0039838381 0.0019415445 -508.16722 0 1556800 -508.16722 -508.16722 0.0026474214 -0.00045416994 0.0069874576 0.0014089764 -508.16722 0 1556900 -508.16722 -508.16722 5.3767921e-07 -1.3980744e-06 -1.9126964e-05 2.2138076e-05 -508.16722 0 1557000 -508.16722 -508.16722 8.3797669e-08 6.3912773e-08 2.5145055e-08 1.6233518e-07 -508.16722 0 1557036 -508.16722 -508.16722 1.4636532e-08 1.8429156e-08 1.336249e-08 1.211795e-08 -508.16722 0 Loop time of 1.10106 on 1 procs for 550 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.16664962 -508.167224463 -508.167224463 Force two-norm initial, final = 0.61287 2.23227e-11 Force max component initial, final = 0.407789 1.4544e-11 Final line search alpha, max atom move = 1 1.4544e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99149 | 0.99149 | 0.99149 | 0.0 | 90.05 Neigh | 0.020037 | 0.020037 | 0.020037 | 0.0 | 1.82 Comm | 0.022425 | 0.022425 | 0.022425 | 0.0 | 2.04 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.06 Other | | 0.06636 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37454 ave 37454 max 37454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37454 Ave neighs/atom = 322.879 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557036 -508.08259 -508.08259 172.40409 -377.99025 326.20574 568.99678 -508.08259 0 1557100 -508.08354 -508.08354 -19.418189 0.99741973 -29.902721 -29.349265 -508.08354 0 1557200 -508.08357 -508.08357 1.8608016 1.6507442 1.0073123 2.9243483 -508.08357 0 1557300 -508.08357 -508.08357 -0.06910719 0.05727 -0.24935185 -0.015239719 -508.08357 0 1557400 -508.08357 -508.08357 0.38112232 1.2183292 -0.23687856 0.16191629 -508.08357 0 1557500 -508.08357 -508.08357 0.0015605734 0.0041704048 0.00012579571 0.00038551966 -508.08357 0 1557600 -508.08357 -508.08357 3.2928589e-05 3.0305989e-05 6.3570957e-05 4.9088199e-06 -508.08357 0 1557682 -508.08357 -508.08357 2.1656375e-07 1.120877e-07 2.9327014e-07 2.4433341e-07 -508.08357 0 Loop time of 1.36015 on 1 procs for 646 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.082586881 -508.083565827 -508.083565827 Force two-norm initial, final = 0.612494 3.45823e-10 Force max component initial, final = 0.448925 2.31379e-10 Final line search alpha, max atom move = 1 2.31379e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2052 | 1.2052 | 1.2052 | 0.0 | 88.61 Neigh | 0.044377 | 0.044377 | 0.044377 | 0.0 | 3.26 Comm | 0.028484 | 0.028484 | 0.028484 | 0.0 | 2.09 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.05 Other | | 0.0812 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 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 : 1557682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557682 -507.99704 -507.99704 309.13241 -125.51788 294.26095 758.65414 -507.99704 0 1557700 -507.99871 -507.99871 -24.299215 -10.544018 -5.869602 -56.484024 -507.99871 0 1557800 -507.99892 -507.99892 -4.5343627 -3.9366441 -4.6593382 -5.0071057 -507.99892 0 1557900 -507.99892 -507.99892 0.0033954539 -0.0056953372 -0.0033408456 0.019222545 -507.99892 0 1558000 -507.99892 -507.99892 0.0064658863 -0.021558882 0.01476907 0.026187472 -507.99892 0 1558100 -507.99892 -507.99892 -9.2702768e-07 -8.6207388e-07 -1.1146169e-06 -8.0439226e-07 -507.99892 0 1558200 -507.99892 -507.99892 6.629606e-09 6.086678e-09 3.9107582e-09 9.8913816e-09 -507.99892 0 1558204 -507.99892 -507.99892 1.7193817e-09 1.4471356e-10 7.0634173e-10 4.3070898e-09 -507.99892 0 Loop time of 1.09243 on 1 procs for 522 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 = -507.997039027 -507.998917902 -507.998917902 Force two-norm initial, final = 0.676661 7.96206e-12 Force max component initial, final = 0.598629 3.39857e-12 Final line search alpha, max atom move = 1 3.39857e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96557 | 0.96557 | 0.96557 | 0.0 | 88.39 Neigh | 0.037947 | 0.037947 | 0.037947 | 0.0 | 3.47 Comm | 0.023009 | 0.023009 | 0.023009 | 0.0 | 2.11 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.05 Other | | 0.06517 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127 ave 6127 max 6127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558204 -507.92442 -507.92442 308.43866 -21.866667 238.6785 708.50414 -507.92442 0 1558300 -507.9261 -507.9261 -10.575887 15.146647 -19.14816 -27.726148 -507.9261 0 1558400 -507.92611 -507.92611 -0.30630151 -1.253546 3.8171753 -3.4825338 -507.92611 0 1558500 -507.92611 -507.92611 0.1033739 0.12418717 0.093913437 0.092021098 -507.92611 0 1558600 -507.92611 -507.92611 0.00063498238 0.0014393922 0.00872225 -0.0082566951 -507.92611 0 1558641 -507.92611 -507.92611 -0.001971642 -0.0020086244 -0.0017326572 -0.0021736444 -507.92611 0 Loop time of 0.932149 on 1 procs for 437 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 = -507.924420424 -507.926105707 -507.926105707 Force two-norm initial, final = 0.616253 2.80491e-06 Force max component initial, final = 0.559183 1.71557e-06 Final line search alpha, max atom move = 1 1.71557e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80702 | 0.80702 | 0.80702 | 0.0 | 86.58 Neigh | 0.049814 | 0.049814 | 0.049814 | 0.0 | 5.34 Comm | 0.020296 | 0.020296 | 0.020296 | 0.0 | 2.18 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.05 Other | | 0.05444 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 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 : 1558641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558641 -507.86878 -507.86878 242.76089 20.424902 175.59317 532.26461 -507.86878 0 1558700 -507.86971 -507.86971 26.861346 47.404996 -1.0496745 34.228717 -507.86971 0 1558800 -507.86974 -507.86974 -0.14542244 -0.039119612 -0.25686386 -0.14028384 -507.86974 0 1558900 -507.86974 -507.86974 -0.057897578 -0.19368638 0.050065409 -0.030071765 -507.86974 0 1558962 -507.86974 -507.86974 -0.0020188642 -0.0006278073 -0.0029865614 -0.0024422239 -507.86974 0 Loop time of 0.640418 on 1 procs for 321 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 = -507.868781369 -507.869735636 -507.869735636 Force two-norm initial, final = 0.461337 3.27337e-06 Force max component initial, final = 0.420186 2.35811e-06 Final line search alpha, max atom move = 1 2.35811e-06 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56323 | 0.56323 | 0.56323 | 0.0 | 87.95 Neigh | 0.027444 | 0.027444 | 0.027444 | 0.0 | 4.29 Comm | 0.013427 | 0.013427 | 0.013427 | 0.0 | 2.10 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.05 Other | | 0.03593 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558962 -507.83137 -507.83137 138.82719 3.9649025 98.539547 313.97713 -507.83137 0 1559000 -507.83167 -507.83167 -20.135075 -31.574213 -5.1521133 -23.678897 -507.83167 0 1559100 -507.83169 -507.83169 0.22213499 1.3323325 -1.5396028 0.87367527 -507.83169 0 1559200 -507.83169 -507.83169 0.23264155 1.5616708 -0.072302157 -0.79144402 -507.83169 0 1559300 -507.83169 -507.83169 1.7271935 0.7448209 1.1546185 3.2821411 -507.83169 0 1559400 -507.83169 -507.83169 0.0075534461 -0.046886553 0.017817068 0.051729823 -507.83169 0 1559478 -507.83169 -507.83169 0.00057333151 5.3428596e-05 -0.00023502278 0.0019015887 -507.83169 0 Loop time of 0.971906 on 1 procs for 516 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 = -507.831365344 -507.831689615 -507.831689615 Force two-norm initial, final = 0.269732 3.84206e-06 Force max component initial, final = 0.247912 1.50149e-06 Final line search alpha, max atom move = 1 1.50149e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87397 | 0.87397 | 0.87397 | 0.0 | 89.92 Neigh | 0.023163 | 0.023163 | 0.023163 | 0.0 | 2.38 Comm | 0.019577 | 0.019577 | 0.019577 | 0.0 | 2.01 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.05 Other | | 0.05457 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 1559478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559478 -507.81202 -507.81202 15.774526 -40.05335 7.6021925 79.774735 -507.81202 0 1559500 -507.81204 -507.81204 2.0712319 2.3670711 1.8251869 2.0214376 -507.81204 0 1559600 -507.81204 -507.81204 -0.084476708 -0.86017203 2.8633177 -2.2565758 -507.81204 0 1559700 -507.81204 -507.81204 -1.6036352 -0.34881076 -2.2148285 -2.2472662 -507.81204 0 1559800 -507.81204 -507.81204 -0.48135675 -1.1314844 -0.23617828 -0.076407601 -507.81204 0 1559900 -507.81204 -507.81204 0.043833124 0.08932818 0.028380021 0.01379117 -507.81204 0 1560000 -507.81204 -507.81204 -1.217519e-05 -0.00018888485 0.00047338355 -0.00032102428 -507.81204 0 1560100 -507.81204 -507.81204 -5.1776937e-07 -7.6896017e-05 7.6989593e-06 6.7643749e-05 -507.81204 0 1560200 -507.81204 -507.81204 4.5788386e-07 7.170263e-07 2.1025937e-07 4.4636591e-07 -507.81204 0 1560300 -507.81204 -507.81204 3.2396624e-09 4.3778799e-09 2.716278e-10 5.0694795e-09 -507.81204 0 1560400 -507.81204 -507.81204 5.7283557e-09 1.5331903e-09 4.4350662e-09 1.1216811e-08 -507.81204 0 1560449 -507.81204 -507.81204 2.8753262e-10 5.052363e-09 -5.3508047e-09 1.1610396e-09 -507.81204 0 Loop time of 1.81188 on 1 procs for 971 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 = -507.812017373 -507.812043766 -507.812043766 Force two-norm initial, final = 0.0731974 6.18285e-12 Force max component initial, final = 0.0629965 4.22549e-12 Final line search alpha, max atom move = 1 4.22549e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6655 | 1.6655 | 1.6655 | 0.0 | 91.92 Neigh | 0.0059073 | 0.0059073 | 0.0059073 | 0.0 | 0.33 Comm | 0.035045 | 0.035045 | 0.035045 | 0.0 | 1.93 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.05 Other | | 0.1043 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560449 -507.81129 -507.81129 -99.589028 -69.585994 -84.042572 -145.13852 -507.81129 0 1560500 -507.81145 -507.81145 -5.3440215 -9.7284791 -3.9190952 -2.3844902 -507.81145 0 1560600 -507.81145 -507.81145 0.078187136 0.77291448 1.7321296 -2.2704826 -507.81145 0 1560700 -507.81145 -507.81145 2.0424078 1.4817947 1.0400872 3.6053416 -507.81145 0 1560800 -507.81145 -507.81145 -0.54594085 -0.76634661 -0.14547495 -0.72600098 -507.81145 0 1560900 -507.81145 -507.81145 -0.049900542 0.22922058 -0.28796594 -0.090956264 -507.81145 0 1561000 -507.81145 -507.81145 -0.013954348 -0.11304342 0.0058703898 0.065309992 -507.81145 0 1561100 -507.81145 -507.81145 0.0039770484 0.0091784247 0.0016999881 0.0010527323 -507.81145 0 1561200 -507.81145 -507.81145 -1.6845519e-05 -0.0012395776 -0.0012969727 0.0024860138 -507.81145 0 1561300 -507.81145 -507.81145 -2.4293688e-07 3.9273396e-07 -3.1508558e-07 -8.0645901e-07 -507.81145 0 1561400 -507.81145 -507.81145 4.9085887e-10 3.0190846e-10 4.2084078e-09 -3.0377396e-09 -507.81145 0 1561414 -507.81145 -507.81145 1.452256e-09 1.8923633e-09 1.8015696e-09 6.6283511e-10 -507.81145 0 Loop time of 1.83627 on 1 procs for 965 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 = -507.811291784 -507.811452779 -507.811452779 Force two-norm initial, final = 0.154307 2.56357e-12 Force max component initial, final = 0.114615 1.4943e-12 Final line search alpha, max atom move = 1 1.4943e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6805 | 1.6805 | 1.6805 | 0.0 | 91.52 Neigh | 0.012431 | 0.012431 | 0.012431 | 0.0 | 0.68 Comm | 0.0356 | 0.0356 | 0.0356 | 0.0 | 1.94 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.05 Other | | 0.1065 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561414 -507.83068 -507.83068 -190.35575 -65.9317 -163.39467 -341.74087 -507.83068 0 1561500 -507.83133 -507.83133 -33.532028 -20.538983 -45.716613 -34.34049 -507.83133 0 1561600 -507.83135 -507.83135 3.0461085 -0.094183491 3.0957558 6.1367533 -507.83135 0 1561700 -507.83135 -507.83135 1.0385314 2.5259979 1.2496788 -0.66008251 -507.83135 0 1561800 -507.83135 -507.83135 0.11709511 0.32446188 0.37064086 -0.34381741 -507.83135 0 1561900 -507.83135 -507.83135 -0.00020220846 0.01415069 -0.010845574 -0.0039117415 -507.83135 0 1562000 -507.83135 -507.83135 -5.3615489e-06 7.0276228e-05 1.4952882e-05 -0.00010131376 -507.83135 0 1562100 -507.83135 -507.83135 -6.2288018e-07 -1.997105e-06 6.7980129e-08 6.0484323e-08 -507.83135 0 1562200 -507.83135 -507.83135 1.0983042e-07 6.102891e-08 1.5667082e-07 1.1179153e-07 -507.83135 0 1562300 -507.83135 -507.83135 1.0256334e-08 1.0545157e-08 1.3020331e-08 7.203516e-09 -507.83135 0 1562400 -507.83135 -507.83135 -1.0361676e-08 -1.6186841e-08 -1.3464612e-08 -1.4335756e-09 -507.83135 0 Loop time of 1.9504 on 1 procs for 986 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 = -507.830681867 -507.831348879 -507.831348879 Force two-norm initial, final = 0.323573 1.8057e-11 Force max component initial, final = 0.269847 1.27797e-11 Final line search alpha, max atom move = 1 1.27797e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7511 | 1.7511 | 1.7511 | 0.0 | 89.78 Neigh | 0.046032 | 0.046032 | 0.046032 | 0.0 | 2.36 Comm | 0.039535 | 0.039535 | 0.039535 | 0.0 | 2.03 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.05 Other | | 0.1125 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562400 -507.87024 -507.87024 -234.25852 17.924518 -230.97963 -489.72044 -507.87024 0 1562500 -507.87155 -507.87155 1.339986 3.2475982 -7.2368198 8.0091796 -507.87155 0 1562600 -507.87156 -507.87156 -2.8520388 -3.5331272 -2.3201019 -2.7028873 -507.87156 0 1562700 -507.87156 -507.87156 -1.3182052 -2.0792273 -1.5236827 -0.35170566 -507.87156 0 1562800 -507.87156 -507.87156 0.056344618 0.31879312 -0.8607214 0.71096213 -507.87156 0 1562900 -507.87156 -507.87156 0.0014978224 0.0026005085 0.03170748 -0.029814521 -507.87156 0 1563000 -507.87156 -507.87156 -0.00022131142 -0.001422101 0.00024216778 0.00051599896 -507.87156 0 1563100 -507.87156 -507.87156 1.9168837e-06 -6.040501e-07 8.826264e-06 -2.4715628e-06 -507.87156 0 1563200 -507.87156 -507.87156 2.2421774e-08 1.0799198e-08 3.0414184e-08 2.6051939e-08 -507.87156 0 1563230 -507.87156 -507.87156 -3.2702672e-08 -1.2917965e-07 1.0171327e-07 -7.0641631e-08 -507.87156 0 Loop time of 1.69359 on 1 procs for 830 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 = -507.870235168 -507.871563464 -507.871563464 Force two-norm initial, final = 0.455518 1.42416e-10 Force max component initial, final = 0.386625 1.01961e-10 Final line search alpha, max atom move = 1 1.01961e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5063 | 1.5063 | 1.5063 | 0.0 | 88.94 Neigh | 0.053065 | 0.053065 | 0.053065 | 0.0 | 3.13 Comm | 0.034992 | 0.034992 | 0.034992 | 0.0 | 2.07 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.05 Other | | 0.09812 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1563230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563230 -507.92764 -507.92764 -242.5678 133.36286 -296.71846 -564.34779 -507.92764 0 1563300 -507.9293 -507.9293 -18.051913 11.212617 -14.261623 -51.106734 -507.9293 0 1563400 -507.92934 -507.92934 1.1263909 1.1274487 2.9940206 -0.74229674 -507.92934 0 1563500 -507.92934 -507.92934 1.2645972 0.77108617 1.9163532 1.106352 -507.92934 0 1563600 -507.92934 -507.92934 -0.21701287 -0.23716634 -0.39737726 -0.016495005 -507.92934 0 1563700 -507.92934 -507.92934 -0.00024889882 0.0019812998 -5.122032e-05 -0.0026767759 -507.92934 0 1563800 -507.92934 -507.92934 -1.5152452e-06 2.7867666e-05 3.1209242e-06 -3.5534326e-05 -507.92934 0 1563900 -507.92934 -507.92934 -1.0010435e-08 9.0640793e-09 2.0027845e-10 -3.9295663e-08 -507.92934 0 1563978 -507.92934 -507.92934 1.2998222e-08 -8.5594454e-09 7.3512877e-09 4.0202823e-08 -507.92934 0 Loop time of 1.5006 on 1 procs for 748 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 = -507.927643946 -507.929340736 -507.929340736 Force two-norm initial, final = 0.544978 3.9813e-11 Force max component initial, final = 0.445438 3.17315e-11 Final line search alpha, max atom move = 1 3.17315e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3126 | 1.3126 | 1.3126 | 0.0 | 87.47 Neigh | 0.072914 | 0.072914 | 0.072914 | 0.0 | 4.86 Comm | 0.031545 | 0.031545 | 0.031545 | 0.0 | 2.10 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.05 Other | | 0.08254 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 1563978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563978 -507.99308 -507.99308 -92.696128 434.89811 -336.95581 -376.03068 -507.99308 0 1564000 -507.99386 -507.99386 10.859736 -0.6484001 28.921754 4.3058554 -507.99386 0 1564100 -507.99393 -507.99393 2.6523639 0.22584475 3.1026199 4.628627 -507.99393 0 1564200 -507.99393 -507.99393 0.25614239 -1.2279472 0.51416102 1.4822134 -507.99393 0 1564300 -507.99393 -507.99393 -0.66231105 -2.3735093 -0.13761945 0.52419557 -507.99393 0 1564400 -507.99393 -507.99393 0.1460846 0.19054884 0.084379482 0.16332548 -507.99393 0 1564500 -507.99393 -507.99393 -0.00022602087 0.00038127967 -0.0002997235 -0.00075961878 -507.99393 0 1564600 -507.99393 -507.99393 5.4810387e-06 -9.7778128e-06 5.490074e-06 2.0730855e-05 -507.99393 0 1564700 -507.99393 -507.99393 1.2929699e-08 8.2237507e-08 -8.0971078e-08 3.7522668e-08 -507.99393 0 1564800 -507.99393 -507.99393 3.6319981e-08 2.1079788e-08 4.0517371e-08 4.7362786e-08 -507.99393 0 1564895 -507.99393 -507.99393 8.2320465e-09 2.6778874e-09 8.6462557e-09 1.3371996e-08 -507.99393 0 Loop time of 1.8091 on 1 procs for 917 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.993079702 -507.993930089 -507.993930089 Force two-norm initial, final = 0.542155 1.28115e-11 Force max component initial, final = 0.343183 1.05526e-11 Final line search alpha, max atom move = 1 1.05526e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6324 | 1.6324 | 1.6324 | 0.0 | 90.23 Neigh | 0.036214 | 0.036214 | 0.036214 | 0.0 | 2.00 Comm | 0.03592 | 0.03592 | 0.03592 | 0.0 | 1.99 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.06 Other | | 0.1033 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564895 -508.05018 -508.05018 14.337041 635.56256 -360.0328 -232.51864 -508.05018 0 1564900 -508.05053 -508.05053 -3.5675033 -12.941443 -7.0145255 9.2534584 -508.05053 0 1565000 -508.0506 -508.0506 1.6940362 -4.9799561 -2.3931113 12.455176 -508.0506 0 1565100 -508.0506 -508.0506 -0.44578425 -0.44474077 -0.90247824 0.0098662644 -508.0506 0 1565200 -508.0506 -508.0506 -0.20070443 0.33740265 -0.22638249 -0.71313347 -508.0506 0 1565300 -508.0506 -508.0506 0.0092031329 0.010546871 0.0080068147 0.0090557129 -508.0506 0 1565400 -508.0506 -508.0506 1.7432504e-07 2.3024598e-07 7.4048469e-08 2.1868068e-07 -508.0506 0 1565500 -508.0506 -508.0506 -2.064646e-09 6.4474417e-10 -3.1515308e-09 -3.6871514e-09 -508.0506 0 1565600 -508.0506 -508.0506 8.3419813e-10 -2.1869227e-09 3.1571801e-09 1.532337e-09 -508.0506 0 1565605 -508.0506 -508.0506 2.8758155e-10 4.7770196e-10 1.3804184e-09 -9.9537574e-10 -508.0506 0 Loop time of 1.42206 on 1 procs for 710 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 = -508.050179186 -508.050601786 -508.050601786 Force two-norm initial, final = 0.610722 1.94097e-12 Force max component initial, final = 0.501479 1.0894e-12 Final line search alpha, max atom move = 1 1.0894e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.287 | 1.287 | 1.287 | 0.0 | 90.51 Neigh | 0.02128 | 0.02128 | 0.02128 | 0.0 | 1.50 Comm | 0.028405 | 0.028405 | 0.028405 | 0.0 | 2.00 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.05 Other | | 0.08443 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 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 : 1565605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565605 -508.091 -508.091 11.909977 656.36247 -370.27324 -250.35929 -508.091 0 1565700 -508.09142 -508.09142 12.352676 19.543181 9.7570092 7.7578379 -508.09142 0 1565800 -508.09143 -508.09143 1.9946695 1.8052147 2.6736022 1.5051917 -508.09143 0 1565900 -508.09143 -508.09143 0.29526003 -0.85091149 0.52275555 1.213936 -508.09143 0 1566000 -508.09143 -508.09143 0.0015835838 -0.0063790756 0.012669458 -0.001539631 -508.09143 0 1566100 -508.09143 -508.09143 -5.0180497e-07 -1.6488053e-06 -1.3032005e-06 1.4465909e-06 -508.09143 0 1566200 -508.09143 -508.09143 1.3416542e-09 7.8614775e-10 5.317128e-09 -2.0783131e-09 -508.09143 0 1566265 -508.09143 -508.09143 -1.6479626e-09 -2.633483e-09 -1.0695943e-08 8.385538e-09 -508.09143 0 Loop time of 1.35211 on 1 procs for 660 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.090995719 -508.091425969 -508.091425969 Force two-norm initial, final = 0.631307 1.13366e-11 Force max component initial, final = 0.517879 8.4408e-12 Final line search alpha, max atom move = 1 8.4408e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1816 | 1.1816 | 1.1816 | 0.0 | 87.39 Neigh | 0.063707 | 0.063707 | 0.063707 | 0.0 | 4.71 Comm | 0.029164 | 0.029164 | 0.029164 | 0.0 | 2.16 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.05 Other | | 0.07675 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 84 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 : 1566265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566265 -508.11352 -508.11352 -9.512106 609.70863 -360.38462 -277.86033 -508.11352 0 1566300 -508.11396 -508.11396 -4.1618718 -2.8506308 -3.6753574 -5.9596271 -508.11396 0 1566400 -508.11398 -508.11398 -0.15147555 -0.070324385 0.091694821 -0.47579709 -508.11398 0 1566500 -508.11398 -508.11398 0.28497482 0.4041001 0.40779372 0.043030629 -508.11398 0 1566600 -508.11398 -508.11398 -0.011835017 -0.16905527 -0.0062419706 0.13979219 -508.11398 0 1566700 -508.11398 -508.11398 -3.1348955e-05 -0.0034576243 -0.00088975255 0.00425333 -508.11398 0 1566800 -508.11398 -508.11398 -9.6857443e-05 0.00072992486 6.7657874e-06 -0.001027263 -508.11398 0 1566900 -508.11398 -508.11398 3.9122017e-06 5.0003009e-06 3.6696877e-06 3.0666164e-06 -508.11398 0 1567000 -508.11398 -508.11398 -2.7025164e-07 -2.6662298e-07 -2.9860963e-07 -2.4552231e-07 -508.11398 0 1567100 -508.11398 -508.11398 -1.344271e-08 -1.2272142e-08 -1.3081077e-08 -1.4974911e-08 -508.11398 0 1567114 -508.11398 -508.11398 -5.0157395e-09 -6.1306537e-09 -5.8298725e-09 -3.0866924e-09 -508.11398 0 Loop time of 1.67177 on 1 procs for 849 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 = -508.113516293 -508.113979834 -508.113979834 Force two-norm initial, final = 0.605066 7.82774e-12 Force max component initial, final = 0.481053 4.83528e-12 Final line search alpha, max atom move = 1 4.83528e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5058 | 1.5058 | 1.5058 | 0.0 | 90.07 Neigh | 0.033095 | 0.033095 | 0.033095 | 0.0 | 1.98 Comm | 0.033893 | 0.033893 | 0.033893 | 0.0 | 2.03 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.05 Other | | 0.09794 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567114 -508.11726 -508.11726 13.155648 560.51087 -327.62319 -193.42074 -508.11726 0 1567200 -508.11751 -508.11751 4.1758567 11.777756 10.6615 -9.9116859 -508.11751 0 1567300 -508.11751 -508.11751 -3.1732416 -3.3391625 -3.1162493 -3.0643129 -508.11751 0 1567400 -508.11752 -508.11752 -0.39632206 -1.9095418 -1.8186606 2.5392363 -508.11752 0 1567500 -508.11752 -508.11752 -0.11969945 -0.85144128 -0.20046998 0.69281292 -508.11752 0 1567600 -508.11752 -508.11752 0.0040676515 0.0048459084 0.0030536949 0.0043033512 -508.11752 0 1567648 -508.11752 -508.11752 0.0014002709 0.0013346564 0.0019431868 0.00092296949 -508.11752 0 Loop time of 1.10669 on 1 procs for 534 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.117256288 -508.11751592 -508.11751592 Force two-norm initial, final = 0.536726 2.03967e-06 Force max component initial, final = 0.442212 1.53331e-06 Final line search alpha, max atom move = 1 1.53331e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93642 | 0.93642 | 0.93642 | 0.0 | 84.61 Neigh | 0.084578 | 0.084578 | 0.084578 | 0.0 | 7.64 Comm | 0.02472 | 0.02472 | 0.02472 | 0.0 | 2.23 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.05 Other | | 0.06032 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37114 ave 37114 max 37114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37114 Ave neighs/atom = 319.948 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567648 -508.10127 -508.10127 80.835964 491.91405 -271.28292 21.876754 -508.10127 0 1567700 -508.10137 -508.10137 0.43507484 1.4219032 4.9820766 -5.0987552 -508.10137 0 1567800 -508.10137 -508.10137 0.5886255 -2.0112498 0.99527272 2.7818536 -508.10137 0 1567900 -508.10137 -508.10137 -0.71569723 -1.138229 -0.5245093 -0.48435338 -508.10137 0 1568000 -508.10137 -508.10137 -0.10896866 -0.22863699 0.34932024 -0.44758924 -508.10137 0 1568100 -508.10137 -508.10137 0.00044003266 0.0023742204 0.0017516629 -0.0028057854 -508.10137 0 1568200 -508.10137 -508.10137 0.0015762504 0.0015871426 0.0016302792 0.0015113293 -508.10137 0 1568300 -508.10137 -508.10137 2.2204531e-05 0.00024692177 -0.00012276815 -5.7540029e-05 -508.10137 0 1568400 -508.10137 -508.10137 -5.5216798e-08 -4.7473726e-07 -7.4067635e-07 1.0497632e-06 -508.10137 0 1568500 -508.10137 -508.10137 3.1462261e-08 3.9226392e-08 1.9486761e-08 3.5673629e-08 -508.10137 0 1568574 -508.10137 -508.10137 -1.0691276e-09 -2.9966801e-09 -2.1230588e-09 1.9123561e-09 -508.10137 0 Loop time of 1.78492 on 1 procs for 926 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.101267213 -508.101368978 -508.101368978 Force two-norm initial, final = 0.444463 4.27161e-12 Force max component initial, final = 0.38808 2.36374e-12 Final line search alpha, max atom move = 1 2.36374e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6379 | 1.6379 | 1.6379 | 0.0 | 91.77 Neigh | 0.005389 | 0.005389 | 0.005389 | 0.0 | 0.30 Comm | 0.034959 | 0.034959 | 0.034959 | 0.0 | 1.96 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.05 Other | | 0.1055 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37126 ave 37126 max 37126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37126 Ave neighs/atom = 320.052 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 : 1568574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568574 -508.06573 -508.06573 151.74343 349.42858 -200.0655 305.86722 -508.06573 0 1568600 -508.06633 -508.06633 -13.299092 0.89166973 2.2647767 -43.053724 -508.06633 0 1568700 -508.06643 -508.06643 -0.46507616 -2.9054367 -1.1734263 2.6836345 -508.06643 0 1568800 -508.06643 -508.06643 -1.9334599 -0.077135243 -3.524198 -2.1990464 -508.06643 0 1568900 -508.06643 -508.06643 -0.021493414 -0.472499 1.1460456 -0.73802683 -508.06643 0 1569000 -508.06643 -508.06643 0.12519128 0.17124064 0.14144141 0.062891775 -508.06643 0 1569100 -508.06643 -508.06643 0.0024178395 0.0064186736 0.00010156493 0.00073328001 -508.06643 0 1569200 -508.06643 -508.06643 0.018562081 0.034235676 0.013805141 0.0076454262 -508.06643 0 1569300 -508.06643 -508.06643 0.00021757681 0.00019425205 0.00024485269 0.00021362569 -508.06643 0 1569400 -508.06643 -508.06643 -6.3525159e-08 -3.6383902e-08 -4.05718e-08 -1.1361978e-07 -508.06643 0 1569500 -508.06643 -508.06643 -4.0648567e-10 3.0995305e-09 -1.2359124e-09 -3.0830751e-09 -508.06643 0 1569521 -508.06643 -508.06643 -9.1778714e-10 -2.4784188e-10 4.903139e-09 -7.4086586e-09 -508.06643 0 Loop time of 1.8785 on 1 procs for 947 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.065728984 -508.066434332 -508.066434332 Force two-norm initial, final = 0.413288 7.18877e-12 Force max component initial, final = 0.275686 5.84527e-12 Final line search alpha, max atom move = 1 5.84527e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6825 | 1.6825 | 1.6825 | 0.0 | 89.56 Neigh | 0.047305 | 0.047305 | 0.047305 | 0.0 | 2.52 Comm | 0.038232 | 0.038232 | 0.038232 | 0.0 | 2.04 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.05 Other | | 0.1093 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37126 ave 37126 max 37126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37126 Ave neighs/atom = 320.052 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 : 1569521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569521 -508.01372 -508.01372 175.64683 144.70393 -157.79924 540.03581 -508.01372 0 1569600 -508.01548 -508.01548 2.1365302 -19.942753 19.082753 7.2695905 -508.01548 0 1569700 -508.01548 -508.01548 -0.27739142 0.15707873 -1.3752161 0.38596308 -508.01548 0 1569800 -508.01548 -508.01548 -1.0522168 -0.41929798 -1.6542136 -1.0831388 -508.01548 0 1569900 -508.01548 -508.01548 0.27143788 2.3638352 -1.7930286 0.24350697 -508.01548 0 1570000 -508.01548 -508.01548 0.047364573 0.02378533 0.069978908 0.048329479 -508.01548 0 1570100 -508.01548 -508.01548 2.78118e-05 -0.00021400958 -0.00019706408 0.00049450906 -508.01548 0 1570200 -508.01548 -508.01548 8.1564713e-07 6.9348175e-06 -1.643481e-05 1.1946934e-05 -508.01548 0 1570300 -508.01548 -508.01548 1.4657795e-08 4.4341767e-08 -2.9260089e-08 2.8891707e-08 -508.01548 0 1570400 -508.01548 -508.01548 -5.9685966e-10 5.7011112e-09 1.2579511e-09 -8.7496412e-09 -508.01548 0 1570443 -508.01548 -508.01548 -5.2170228e-09 2.9397738e-10 -6.5656595e-09 -9.3793863e-09 -508.01548 0 Loop time of 1.86337 on 1 procs for 922 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 = -508.013723547 -508.015482717 -508.015482717 Force two-norm initial, final = 0.489558 9.61607e-12 Force max component initial, final = 0.426139 7.40096e-12 Final line search alpha, max atom move = 1 7.40096e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6692 | 1.6692 | 1.6692 | 0.0 | 89.58 Neigh | 0.045337 | 0.045337 | 0.045337 | 0.0 | 2.43 Comm | 0.038192 | 0.038192 | 0.038192 | 0.0 | 2.05 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.05 Other | | 0.1094 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37138 ave 37138 max 37138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37138 Ave neighs/atom = 320.155 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 : 1570443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570443 -507.94794 -507.94794 140.10735 -84.751756 -155.70049 660.7743 -507.94794 0 1570500 -507.95015 -507.95015 33.017284 72.432255 2.8181999 23.801398 -507.95015 0 1570600 -507.95022 -507.95022 -1.8569461 -1.1428521 -2.5485057 -1.8794807 -507.95022 0 1570700 -507.95022 -507.95022 0.10022835 0.087663911 -0.0021668216 0.21518795 -507.95022 0 1570800 -507.95022 -507.95022 7.1401001e-05 -0.0015389325 0.0071582444 -0.0054051089 -507.95022 0 1570900 -507.95022 -507.95022 -1.367654e-05 1.9900138e-06 -1.8014685e-05 -2.5004949e-05 -507.95022 0 1571000 -507.95022 -507.95022 5.5601951e-09 -4.2184489e-09 8.5863899e-09 1.2312644e-08 -507.95022 0 1571085 -507.95022 -507.95022 2.7993772e-10 -1.9434144e-10 -1.7165401e-10 1.2058086e-09 -507.95022 0 Loop time of 1.32065 on 1 procs for 642 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 = -507.947940849 -507.950221863 -507.950221863 Force two-norm initial, final = 0.575248 1.91629e-12 Force max component initial, final = 0.521532 9.51623e-13 Final line search alpha, max atom move = 1 9.51623e-13 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1698 | 1.1698 | 1.1698 | 0.0 | 88.57 Neigh | 0.048838 | 0.048838 | 0.048838 | 0.0 | 3.70 Comm | 0.027129 | 0.027129 | 0.027129 | 0.0 | 2.05 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.05 Other | | 0.07415 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37158 ave 37158 max 37158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37158 Ave neighs/atom = 320.328 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 : 1571085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571085 -507.86825 -507.86825 85.372729 -278.47929 -152.01271 686.61019 -507.86825 0 1571100 -507.87011 -507.87011 2.0427345 -14.394412 -1.2991863 21.821802 -507.87011 0 1571200 -507.87045 -507.87045 0.10261976 3.0198799 -3.7021424 0.99012178 -507.87045 0 1571300 -507.87045 -507.87045 2.1542531 2.6959144 0.31281733 3.4540276 -507.87045 0 1571400 -507.87045 -507.87045 0.37377458 1.2109996 1.326527 -1.4162028 -507.87045 0 1571500 -507.87045 -507.87045 0.14633721 0.024492034 0.18654901 0.22797059 -507.87045 0 1571600 -507.87045 -507.87045 0.10607714 0.27126061 0.040165964 0.0068048399 -507.87045 0 1571700 -507.87045 -507.87045 0.0063769963 -0.021766732 0.011682003 0.029215718 -507.87045 0 1571800 -507.87045 -507.87045 0.010104195 0.0095393775 0.0087455642 0.012027643 -507.87045 0 1571900 -507.87045 -507.87045 -2.3926624e-06 -3.395659e-06 -1.6995887e-06 -2.0827395e-06 -507.87045 0 1571911 -507.87045 -507.87045 -6.8253723e-08 -1.4832383e-07 -2.2963138e-07 1.7319404e-07 -507.87045 0 Loop time of 1.63954 on 1 procs for 826 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 = -507.868247642 -507.870452765 -507.870452765 Force two-norm initial, final = 0.629277 3.69524e-09 Force max component initial, final = 0.542041 1.01122e-09 Final line search alpha, max atom move = 1 1.01122e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4664 | 1.4664 | 1.4664 | 0.0 | 89.44 Neigh | 0.042865 | 0.042865 | 0.042865 | 0.0 | 2.61 Comm | 0.03348 | 0.03348 | 0.03348 | 0.0 | 2.04 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.05 Other | | 0.09575 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37154 ave 37154 max 37154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37154 Ave neighs/atom = 320.293 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 : 1571911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571911 -507.77431 -507.77431 49.487468 -407.13377 -135.37366 690.96983 -507.77431 0 1572000 -507.77643 -507.77643 -2.7982513 3.7301788 -4.6041309 -7.5208017 -507.77643 0 1572100 -507.77643 -507.77643 -0.41228447 -4.4540271 2.3799532 0.83722051 -507.77643 0 1572200 -507.77643 -507.77643 -0.46687601 -1.470169 -1.147332 1.216873 -507.77643 0 1572300 -507.77643 -507.77643 0.0062253761 -0.0059215005 0.10540134 -0.080803706 -507.77643 0 1572400 -507.77643 -507.77643 0.00086147227 -0.0002371353 0.0013432559 0.0014782962 -507.77643 0 1572500 -507.77643 -507.77643 6.1450538e-06 4.0672126e-06 6.2043025e-05 -4.7675077e-05 -507.77643 0 1572600 -507.77643 -507.77643 -2.1105665e-06 -4.1425103e-06 -1.1283666e-06 -1.0608225e-06 -507.77643 0 1572700 -507.77643 -507.77643 5.6182783e-08 3.7384286e-08 4.5934598e-08 8.5229466e-08 -507.77643 0 1572792 -507.77643 -507.77643 2.7577939e-09 1.2822335e-08 1.715717e-09 -6.2646705e-09 -507.77643 0 Loop time of 1.6869 on 1 procs for 881 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 = -507.77431173 -507.77643351 -507.77643351 Force two-norm initial, final = 0.67147 1.18669e-11 Force max component initial, final = 0.545576 1.01277e-11 Final line search alpha, max atom move = 1 1.01277e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5205 | 1.5205 | 1.5205 | 0.0 | 90.14 Neigh | 0.033516 | 0.033516 | 0.033516 | 0.0 | 1.99 Comm | 0.033834 | 0.033834 | 0.033834 | 0.0 | 2.01 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.05 Other | | 0.09788 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572792 -507.66941 -507.66941 53.300364 -488.42034 -111.51384 759.83528 -507.66941 0 1572800 -507.67142 -507.67142 -441.84776 -625.36048 -686.49374 -13.689053 -507.67142 0 1572900 -507.67206 -507.67206 3.4243404 -5.2047946 2.1365754 13.34124 -507.67206 0 1573000 -507.67207 -507.67207 7.9667807 8.0885606 10.683208 5.1285735 -507.67207 0 1573100 -507.67207 -507.67207 -1.7227527 -3.6197115 -2.2111392 0.66259255 -507.67207 0 1573200 -507.67207 -507.67207 0.030450574 0.14901693 -0.76229237 0.70462716 -507.67207 0 1573300 -507.67207 -507.67207 0.23910765 0.43872482 0.2506491 0.027949037 -507.67207 0 1573400 -507.67207 -507.67207 -0.0090214665 -0.015378315 -0.0045054391 -0.007180645 -507.67207 0 1573500 -507.67207 -507.67207 6.0534395e-07 0.0039321326 -0.0032823215 -0.00064799515 -507.67207 0 1573600 -507.67207 -507.67207 6.9928055e-08 -3.6970929e-07 1.5383131e-06 -9.5881964e-07 -507.67207 0 1573700 -507.67207 -507.67207 -2.4999266e-09 1.6664844e-10 -7.7185124e-09 5.2084107e-11 -507.67207 0 1573729 -507.67207 -507.67207 3.1957256e-09 1.0864579e-08 6.1175031e-10 -1.8891527e-09 -507.67207 0 Loop time of 1.81692 on 1 procs for 937 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 = -507.66941174 -507.672070565 -507.672070565 Force two-norm initial, final = 0.750439 1.00409e-11 Force max component initial, final = 0.600039 8.58312e-12 Final line search alpha, max atom move = 1 8.58312e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.631 | 1.631 | 1.631 | 0.0 | 89.77 Neigh | 0.044049 | 0.044049 | 0.044049 | 0.0 | 2.42 Comm | 0.036661 | 0.036661 | 0.036661 | 0.0 | 2.02 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.05 Other | | 0.1041 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573729 -507.56282 -507.56282 103.67644 -499.13969 -84.747788 894.91678 -507.56282 0 1573800 -507.56672 -507.56672 1.1092215 16.086458 4.9845205 -17.743314 -507.56672 0 1573900 -507.56676 -507.56676 -2.7836452 -5.3250936 -4.506777 1.4809351 -507.56676 0 1574000 -507.56676 -507.56676 -0.47619418 -1.0559047 1.8157442 -2.188422 -507.56676 0 1574100 -507.56676 -507.56676 -0.46976054 3.5286486 0.1439713 -5.0819015 -507.56676 0 1574200 -507.56676 -507.56676 -0.19384617 -0.51162209 -0.2116836 0.14176719 -507.56676 0 1574300 -507.56676 -507.56676 0.081098165 0.08391991 0.10435629 0.055018297 -507.56676 0 1574400 -507.56676 -507.56676 -0.017004418 -0.0099639633 -0.018832744 -0.022216546 -507.56676 0 1574500 -507.56676 -507.56676 -0.00036403915 -0.00045932736 -0.00038072643 -0.00025206365 -507.56676 0 1574600 -507.56676 -507.56676 1.8744445e-07 3.528864e-07 3.1962277e-07 -1.1017583e-07 -507.56676 0 1574663 -507.56676 -507.56676 -8.3658851e-09 -1.4884019e-08 3.7705732e-09 -1.398421e-08 -507.56676 0 Loop time of 1.89128 on 1 procs for 934 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 = -507.562819596 -507.566763027 -507.566763027 Force two-norm initial, final = 0.852041 1.70771e-11 Force max component initial, final = 0.706845 1.17617e-11 Final line search alpha, max atom move = 1 1.17617e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6844 | 1.6844 | 1.6844 | 0.0 | 89.06 Neigh | 0.056745 | 0.056745 | 0.056745 | 0.0 | 3.00 Comm | 0.038969 | 0.038969 | 0.038969 | 0.0 | 2.06 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.05 Other | | 0.11 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 1574663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574663 -507.46492 -507.46492 52.603095 -563.04074 -107.87649 828.72651 -507.46492 0 1574700 -507.46829 -507.46829 16.544227 15.283064 7.3763867 26.97323 -507.46829 0 1574800 -507.46853 -507.46853 0.92768211 -0.98517245 -0.73771307 4.5059319 -507.46853 0 1574900 -507.46853 -507.46853 2.2852119 1.7272589 5.0850264 0.043350482 -507.46853 0 1575000 -507.46853 -507.46853 0.421645 2.0412395 -0.369508 -0.40679654 -507.46853 0 1575100 -507.46853 -507.46853 -0.00044040879 -0.0035889804 0.0006177606 0.0016499935 -507.46853 0 1575200 -507.46853 -507.46853 6.3292744e-05 6.1039305e-05 4.0441597e-05 8.839733e-05 -507.46853 0 1575300 -507.46853 -507.46853 -1.7750567e-08 -3.6205158e-08 -3.0859121e-08 1.3812577e-08 -507.46853 0 1575400 -507.46853 -507.46853 -5.0464812e-09 -5.2818204e-09 3.0314923e-09 -1.2889116e-08 -507.46853 0 1575408 -507.46853 -507.46853 1.482332e-08 1.4705948e-08 7.738711e-09 2.2025301e-08 -507.46853 0 Loop time of 1.49005 on 1 procs for 745 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.464921475 -507.46853111 -507.46853111 Force two-norm initial, final = 0.834759 2.30278e-11 Force max component initial, final = 0.654753 1.73998e-11 Final line search alpha, max atom move = 1 1.73998e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3295 | 1.3295 | 1.3295 | 0.0 | 89.23 Neigh | 0.041609 | 0.041609 | 0.041609 | 0.0 | 2.79 Comm | 0.030921 | 0.030921 | 0.030921 | 0.0 | 2.08 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.05 Other | | 0.08706 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 1575408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575408 -507.37636 -507.37636 -38.887614 -610.20309 -148.8591 642.39935 -507.37636 0 1575500 -507.37876 -507.37876 -79.624139 -111.28951 -41.546603 -86.036308 -507.37876 0 1575600 -507.37877 -507.37877 -0.5921292 -1.1226748 -1.4872637 0.83355082 -507.37877 0 1575700 -507.37877 -507.37877 -0.50989461 -0.85587817 -0.48158135 -0.1922243 -507.37877 0 1575800 -507.37877 -507.37877 -0.053425157 -0.047102526 -0.069548406 -0.043624541 -507.37877 0 1575900 -507.37877 -507.37877 -2.862606e-05 0.00039158055 -0.0015481746 0.0010707158 -507.37877 0 1576000 -507.37877 -507.37877 -2.0098904e-07 4.962942e-06 1.4405867e-07 -5.7099678e-06 -507.37877 0 1576100 -507.37877 -507.37877 6.370624e-08 4.5133458e-08 6.8377475e-08 7.7607788e-08 -507.37877 0 1576143 -507.37877 -507.37877 -4.1181706e-09 -6.0024194e-09 -5.0973287e-09 -1.2547638e-09 -507.37877 0 Loop time of 1.51708 on 1 procs for 735 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.376356405 -507.378774125 -507.378774125 Force two-norm initial, final = 0.740523 7.24847e-12 Force max component initial, final = 0.507672 4.74528e-12 Final line search alpha, max atom move = 1 4.74528e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3425 | 1.3425 | 1.3425 | 0.0 | 88.50 Neigh | 0.051699 | 0.051699 | 0.051699 | 0.0 | 3.41 Comm | 0.032071 | 0.032071 | 0.032071 | 0.0 | 2.11 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.05 Other | | 0.08979 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 1576143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576143 -507.2978 -507.2978 -78.543743 -559.34361 -172.45621 496.16859 -507.2978 0 1576200 -507.29935 -507.29935 13.3332 23.959704 8.562034 7.4778609 -507.29935 0 1576300 -507.29937 -507.29937 -0.77407815 -0.26373146 -1.2022311 -0.8562719 -507.29937 0 1576400 -507.29937 -507.29937 -0.47454765 -0.25451 -0.2012164 -0.96791655 -507.29937 0 1576500 -507.29937 -507.29937 -0.0051218855 0.031501942 -0.1490284 0.1021608 -507.29937 0 1576600 -507.29937 -507.29937 0.0042818949 -0.0036255353 0.02279527 -0.0063240504 -507.29937 0 1576700 -507.29937 -507.29937 5.8534633e-05 7.4695356e-05 -0.00025065 0.00035155854 -507.29937 0 1576800 -507.29937 -507.29937 5.6361298e-06 1.1100007e-05 -4.4643251e-06 1.0272708e-05 -507.29937 0 1576900 -507.29937 -507.29937 -8.655329e-08 8.4232444e-07 -1.3575091e-06 2.5552481e-07 -507.29937 0 1577000 -507.29937 -507.29937 1.8262178e-08 2.1639185e-08 2.1306744e-08 1.1840605e-08 -507.29937 0 1577100 -507.29937 -507.29937 1.268607e-08 8.5764102e-09 4.2101569e-09 2.5271642e-08 -507.29937 0 1577127 -507.29937 -507.29937 -1.4332754e-09 -6.177968e-09 5.036412e-10 1.3745005e-09 -507.29937 0 Loop time of 1.87509 on 1 procs for 984 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.297799747 -507.299371204 -507.299371204 Force two-norm initial, final = 0.630437 5.84622e-12 Force max component initial, final = 0.442111 4.8845e-12 Final line search alpha, max atom move = 1 4.8845e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6947 | 1.6947 | 1.6947 | 0.0 | 90.38 Neigh | 0.033447 | 0.033447 | 0.033447 | 0.0 | 1.78 Comm | 0.03767 | 0.03767 | 0.03767 | 0.0 | 2.01 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.05 Other | | 0.1081 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 1577127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577127 -507.23239 -507.23239 -67.448897 -425.64688 -169.10063 392.40081 -507.23239 0 1577200 -507.23337 -507.23337 3.4066196 6.8103971 2.35814 1.0513219 -507.23337 0 1577300 -507.23338 -507.23338 -2.361919 -2.6433581 -2.0132362 -2.4291629 -507.23338 0 1577400 -507.23338 -507.23338 -0.002770987 -0.01055612 -0.014716454 0.016959612 -507.23338 0 1577500 -507.23338 -507.23338 -3.1335693e-05 -0.016707645 0.019067787 -0.0024541491 -507.23338 0 1577600 -507.23338 -507.23338 5.5879638e-08 3.3409137e-06 -4.109919e-06 9.3664417e-07 -507.23338 0 1577700 -507.23338 -507.23338 -3.1005711e-09 -1.5970013e-08 -6.2668619e-10 7.2949857e-09 -507.23338 0 1577741 -507.23338 -507.23338 6.1073472e-09 4.438559e-09 3.122382e-09 1.0761101e-08 -507.23338 0 Loop time of 1.19022 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.232390603 -507.23338436 -507.23338436 Force two-norm initial, final = 0.496039 1.35662e-11 Force max component initial, final = 0.336477 8.50609e-12 Final line search alpha, max atom move = 1 8.50609e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0628 | 1.0628 | 1.0628 | 0.0 | 89.29 Neigh | 0.034131 | 0.034131 | 0.034131 | 0.0 | 2.87 Comm | 0.024408 | 0.024408 | 0.024408 | 0.0 | 2.05 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.06 Other | | 0.06813 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1577741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577741 -507.18316 -507.18316 -21.495387 -239.603 -140.36381 315.48065 -507.18316 0 1577800 -507.18373 -507.18373 8.7658202 37.85921 -3.5455849 -8.0161648 -507.18373 0 1577900 -507.18375 -507.18375 -0.081499404 -0.28056835 -0.24020994 0.27628008 -507.18375 0 1578000 -507.18375 -507.18375 0.0022185344 0.0094547201 0.0012860327 -0.0040851495 -507.18375 0 1578100 -507.18375 -507.18375 2.6793696e-07 3.9779489e-05 -4.1059087e-05 2.0834089e-06 -507.18375 0 1578200 -507.18375 -507.18375 -1.7245219e-08 -2.5890209e-08 -1.2939066e-08 -1.2906381e-08 -507.18375 0 1578300 -507.18375 -507.18375 -7.3694145e-10 1.7623935e-09 -3.073383e-09 -8.9983483e-10 -507.18375 0 1578353 -507.18375 -507.18375 -7.1536847e-09 -2.5960605e-09 -5.5723581e-09 -1.3292635e-08 -507.18375 0 Loop time of 1.20657 on 1 procs for 612 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 = -507.18316179 -507.183751702 -507.183751702 Force two-norm initial, final = 0.348038 1.18112e-11 Force max component initial, final = 0.249416 1.05087e-11 Final line search alpha, max atom move = 1 1.05087e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0849 | 1.0849 | 1.0849 | 0.0 | 89.92 Neigh | 0.025129 | 0.025129 | 0.025129 | 0.0 | 2.08 Comm | 0.024675 | 0.024675 | 0.024675 | 0.0 | 2.05 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.05 Other | | 0.07105 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578353 -507.15195 -507.15195 22.658984 -73.147321 -94.899002 236.02327 -507.15195 0 1578400 -507.15222 -507.15222 3.903669 19.697648 -17.877278 9.8906377 -507.15222 0 1578500 -507.15223 -507.15223 -0.30358928 -0.55660391 -0.33839904 -0.015764885 -507.15223 0 1578600 -507.15223 -507.15223 -0.30637257 -0.66494207 0.54201321 -0.79618883 -507.15223 0 1578700 -507.15223 -507.15223 -0.061867153 -0.21684333 0.0072867034 0.023955164 -507.15223 0 1578800 -507.15223 -507.15223 -0.0010963123 0.018317272 -0.01745615 -0.004150059 -507.15223 0 1578900 -507.15223 -507.15223 -0.00052435375 -0.000535821 -0.00041931127 -0.00061792896 -507.15223 0 1579000 -507.15223 -507.15223 -5.1837823e-06 -2.1428261e-05 2.072913e-07 5.6696226e-06 -507.15223 0 1579100 -507.15223 -507.15223 -5.0870513e-09 1.37789e-08 1.5882554e-08 -4.4922608e-08 -507.15223 0 1579200 -507.15223 -507.15223 -1.1156213e-08 -3.2175289e-08 9.8420393e-09 -1.113539e-08 -507.15223 0 1579211 -507.15223 -507.15223 -1.4196657e-09 -3.8412721e-10 -7.7427287e-09 3.8678588e-09 -507.15223 0 Loop time of 1.67928 on 1 procs for 858 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 = -507.151952094 -507.152231658 -507.152231658 Force two-norm initial, final = 0.220089 7.02278e-12 Force max component initial, final = 0.186619 6.12269e-12 Final line search alpha, max atom move = 1 6.12269e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.516 | 1.516 | 1.516 | 0.0 | 90.28 Neigh | 0.028943 | 0.028943 | 0.028943 | 0.0 | 1.72 Comm | 0.03403 | 0.03403 | 0.03403 | 0.0 | 2.03 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.06 Other | | 0.09911 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579211 -507.13859 -507.13859 32.558867 8.608954 -41.005415 130.07306 -507.13859 0 1579300 -507.13865 -507.13865 1.1561676 -0.69204533 -2.9303064 7.0908544 -507.13865 0 1579400 -507.13865 -507.13865 0.061585296 0.035305884 -0.28651676 0.43596676 -507.13865 0 1579500 -507.13865 -507.13865 -0.073511659 -0.54114323 -0.014610854 0.33521911 -507.13865 0 1579600 -507.13865 -507.13865 -0.006838649 0.0052908093 -0.0011005144 -0.024706242 -507.13865 0 1579700 -507.13865 -507.13865 9.6035468e-07 -2.3623964e-05 -4.016863e-06 3.0521891e-05 -507.13865 0 1579800 -507.13865 -507.13865 -1.5654974e-06 -3.0031152e-06 -5.9346889e-07 -1.0999083e-06 -507.13865 0 1579900 -507.13865 -507.13865 -1.4437138e-09 -4.737116e-09 -7.723766e-09 8.1297405e-09 -507.13865 0 1579948 -507.13865 -507.13865 -5.440829e-09 -1.1206677e-08 -6.1636213e-10 -4.4994478e-09 -507.13865 0 Loop time of 1.46057 on 1 procs for 737 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.138587465 -507.13864881 -507.13864881 Force two-norm initial, final = 0.111717 1.04313e-11 Force max component initial, final = 0.102857 8.86224e-12 Final line search alpha, max atom move = 1 8.86224e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3232 | 1.3232 | 1.3232 | 0.0 | 90.60 Neigh | 0.018697 | 0.018697 | 0.018697 | 0.0 | 1.28 Comm | 0.029278 | 0.029278 | 0.029278 | 0.0 | 2.00 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.05 Other | | 0.08843 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579948 -507.14261 -507.14261 37.649986 83.724581 15.008714 14.216662 -507.14261 0 1580000 -507.14262 -507.14262 -0.87204062 -0.70136026 -2.7156122 0.80085057 -507.14262 0 1580100 -507.14262 -507.14262 -0.11925435 0.052297688 0.81422796 -1.2242887 -507.14262 0 1580200 -507.14262 -507.14262 0.54954784 -0.24380706 0.63007113 1.2623795 -507.14262 0 1580300 -507.14262 -507.14262 0.010542182 0.042298114 -0.085087916 0.074416347 -507.14262 0 1580400 -507.14262 -507.14262 -6.6140284e-05 0.001425364 -0.0003611102 -0.0012626747 -507.14262 0 1580500 -507.14262 -507.14262 8.876714e-07 8.2716582e-06 -7.8511457e-06 2.2425018e-06 -507.14262 0 1580600 -507.14262 -507.14262 -9.4622441e-09 -1.0763701e-08 -3.988056e-09 -1.3634975e-08 -507.14262 0 1580690 -507.14262 -507.14262 1.4907539e-09 -2.2861925e-09 1.4645762e-09 5.2938778e-09 -507.14262 0 Loop time of 1.41897 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 = -507.142606504 -507.142621047 -507.142621047 Force two-norm initial, final = 0.0708077 4.96163e-12 Force max component initial, final = 0.0662107 4.18655e-12 Final line search alpha, max atom move = 1 4.18655e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2996 | 1.2996 | 1.2996 | 0.0 | 91.59 Neigh | 0.0046892 | 0.0046892 | 0.0046892 | 0.0 | 0.33 Comm | 0.028173 | 0.028173 | 0.028173 | 0.0 | 1.99 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.05 Other | | 0.08556 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580690 -507.16565 -507.16565 30.881966 147.09883 65.762496 -120.21542 -507.16565 0 1580700 -507.1658 -507.1658 27.998183 36.484426 43.136295 4.373827 -507.1658 0 1580800 -507.16582 -507.16582 0.35502923 0.44574663 0.85403726 -0.2346962 -507.16582 0 1580900 -507.16582 -507.16582 0.40221411 -0.045634672 1.2226889 0.029588054 -507.16582 0 1581000 -507.16582 -507.16582 0.21926624 0.53589507 -0.024954246 0.1468579 -507.16582 0 1581100 -507.16582 -507.16582 0.0014209982 0.0074192095 -0.00099420963 -0.0021620054 -507.16582 0 1581200 -507.16582 -507.16582 0.00067165273 0.00077927228 0.00069612489 0.00053956101 -507.16582 0 1581300 -507.16582 -507.16582 2.2520493e-05 1.9880099e-05 2.2896923e-05 2.4784456e-05 -507.16582 0 1581400 -507.16582 -507.16582 -1.9778996e-07 -5.2831725e-08 -1.1957428e-07 -4.2096388e-07 -507.16582 0 1581500 -507.16582 -507.16582 -4.8851547e-09 -3.0783862e-09 9.5095789e-09 -2.1086657e-08 -507.16582 0 1581520 -507.16582 -507.16582 7.9194395e-09 1.1690021e-08 1.8039564e-09 1.0264342e-08 -507.16582 0 Loop time of 1.58211 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.165649398 -507.165818727 -507.165818727 Force two-norm initial, final = 0.169311 1.24707e-11 Force max component initial, final = 0.11633 9.24408e-12 Final line search alpha, max atom move = 1 9.24408e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4322 | 1.4322 | 1.4322 | 0.0 | 90.53 Neigh | 0.023874 | 0.023874 | 0.023874 | 0.0 | 1.51 Comm | 0.0319 | 0.0319 | 0.0319 | 0.0 | 2.02 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.06 Other | | 0.09303 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581520 -507.20927 -507.20927 43.891822 273.81891 105.44173 -247.58517 -507.20927 0 1581600 -507.20977 -507.20977 3.4779182 -0.42351515 1.8181596 9.03911 -507.20977 0 1581700 -507.20977 -507.20977 0.81690025 0.29136906 2.1529784 0.0063533028 -507.20977 0 1581800 -507.20977 -507.20977 0.43894377 -0.12414982 0.56506041 0.87592072 -507.20977 0 1581900 -507.20977 -507.20977 0.050627017 0.079531065 0.1295131 -0.057163112 -507.20977 0 1582000 -507.20977 -507.20977 0.00023778607 0.0001824892 0.00025352603 0.00027734299 -507.20977 0 1582034 -507.20977 -507.20977 8.6377836e-05 2.2341203e-05 0.00013574528 0.00010104702 -507.20977 0 Loop time of 0.983216 on 1 procs for 514 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.209269442 -507.209771471 -507.209771471 Force two-norm initial, final = 0.318229 1.3574e-07 Force max component initial, final = 0.216532 1.07337e-07 Final line search alpha, max atom move = 1 1.07337e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88069 | 0.88069 | 0.88069 | 0.0 | 89.57 Neigh | 0.023749 | 0.023749 | 0.023749 | 0.0 | 2.42 Comm | 0.020393 | 0.020393 | 0.020393 | 0.0 | 2.07 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.05 Other | | 0.05774 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1582034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582034 -507.27281 -507.27281 63.834619 427.89712 128.74099 -365.13426 -507.27281 0 1582100 -507.27376 -507.27376 4.2564374 6.1457423 16.600806 -9.977236 -507.27376 0 1582200 -507.27378 -507.27378 -1.6315155 3.0273129 -3.0082568 -4.9136027 -507.27378 0 1582300 -507.27378 -507.27378 -0.16333199 -0.25584316 -0.15360372 -0.080549086 -507.27378 0 1582400 -507.27378 -507.27378 -0.0062196869 -0.15230223 0.13393683 -0.00029366566 -507.27378 0 1582500 -507.27378 -507.27378 0.0011329654 0.001101975 0.00079408951 0.0015028317 -507.27378 0 1582600 -507.27378 -507.27378 6.8058083e-08 2.8690654e-08 1.0186733e-06 -8.4318968e-07 -507.27378 0 1582700 -507.27378 -507.27378 -5.9004481e-09 -2.4456843e-09 -5.4408062e-09 -9.8148539e-09 -507.27378 0 1582782 -507.27378 -507.27378 -1.8873301e-09 3.9989376e-09 -2.1122278e-10 -9.449705e-09 -507.27378 0 Loop time of 1.47014 on 1 procs for 748 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 = -507.272807334 -507.273777113 -507.273777113 Force two-norm initial, final = 0.474373 8.39191e-12 Force max component initial, final = 0.338341 7.47241e-12 Final line search alpha, max atom move = 1 7.47241e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3188 | 1.3188 | 1.3188 | 0.0 | 89.71 Neigh | 0.03155 | 0.03155 | 0.03155 | 0.0 | 2.15 Comm | 0.030594 | 0.030594 | 0.030594 | 0.0 | 2.08 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.05 Other | | 0.08823 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 45 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 : 1582782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582782 -507.35386 -507.35386 61.712855 544.31851 130.07067 -489.25061 -507.35386 0 1582800 -507.35526 -507.35526 -15.531392 -7.5110298 -15.19687 -23.886277 -507.35526 0 1582900 -507.35546 -507.35546 -0.85816506 7.0638703 -3.3819534 -6.2564121 -507.35546 0 1583000 -507.35546 -507.35546 -0.14763621 0.15049944 -0.62894939 0.035541322 -507.35546 0 1583100 -507.35546 -507.35546 -0.0028898972 0.01234355 -0.0089100631 -0.012103178 -507.35546 0 1583200 -507.35546 -507.35546 1.6187535e-06 3.1302995e-06 8.4436993e-07 8.8159118e-07 -507.35546 0 1583269 -507.35546 -507.35546 -3.1001372e-07 -2.981599e-07 -2.9662124e-07 -3.3526002e-07 -507.35546 0 Loop time of 0.952525 on 1 procs for 487 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 = -507.353860627 -507.355460244 -507.355460244 Force two-norm initial, final = 0.610281 5.07347e-10 Force max component initial, final = 0.430342 2.65082e-10 Final line search alpha, max atom move = 1 2.65082e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84702 | 0.84702 | 0.84702 | 0.0 | 88.92 Neigh | 0.028865 | 0.028865 | 0.028865 | 0.0 | 3.03 Comm | 0.02003 | 0.02003 | 0.02003 | 0.0 | 2.10 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.05 Other | | 0.05603 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583269 -507.4494 -507.4494 23.764545 594.45087 112.83851 -635.99574 -507.4494 0 1583300 -507.45171 -507.45171 23.302097 29.60258 45.866561 -5.5628517 -507.45171 0 1583400 -507.45186 -507.45186 0.47114423 -0.81918297 -0.27776115 2.5103768 -507.45186 0 1583500 -507.45186 -507.45186 2.0626944 -1.8708736 2.6244229 5.4345339 -507.45186 0 1583600 -507.45186 -507.45186 1.2742338 1.6516235 1.0700595 1.1010184 -507.45186 0 1583700 -507.45186 -507.45186 0.20394659 0.31076267 0.25903359 0.042043501 -507.45186 0 1583800 -507.45186 -507.45186 0.045168883 -0.044590682 0.11466847 0.065428859 -507.45186 0 1583900 -507.45186 -507.45186 0.02720771 0.033198802 -0.0070842123 0.055508541 -507.45186 0 1584000 -507.45186 -507.45186 1.9325818e-05 -0.00011286083 1.8554224e-05 0.00015228406 -507.45186 0 1584100 -507.45186 -507.45186 1.1174481e-07 1.1422029e-07 1.1647999e-07 1.0453416e-07 -507.45186 0 1584152 -507.45186 -507.45186 -5.7684271e-09 -6.1112465e-09 -6.966227e-09 -4.2278077e-09 -507.45186 0 Loop time of 1.71038 on 1 procs for 883 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 = -507.449402043 -507.451862937 -507.451862937 Force two-norm initial, final = 0.722365 1.01863e-11 Force max component initial, final = 0.502742 5.50594e-12 Final line search alpha, max atom move = 1 5.50594e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.519 | 1.519 | 1.519 | 0.0 | 88.81 Neigh | 0.052035 | 0.052035 | 0.052035 | 0.0 | 3.04 Comm | 0.036845 | 0.036845 | 0.036845 | 0.0 | 2.15 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.05 Other | | 0.1014 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6289 ave 6289 max 6289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 1584152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584152 -507.5574 -507.5574 -58.47238 561.18979 88.724233 -825.33117 -507.5574 0 1584200 -507.56082 -507.56082 23.228122 35.369128 -22.513995 56.829231 -507.56082 0 1584300 -507.56109 -507.56109 5.3224109 8.3171771 -2.9698937 10.619949 -507.56109 0 1584400 -507.56109 -507.56109 0.99696987 2.4499894 -0.92389085 1.4648111 -507.56109 0 1584500 -507.5611 -507.5611 -1.2688421 -1.30565 -0.55718628 -1.9436901 -507.5611 0 1584600 -507.5611 -507.5611 0.072420185 0.097944939 0.15501651 -0.03570089 -507.5611 0 1584700 -507.5611 -507.5611 0.0062998585 -0.0060728887 -0.0006510713 0.025623535 -507.5611 0 1584800 -507.5611 -507.5611 0.008015668 0.043626341 0.020092898 -0.039672235 -507.5611 0 1584900 -507.5611 -507.5611 5.2524851e-06 -0.00014235563 -0.00022842476 0.00038653785 -507.5611 0 1585000 -507.5611 -507.5611 3.559948e-08 4.3530661e-08 3.5853366e-08 2.7414414e-08 -507.5611 0 1585100 -507.5611 -507.5611 -1.4711194e-08 -4.7834803e-09 -2.5381692e-08 -1.3968411e-08 -507.5611 0 1585105 -507.5611 -507.5611 1.2341656e-08 -2.0275963e-09 5.4886874e-09 3.3563876e-08 -507.5611 0 Loop time of 2.02017 on 1 procs for 953 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 = -507.557395822 -507.561096692 -507.561096692 Force two-norm initial, final = 0.82722 3.34839e-11 Force max component initial, final = 0.652272 2.65286e-11 Final line search alpha, max atom move = 1 2.65286e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8213 | 1.8213 | 1.8213 | 0.0 | 90.16 Neigh | 0.043752 | 0.043752 | 0.043752 | 0.0 | 2.17 Comm | 0.039647 | 0.039647 | 0.039647 | 0.0 | 1.96 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.05 Other | | 0.1142 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 1585105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585105 -507.67773 -507.67773 -148.28391 476.5928 66.373901 -987.81843 -507.67773 0 1585200 -507.68211 -507.68211 36.483147 7.6854181 25.941798 75.822224 -507.68211 0 1585300 -507.6822 -507.6822 0.4681226 0.90714561 1.210806 -0.71358385 -507.6822 0 1585400 -507.6822 -507.6822 -1.3508793 -2.8040384 -0.60294105 -0.64565849 -507.6822 0 1585500 -507.6822 -507.6822 -0.043198355 -0.084457126 -0.035588606 -0.0095493332 -507.6822 0 1585600 -507.6822 -507.6822 -1.4526718e-06 4.2368027e-05 4.4008059e-05 -9.0734101e-05 -507.6822 0 1585700 -507.6822 -507.6822 -5.7283665e-08 5.2768491e-07 -5.4201228e-07 -1.5752363e-07 -507.6822 0 1585800 -507.6822 -507.6822 4.8527511e-08 1.1919815e-07 -1.9873179e-08 4.6257566e-08 -507.6822 0 1585824 -507.6822 -507.6822 2.8147879e-09 2.5342628e-09 4.902279e-09 1.0078218e-09 -507.6822 0 Loop time of 1.41627 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 = -507.677729632 -507.682203592 -507.682203592 Force two-norm initial, final = 0.907472 8.30834e-12 Force max component initial, final = 0.780461 3.87224e-12 Final line search alpha, max atom move = 1 3.87224e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2217 | 1.2217 | 1.2217 | 0.0 | 86.26 Neigh | 0.082129 | 0.082129 | 0.082129 | 0.0 | 5.80 Comm | 0.031406 | 0.031406 | 0.031406 | 0.0 | 2.22 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.05 Other | | 0.08018 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37154 ave 37154 max 37154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37154 Ave neighs/atom = 320.293 Neighbor list builds = 114 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585824 -507.80404 -507.80404 -94.360418 492.99399 97.456824 -873.53207 -507.80404 0 1585900 -507.80701 -507.80701 17.870882 -50.159954 -2.8198387 106.59244 -507.80701 0 1586000 -507.8071 -507.8071 0.12219264 -1.5407269 13.717127 -11.809823 -507.8071 0 1586100 -507.8071 -507.8071 -0.82943493 2.0862429 -1.356013 -3.2185348 -507.8071 0 1586200 -507.8071 -507.8071 3.3973582 6.4385973 1.0834752 2.6700021 -507.8071 0 1586300 -507.8071 -507.8071 0.39100609 0.18121287 1.4371566 -0.44535122 -507.8071 0 1586400 -507.8071 -507.8071 0.018691804 0.051517965 -0.0016874459 0.0062448938 -507.8071 0 1586500 -507.8071 -507.8071 0.00047107305 -3.2230209e-05 0.00025353798 0.0011919114 -507.8071 0 1586600 -507.8071 -507.8071 5.9833474e-07 8.072688e-07 5.3563373e-07 4.5210169e-07 -507.8071 0 1586700 -507.8071 -507.8071 1.3202469e-09 6.5367131e-09 -1.0233423e-09 -1.5526301e-09 -507.8071 0 Loop time of 1.70165 on 1 procs for 876 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.8040432 -507.807103983 -507.807103983 Force two-norm initial, final = 0.827598 6.03736e-12 Force max component initial, final = 0.689945 5.16084e-12 Final line search alpha, max atom move = 1 5.16084e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4776 | 1.4776 | 1.4776 | 0.0 | 86.83 Neigh | 0.087667 | 0.087667 | 0.087667 | 0.0 | 5.15 Comm | 0.037559 | 0.037559 | 0.037559 | 0.0 | 2.21 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.05 Other | | 0.09778 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6263 ave 6263 max 6263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 1586700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586700 -507.92267 -507.92267 -63.468516 444.97093 130.63716 -766.01364 -507.92267 0 1586800 -507.92485 -507.92485 -48.666244 -70.122406 -51.88049 -23.995836 -507.92485 0 1586900 -507.92491 -507.92491 5.0544177 1.4818851 -4.0054275 17.686795 -507.92491 0 1587000 -507.92492 -507.92492 3.2080586 4.7754993 6.3850584 -1.5363819 -507.92492 0 1587100 -507.92492 -507.92492 0.46152885 0.10109458 0.62870011 0.65479186 -507.92492 0 1587200 -507.92492 -507.92492 0.029247733 0.020778703 0.030672649 0.036291846 -507.92492 0 1587300 -507.92492 -507.92492 8.4668555e-05 0.00033910285 -4.982356e-05 -3.527363e-05 -507.92492 0 1587400 -507.92492 -507.92492 1.1964973e-06 1.1854916e-06 -8.0389873e-07 3.2078991e-06 -507.92492 0 1587500 -507.92492 -507.92492 -7.4790082e-10 8.7304639e-09 -1.0003518e-08 -9.7064842e-10 -507.92492 0 1587563 -507.92492 -507.92492 1.8198699e-09 2.988304e-09 1.800549e-09 6.7075672e-10 -507.92492 0 Loop time of 1.82295 on 1 procs for 863 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.92266946 -507.92491643 -507.92491643 Force two-norm initial, final = 0.733639 4.01817e-12 Force max component initial, final = 0.604905 2.35902e-12 Final line search alpha, max atom move = 1 2.35902e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4909 | 1.4909 | 1.4909 | 0.0 | 81.78 Neigh | 0.18465 | 0.18465 | 0.18465 | 0.0 | 10.13 Comm | 0.044666 | 0.044666 | 0.044666 | 0.0 | 2.45 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.05 Other | | 0.1017 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 Neighbor list builds = 260 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587563 -508.02795 -508.02795 -110.012 299.25739 150.6306 -779.924 -508.02795 0 1587600 -508.03008 -508.03008 -14.518262 -38.221434 -11.093851 5.7605002 -508.03008 0 1587700 -508.03023 -508.03023 2.1237108 -6.0944988 1.9071181 10.558513 -508.03023 0 1587800 -508.03023 -508.03023 1.5441795 5.1452485 1.0212115 -1.5339214 -508.03023 0 1587900 -508.03023 -508.03023 -2.2428762 -0.70832037 -2.6900049 -3.3303032 -508.03023 0 1588000 -508.03023 -508.03023 -0.0087873482 -0.34308628 0.12443245 0.19229178 -508.03023 0 1588100 -508.03023 -508.03023 0.00013343374 0.000523925 -0.0038139566 0.0036903329 -508.03023 0 1588156 -508.03023 -508.03023 7.6247672e-05 0.0007019491 1.4429385e-05 -0.00048763547 -508.03023 0 Loop time of 1.19565 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 = -508.027945228 -508.030233813 -508.030233813 Force two-norm initial, final = 0.69757 6.77845e-07 Force max component initial, final = 0.615806 5.54071e-07 Final line search alpha, max atom move = 1 5.54071e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0367 | 1.0367 | 1.0367 | 0.0 | 86.71 Neigh | 0.061172 | 0.061172 | 0.061172 | 0.0 | 5.12 Comm | 0.026677 | 0.026677 | 0.026677 | 0.0 | 2.23 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.05 Other | | 0.07033 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588156 -508.11899 -508.11899 -200.3019 62.127118 155.8949 -818.92772 -508.11899 0 1588200 -508.12126 -508.12126 -116.14489 -207.08863 -93.087079 -48.258949 -508.12126 0 1588300 -508.12144 -508.12144 11.305994 4.3835456 -12.231727 41.766162 -508.12144 0 1588400 -508.12147 -508.12147 4.5055583 3.4078549 1.579981 8.5288389 -508.12147 0 1588500 -508.12147 -508.12147 -1.1251754 -0.39690155 0.73871207 -3.7173366 -508.12147 0 1588600 -508.12147 -508.12147 -0.97023117 -0.23133861 -1.7684359 -0.91091901 -508.12147 0 1588700 -508.12147 -508.12147 0.3891906 0.20101733 0.60010382 0.36645064 -508.12147 0 1588800 -508.12147 -508.12147 0.031808214 0.400776 -0.15242846 -0.1529229 -508.12147 0 1588900 -508.12147 -508.12147 -0.12145073 -0.18601804 -0.072919831 -0.10541431 -508.12147 0 1589000 -508.12147 -508.12147 -1.0326535e-05 -4.7588653e-05 7.8701699e-05 -6.2092652e-05 -508.12147 0 1589100 -508.12147 -508.12147 9.6294857e-07 1.2343932e-06 1.1322402e-06 5.2221233e-07 -508.12147 0 1589200 -508.12147 -508.12147 -1.607265e-08 9.3561099e-08 -2.0254759e-08 -1.2152429e-07 -508.12147 0 1589223 -508.12147 -508.12147 1.0016283e-08 1.3214092e-08 6.1067796e-09 1.0727978e-08 -508.12147 0 Loop time of 2.26415 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.118989026 -508.121471043 -508.121471043 Force two-norm initial, final = 0.688669 2.92719e-11 Force max component initial, final = 0.646501 1.0429e-11 Final line search alpha, max atom move = 1 1.0429e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8339 | 1.8339 | 1.8339 | 0.0 | 81.00 Neigh | 0.24876 | 0.24876 | 0.24876 | 0.0 | 10.99 Comm | 0.055946 | 0.055946 | 0.055946 | 0.0 | 2.47 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.05 Other | | 0.1242 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 338 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589223 -508.19537 -508.19537 -279.51185 -217.04444 150.39192 -771.88302 -508.19537 0 1589300 -508.19749 -508.19749 -6.1369497 1.9932021 -16.508562 -3.8954893 -508.19749 0 1589400 -508.19751 -508.19751 -0.018405644 -0.48061527 2.1690921 -1.7436938 -508.19751 0 1589500 -508.19751 -508.19751 0.68339163 1.3237579 0.80888309 -0.08246613 -508.19751 0 1589600 -508.19751 -508.19751 -0.0057032474 0.2311257 -0.2097052 -0.03853025 -508.19751 0 1589700 -508.19751 -508.19751 0.0009289091 -0.00093168302 0.0058390262 -0.0021206159 -508.19751 0 1589800 -508.19751 -508.19751 8.6176132e-07 -1.0312862e-06 3.778047e-06 -1.6147692e-07 -508.19751 0 1589900 -508.19751 -508.19751 -1.8261465e-07 6.0674018e-07 -7.4532937e-07 -4.0925476e-07 -508.19751 0 1590000 -508.19751 -508.19751 5.0567339e-08 9.0253533e-08 3.0751695e-08 3.069679e-08 -508.19751 0 1590057 -508.19751 -508.19751 1.8719253e-09 4.5361852e-09 -4.461613e-10 1.525752e-09 -508.19751 0 Loop time of 1.56189 on 1 procs for 834 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.195368645 -508.197513447 -508.197513447 Force two-norm initial, final = 0.668851 4.75307e-12 Force max component initial, final = 0.609234 3.57965e-12 Final line search alpha, max atom move = 1 3.57965e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3969 | 1.3969 | 1.3969 | 0.0 | 89.44 Neigh | 0.038064 | 0.038064 | 0.038064 | 0.0 | 2.44 Comm | 0.033094 | 0.033094 | 0.033094 | 0.0 | 2.12 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.06 Other | | 0.09279 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6281 ave 6281 max 6281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 55 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 : 1590057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590057 -508.25397 -508.25397 -271.37424 -440.34719 180.44929 -554.22484 -508.25397 0 1590100 -508.255 -508.255 -9.5745636 -22.848115 12.097549 -17.973125 -508.255 0 1590200 -508.25503 -508.25503 9.9233631 0.056449411 13.862855 15.850784 -508.25503 0 1590300 -508.25503 -508.25503 3.250072 2.3775131 3.1390211 4.2336819 -508.25503 0 1590400 -508.25503 -508.25503 1.9758065 2.1969425 2.2847233 1.4457538 -508.25503 0 1590500 -508.25503 -508.25503 -0.0018238671 -0.013687458 0.0072882321 0.00092762491 -508.25503 0 1590600 -508.25503 -508.25503 -2.5144202e-05 2.4260205e-05 -3.1357305e-05 -6.8335505e-05 -508.25503 0 1590700 -508.25503 -508.25503 -1.8178142e-06 3.4814606e-07 -3.6012938e-06 -2.2002948e-06 -508.25503 0 1590800 -508.25503 -508.25503 6.2997486e-08 1.2415533e-07 -4.8081846e-08 1.1291898e-07 -508.25503 0 1590900 -508.25503 -508.25503 1.4069836e-08 1.9137395e-08 1.2450933e-08 1.0621181e-08 -508.25503 0 1590949 -508.25503 -508.25503 1.5141057e-08 9.3827249e-09 1.5913273e-08 2.0127174e-08 -508.25503 0 Loop time of 1.70636 on 1 procs for 892 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.253966002 -508.255033354 -508.255033354 Force two-norm initial, final = 0.590333 2.36754e-11 Force max component initial, final = 0.437336 1.58819e-11 Final line search alpha, max atom move = 1 1.58819e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5026 | 1.5026 | 1.5026 | 0.0 | 88.06 Neigh | 0.06499 | 0.06499 | 0.06499 | 0.0 | 3.81 Comm | 0.037051 | 0.037051 | 0.037051 | 0.0 | 2.17 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.05 Other | | 0.1007 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37190 ave 37190 max 37190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37190 Ave neighs/atom = 320.603 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 : 1590949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590949 -508.28886 -508.28886 -156.20969 -551.25415 261.72745 -179.10235 -508.28886 0 1591000 -508.28905 -508.28905 7.7923787 4.7756025 10.284733 8.3168008 -508.28905 0 1591100 -508.28905 -508.28905 1.0008809 -4.603642 3.0672257 4.539059 -508.28905 0 1591200 -508.28905 -508.28905 0.40604207 -0.51908825 1.5907157 0.14649875 -508.28905 0 1591300 -508.28905 -508.28905 0.15304288 0.18104045 0.12661307 0.15147511 -508.28905 0 1591400 -508.28905 -508.28905 -0.0043960165 -0.01102076 -0.013024258 0.010856968 -508.28905 0 1591500 -508.28905 -508.28905 0.0014944567 0.0011317211 0.0019859472 0.0013657018 -508.28905 0 1591600 -508.28905 -508.28905 -3.0221706e-06 -7.6718652e-07 -3.7877782e-06 -4.511547e-06 -508.28905 0 1591700 -508.28905 -508.28905 -1.3484522e-08 1.9622495e-08 -5.2796771e-08 -7.2792909e-09 -508.28905 0 1591749 -508.28905 -508.28905 5.6768931e-09 -5.3949506e-10 1.2612554e-08 4.9576206e-09 -508.28905 0 Loop time of 1.51701 on 1 procs for 800 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.28886073 -508.28905173 -508.28905173 Force two-norm initial, final = 0.503608 1.32595e-11 Force max component initial, final = 0.434907 9.94786e-12 Final line search alpha, max atom move = 1 9.94786e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3791 | 1.3791 | 1.3791 | 0.0 | 90.91 Neigh | 0.012244 | 0.012244 | 0.012244 | 0.0 | 0.81 Comm | 0.031097 | 0.031097 | 0.031097 | 0.0 | 2.05 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.06 Other | | 0.09346 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 18 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591749 -508.2966 -508.2966 -19.013262 -559.40682 332.17245 170.19459 -508.2966 0 1591800 -508.29682 -508.29682 -1.6672121 -0.5171789 -1.0699741 -3.4144833 -508.29682 0 1591900 -508.29682 -508.29682 -0.016379769 0.019609019 0.0039751365 -0.072723463 -508.29682 0 1592000 -508.29682 -508.29682 0.044822313 0.040323411 0.029492423 0.064651106 -508.29682 0 1592100 -508.29682 -508.29682 -0.00041016862 -0.00053406203 -0.00032830545 -0.00036813838 -508.29682 0 1592200 -508.29682 -508.29682 1.4496381e-06 1.4185453e-06 1.7075673e-06 1.2228018e-06 -508.29682 0 1592291 -508.29682 -508.29682 -1.200032e-09 -3.021046e-09 2.6572903e-09 -3.2363402e-09 -508.29682 0 Loop time of 1.04791 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.29660169 -508.296823959 -508.296823959 Force two-norm initial, final = 0.53317 4.49712e-12 Force max component initial, final = 0.441297 2.55285e-12 Final line search alpha, max atom move = 1 2.55285e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94717 | 0.94717 | 0.94717 | 0.0 | 90.39 Neigh | 0.013815 | 0.013815 | 0.013815 | 0.0 | 1.32 Comm | 0.021603 | 0.021603 | 0.021603 | 0.0 | 2.06 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.06 Other | | 0.06463 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6271 ave 6271 max 6271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 Neighbor list builds = 19 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 : 1592291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592291 -508.27779 -508.27779 65.329062 -539.58552 365.68905 369.88366 -508.27779 0 1592300 -508.27821 -508.27821 -68.894135 -36.585021 -197.2196 27.122214 -508.27821 0 1592400 -508.27828 -508.27828 -1.6355888 -3.7656003 -0.73613501 -0.40503093 -508.27828 0 1592500 -508.27829 -508.27829 -0.076648482 -0.64781689 -0.038728257 0.4565997 -508.27829 0 1592600 -508.27829 -508.27829 0.21069689 0.47593579 0.27628022 -0.12012533 -508.27829 0 1592700 -508.27829 -508.27829 0.0022133542 0.00031265547 0.0039792219 0.0023481852 -508.27829 0 1592800 -508.27829 -508.27829 1.4141862e-05 1.4727599e-05 9.1170966e-06 1.8580891e-05 -508.27829 0 1592900 -508.27829 -508.27829 5.9946716e-08 -3.5510398e-07 9.833537e-07 -4.4840958e-07 -508.27829 0 1593000 -508.27829 -508.27829 -9.8408811e-10 3.9401028e-09 9.2747353e-09 -1.6167102e-08 -508.27829 0 1593080 -508.27829 -508.27829 1.9542985e-08 -4.1759731e-09 3.3128217e-08 2.967671e-08 -508.27829 0 Loop time of 1.51437 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 = -508.2777867 -508.278285289 -508.278285289 Force two-norm initial, final = 0.598331 3.57602e-11 Force max component initial, final = 0.425659 2.61296e-11 Final line search alpha, max atom move = 1 2.61296e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3742 | 1.3742 | 1.3742 | 0.0 | 90.74 Neigh | 0.0159 | 0.0159 | 0.0159 | 0.0 | 1.05 Comm | 0.031056 | 0.031056 | 0.031056 | 0.0 | 2.05 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.06 Other | | 0.09217 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 Neighbor list builds = 22 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 : 1593080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593080 -508.34291 -508.34291 -164.55704 -73.741052 27.501566 -447.43162 -508.34291 0 1593100 -508.34333 -508.34333 32.602027 70.214441 -11.939608 39.531249 -508.34333 0 1593200 -508.34337 -508.34337 -2.7893437 0.14801059 -1.827667 -6.6883747 -508.34337 0 1593300 -508.34337 -508.34337 0.011244142 0.85342508 -2.5204579 1.7007653 -508.34337 0 1593400 -508.34337 -508.34337 0.26383032 0.69941818 1.0457665 -0.95369372 -508.34337 0 1593500 -508.34337 -508.34337 -0.00061785063 -0.0040532614 -0.014678635 0.016878344 -508.34337 0 1593600 -508.34337 -508.34337 -0.00053642384 -0.00032541494 -0.0007982278 -0.00048562879 -508.34337 0 1593700 -508.34337 -508.34337 -2.6344712e-06 -9.6902902e-06 9.5289486e-06 -7.7420719e-06 -508.34337 0 1593800 -508.34337 -508.34337 -6.2802764e-09 -1.7014308e-07 9.22799e-08 5.9022353e-08 -508.34337 0 1593897 -508.34337 -508.34337 1.1771697e-08 1.5823054e-08 5.734163e-09 1.3757875e-08 -508.34337 0 Loop time of 1.56519 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.34291191 -508.34337402 -508.34337402 Force two-norm initial, final = 0.369573 1.96006e-11 Force max component initial, final = 0.352976 1.24816e-11 Final line search alpha, max atom move = 1 1.24816e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.418 | 1.418 | 1.418 | 0.0 | 90.59 Neigh | 0.021705 | 0.021705 | 0.021705 | 0.0 | 1.39 Comm | 0.031624 | 0.031624 | 0.031624 | 0.0 | 2.02 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.06 Other | | 0.09281 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593897 -508.30105 -508.30105 125.33147 -503.78265 444.45192 435.32514 -508.30105 0 1593900 -508.30119 -508.30119 27.339329 -65.699122 -93.757072 241.47418 -508.30119 0 1594000 -508.30161 -508.30161 -5.5522145 -7.645783 -5.0231925 -3.987668 -508.30161 0 1594100 -508.30161 -508.30161 2.3151147 5.1789212 1.5436787 0.22274413 -508.30161 0 1594200 -508.30161 -508.30161 -0.431321 0.82854284 -0.81113713 -1.3113687 -508.30161 0 1594300 -508.30161 -508.30161 0.012018831 0.046028507 -0.055212923 0.04524091 -508.30161 0 1594400 -508.30161 -508.30161 0.00024029852 0.00018050183 0.00025232335 0.0002880704 -508.30161 0 1594500 -508.30161 -508.30161 9.757501e-06 7.3385222e-06 1.595258e-05 5.9814012e-06 -508.30161 0 1594600 -508.30161 -508.30161 2.50191e-09 -7.2914924e-09 1.6772148e-08 -1.9749259e-09 -508.30161 0 1594689 -508.30161 -508.30161 1.757586e-10 -6.1332284e-09 4.9923954e-09 1.6681088e-09 -508.30161 0 Loop time of 1.46875 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.301047126 -508.301613243 -508.301613243 Force two-norm initial, final = 0.63897 7.63572e-12 Force max component initial, final = 0.397395 4.83968e-12 Final line search alpha, max atom move = 1 4.83968e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3396 | 1.3396 | 1.3396 | 0.0 | 91.21 Neigh | 0.012034 | 0.012034 | 0.012034 | 0.0 | 0.82 Comm | 0.029306 | 0.029306 | 0.029306 | 0.0 | 2.00 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.06 Other | | 0.0868 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 Neighbor list builds = 17 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 : 1594689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594689 -508.2345 -508.2345 127.676 -487.92995 423.28776 447.6702 -508.2345 0 1594700 -508.23496 -508.23496 35.959078 58.850946 8.5999051 40.426384 -508.23496 0 1594800 -508.23505 -508.23505 0.12616601 -1.0908958 -0.98204642 2.4514403 -508.23505 0 1594900 -508.23505 -508.23505 -0.17018948 1.7429297 0.9959056 -3.2494037 -508.23505 0 1595000 -508.23505 -508.23505 -0.84932209 -0.61022007 -0.80216941 -1.1355768 -508.23505 0 1595100 -508.23505 -508.23505 0.0063523845 0.036339632 0.0055576025 -0.022840081 -508.23505 0 1595200 -508.23505 -508.23505 1.6068411e-06 4.4821583e-05 2.7292829e-05 -6.7293889e-05 -508.23505 0 1595300 -508.23505 -508.23505 -4.8172107e-06 -1.1477334e-05 1.2578287e-05 -1.5552585e-05 -508.23505 0 1595392 -508.23505 -508.23505 -1.482365e-08 4.02613e-08 1.1015837e-08 -9.5748088e-08 -508.23505 0 Loop time of 1.32654 on 1 procs for 703 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.234496908 -508.235049859 -508.235049859 Force two-norm initial, final = 0.627259 1.07721e-10 Force max component initial, final = 0.384916 7.55286e-11 Final line search alpha, max atom move = 1 7.55286e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1958 | 1.1958 | 1.1958 | 0.0 | 90.15 Neigh | 0.024416 | 0.024416 | 0.024416 | 0.0 | 1.84 Comm | 0.027603 | 0.027603 | 0.027603 | 0.0 | 2.08 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.06 Other | | 0.07782 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37450 ave 37450 max 37450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37450 Ave neighs/atom = 322.845 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 : 1595392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595392 -508.1501 -508.1501 185.77341 -372.49152 387.25739 542.55437 -508.1501 0 1595400 -508.15071 -508.15071 107.87787 182.01892 44.339095 97.275592 -508.15071 0 1595500 -508.15094 -508.15094 -0.67346794 -1.5759761 -1.2834343 0.83900663 -508.15094 0 1595600 -508.15094 -508.15094 -0.011020281 -2.6020908 -0.5975208 3.1665508 -508.15094 0 1595700 -508.15094 -508.15094 -0.072651943 -0.08051342 -0.095732135 -0.041710273 -508.15094 0 1595800 -508.15094 -508.15094 -6.0101115e-05 -0.00014351008 -0.00036018485 0.00032339159 -508.15094 0 1595900 -508.15094 -508.15094 1.6057629e-08 3.4604244e-08 3.5006063e-09 1.0068038e-08 -508.15094 0 1595956 -508.15094 -508.15094 1.4897935e-09 6.6835783e-09 -1.4540092e-09 -7.6018856e-10 -508.15094 0 Loop time of 1.14133 on 1 procs for 564 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.150098229 -508.150937303 -508.150937303 Force two-norm initial, final = 0.614701 6.7962e-12 Force max component initial, final = 0.428039 5.27459e-12 Final line search alpha, max atom move = 1 5.27459e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0052 | 1.0052 | 1.0052 | 0.0 | 88.07 Neigh | 0.044419 | 0.044419 | 0.044419 | 0.0 | 3.89 Comm | 0.024282 | 0.024282 | 0.024282 | 0.0 | 2.13 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.05 Other | | 0.06669 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 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 : 1595956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595956 -508.06245 -508.06245 318.20997 -119.12492 341.68685 732.06798 -508.06245 0 1596000 -508.06409 -508.06409 -3.6003582 -8.6912751 5.8527942 -7.9625936 -508.06409 0 1596100 -508.06416 -508.06416 -0.13335215 0.052012699 -0.13743928 -0.31462988 -508.06416 0 1596200 -508.06416 -508.06416 -1.5069876 0.76531535 -3.001864 -2.2844142 -508.06416 0 1596300 -508.06416 -508.06416 -0.03905531 -0.30158805 0.13368283 0.050739283 -508.06416 0 1596400 -508.06416 -508.06416 0.0027682001 0.015884665 0.010063052 -0.017643117 -508.06416 0 1596500 -508.06416 -508.06416 -2.9905803e-05 0.00021220948 -0.00023964309 -6.2283793e-05 -508.06416 0 1596600 -508.06416 -508.06416 -3.8689401e-06 -5.1876355e-07 1.2441712e-06 -1.2332228e-05 -508.06416 0 1596660 -508.06416 -508.06416 -9.9039399e-08 8.7352916e-07 -4.0075199e-07 -7.6989537e-07 -508.06416 0 Loop time of 1.36941 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.062452771 -508.064162439 -508.064162439 Force two-norm initial, final = 0.668346 1.0935e-09 Force max component initial, final = 0.577621 6.89445e-10 Final line search alpha, max atom move = 1 6.89445e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2098 | 1.2098 | 1.2098 | 0.0 | 88.35 Neigh | 0.050456 | 0.050456 | 0.050456 | 0.0 | 3.68 Comm | 0.028682 | 0.028682 | 0.028682 | 0.0 | 2.09 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.06 Other | | 0.07954 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127 ave 6127 max 6127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596660 -507.98763 -507.98763 333.33826 10.384302 275.70492 713.92556 -507.98763 0 1596700 -507.98926 -507.98926 11.159408 21.192883 -2.1343511 14.419694 -507.98926 0 1596800 -507.98934 -507.98934 0.099779608 0.26729274 0.19217813 -0.16013204 -507.98934 0 1596900 -507.98934 -507.98934 0.082349552 0.062015884 0.014284109 0.17074866 -507.98934 0 1597000 -507.98934 -507.98934 -0.023717458 -0.035400672 -0.038627109 0.0028754079 -507.98934 0 1597100 -507.98934 -507.98934 0.016749891 0.014133934 0.017036574 0.019079166 -507.98934 0 1597200 -507.98934 -507.98934 0.00032741299 0.00039223497 0.00032052013 0.00026948385 -507.98934 0 1597300 -507.98934 -507.98934 3.6875997e-07 3.2033481e-07 4.0802968e-07 3.7791542e-07 -507.98934 0 1597400 -507.98934 -507.98934 9.8255012e-08 1.3385833e-07 1.113845e-07 4.9522201e-08 -507.98934 0 1597500 -507.98934 -507.98934 2.0356774e-09 1.8362068e-09 6.4293478e-09 -2.1585224e-09 -507.98934 0 1597503 -507.98934 -507.98934 1.8502529e-09 2.3606458e-09 9.1325163e-10 2.2768612e-09 -507.98934 0 Loop time of 1.63355 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.987631427 -507.989344694 -507.989344694 Force two-norm initial, final = 0.629241 3.27233e-12 Force max component initial, final = 0.563434 1.86351e-12 Final line search alpha, max atom move = 1 1.86351e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4712 | 1.4712 | 1.4712 | 0.0 | 90.06 Neigh | 0.031105 | 0.031105 | 0.031105 | 0.0 | 1.90 Comm | 0.033364 | 0.033364 | 0.033364 | 0.0 | 2.04 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.05 Other | | 0.09679 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597503 -507.93074 -507.93074 247.66483 18.960149 198.73913 525.29522 -507.93074 0 1597600 -507.93168 -507.93168 -5.9763008 -22.854515 -6.3653039 11.290917 -507.93168 0 1597700 -507.93169 -507.93169 1.0291203 1.7505213 1.2159898 0.12084969 -507.93169 0 1597800 -507.93169 -507.93169 -0.4680635 -0.010029685 0.089038334 -1.4831992 -507.93169 0 1597900 -507.93169 -507.93169 -0.074540366 -0.053854883 0.24055483 -0.41032105 -507.93169 0 1598000 -507.93169 -507.93169 -0.27940496 -0.22862846 -0.43780856 -0.17177785 -507.93169 0 1598100 -507.93169 -507.93169 0.010480627 0.039775419 -0.011671675 0.0033381371 -507.93169 0 1598200 -507.93169 -507.93169 0.014087564 0.011633846 0.015939942 0.014688905 -507.93169 0 1598300 -507.93169 -507.93169 1.3049305e-06 -4.8379969e-05 3.7423421e-05 1.487134e-05 -507.93169 0 1598400 -507.93169 -507.93169 -5.4084112e-08 -2.1762301e-07 -4.8973479e-08 1.0434415e-07 -507.93169 0 1598404 -507.93169 -507.93169 -8.707557e-09 -3.3465563e-07 1.3382961e-07 1.7470335e-07 -507.93169 0 Loop time of 1.76882 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.930741858 -507.931687256 -507.931687256 Force two-norm initial, final = 0.461689 3.17823e-10 Force max component initial, final = 0.414669 2.64228e-10 Final line search alpha, max atom move = 1 2.64228e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5887 | 1.5887 | 1.5887 | 0.0 | 89.82 Neigh | 0.038303 | 0.038303 | 0.038303 | 0.0 | 2.17 Comm | 0.036644 | 0.036644 | 0.036644 | 0.0 | 2.07 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.05 Other | | 0.104 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 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 : 1598404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598404 -507.89234 -507.89234 130.69986 -16.474472 110.87845 297.6956 -507.89234 0 1598500 -507.89264 -507.89264 -1.8615391 0.12622716 -6.0074681 0.29662354 -507.89264 0 1598600 -507.89264 -507.89264 0.5053749 0.0094962414 1.1639356 0.34269285 -507.89264 0 1598700 -507.89264 -507.89264 0.21977882 0.053370892 0.35882916 0.24713641 -507.89264 0 1598800 -507.89264 -507.89264 0.00086087204 0.0036472156 0.0004854017 -0.0015500012 -507.89264 0 1598900 -507.89264 -507.89264 7.3462119e-05 -0.00035820672 0.00022717612 0.00035141695 -507.89264 0 1599000 -507.89264 -507.89264 1.2175539e-07 1.1113109e-07 1.1531898e-07 1.3881611e-07 -507.89264 0 Loop time of 1.11041 on 1 procs for 596 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.892339337 -507.892643416 -507.892643416 Force two-norm initial, final = 0.260693 2.21091e-10 Force max component initial, final = 0.235048 1.09605e-10 Final line search alpha, max atom move = 1 1.09605e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0028 | 1.0028 | 1.0028 | 0.0 | 90.31 Neigh | 0.021772 | 0.021772 | 0.021772 | 0.0 | 1.96 Comm | 0.022185 | 0.022185 | 0.022185 | 0.0 | 2.00 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.05 Other | | 0.06299 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37418 ave 37418 max 37418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37418 Ave neighs/atom = 322.569 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599000 -507.87211 -507.87211 5.3671993 -53.861012 8.2485571 61.714053 -507.87211 0 1599100 -507.87213 -507.87213 -1.4989267 -4.0014578 -2.6858824 2.1905602 -507.87213 0 1599200 -507.87213 -507.87213 -1.554645 -1.3079802 -3.7811939 0.42523898 -507.87213 0 1599300 -507.87213 -507.87213 -0.10954169 0.058256725 -0.21995175 -0.16693005 -507.87213 0 1599400 -507.87213 -507.87213 -0.0014902677 0.01008543 -0.015747886 0.0011916536 -507.87213 0 1599500 -507.87213 -507.87213 -8.8588373e-09 -2.4382653e-07 -6.8616842e-08 2.8586686e-07 -507.87213 0 1599600 -507.87213 -507.87213 1.7764715e-08 2.0611086e-08 -1.6866166e-08 4.9549226e-08 -507.87213 0 1599700 -507.87213 -507.87213 2.3680839e-08 1.427124e-08 2.3777169e-08 3.2994108e-08 -507.87213 0 1599707 -507.87213 -507.87213 5.5040059e-10 -1.2658442e-10 1.0826669e-09 6.9511932e-10 -507.87213 0 Loop time of 1.32483 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.872111656 -507.872134259 -507.872134259 Force two-norm initial, final = 0.0673978 1.9597e-12 Force max component initial, final = 0.0487324 8.54929e-13 Final line search alpha, max atom move = 1 8.54929e-13 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2112 | 1.2112 | 1.2112 | 0.0 | 91.42 Neigh | 0.0090716 | 0.0090716 | 0.0090716 | 0.0 | 0.68 Comm | 0.02588 | 0.02588 | 0.02588 | 0.0 | 1.95 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.06 Other | | 0.07778 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599707 -507.8707 -507.8707 -108.03482 -72.734045 -93.363335 -158.00709 -507.8707 0 1599800 -507.87087 -507.87087 -0.31453143 -0.79908441 0.98188854 -1.1263984 -507.87087 0 1599900 -507.87087 -507.87087 0.20342845 0.26755056 0.12983382 0.21290099 -507.87087 0 1600000 -507.87087 -507.87087 -0.00048661167 -0.00079208395 -0.00059603977 -7.1711299e-05 -507.87087 0 1600100 -507.87087 -507.87087 -1.4896236e-07 6.2163965e-06 -3.7520255e-06 -2.9112581e-06 -507.87087 0 1600200 -507.87087 -507.87087 -2.438783e-08 -2.4099603e-08 -1.6762604e-08 -3.2301284e-08 -507.87087 0 1600235 -507.87087 -507.87087 -1.1959983e-08 -2.4823125e-08 -6.5385977e-09 -4.5182255e-09 -507.87087 0 Loop time of 1.01279 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.870700666 -507.870873464 -507.870873464 Force two-norm initial, final = 0.166229 2.23517e-11 Force max component initial, final = 0.124771 1.96005e-11 Final line search alpha, max atom move = 1 1.96005e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91601 | 0.91601 | 0.91601 | 0.0 | 90.44 Neigh | 0.017219 | 0.017219 | 0.017219 | 0.0 | 1.70 Comm | 0.020278 | 0.020278 | 0.020278 | 0.0 | 2.00 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.06 Other | | 0.05862 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600235 -507.88978 -507.88978 -199.14821 -72.90964 -179.44319 -345.09181 -507.88978 0 1600300 -507.89045 -507.89045 -51.15911 -45.898102 -73.397248 -34.181979 -507.89045 0 1600400 -507.89047 -507.89047 2.8268215 4.890421 4.5862316 -0.99618817 -507.89047 0 1600500 -507.89047 -507.89047 -1.6138779 -2.6654726 -2.5416821 0.36552086 -507.89047 0 1600600 -507.89047 -507.89047 0.94712621 0.42107718 1.7556866 0.66461491 -507.89047 0 1600700 -507.89047 -507.89047 -0.015648734 0.31587273 -0.11189765 -0.25092129 -507.89047 0 1600800 -507.89047 -507.89047 -0.0014597385 -0.0023611167 -0.00079832969 -0.0012197691 -507.89047 0 1600900 -507.89047 -507.89047 -7.5182957e-07 1.2819528e-05 -2.6466098e-05 1.1391082e-05 -507.89047 0 1601000 -507.89047 -507.89047 6.7667777e-08 9.145722e-08 -3.416093e-08 1.4570704e-07 -507.89047 0 1601092 -507.89047 -507.89047 6.6605216e-09 3.354391e-10 -4.3783023e-09 2.4024428e-08 -507.89047 0 Loop time of 1.73924 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 = -507.889779859 -507.890467233 -507.890467233 Force two-norm initial, final = 0.332039 1.98512e-11 Force max component initial, final = 0.272477 1.89681e-11 Final line search alpha, max atom move = 1 1.89681e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5382 | 1.5382 | 1.5382 | 0.0 | 88.44 Neigh | 0.063127 | 0.063127 | 0.063127 | 0.0 | 3.63 Comm | 0.036288 | 0.036288 | 0.036288 | 0.0 | 2.09 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.06 Other | | 0.1005 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1601092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601092 -507.9297 -507.9297 -249.03747 -11.145643 -255.54292 -480.42384 -507.9297 0 1601100 -507.93067 -507.93067 133.82632 -33.284573 65.411159 369.35236 -507.93067 0 1601200 -507.93104 -507.93104 -5.7486995 -2.786277 -13.018938 -1.4408833 -507.93104 0 1601300 -507.93104 -507.93104 -2.3432545 -0.62395289 -2.2091536 -4.1966572 -507.93104 0 1601400 -507.93104 -507.93104 0.17654913 0.26963917 -1.1567619 1.4167701 -507.93104 0 1601500 -507.93104 -507.93104 -0.12484365 -0.05641905 -0.085712069 -0.23239982 -507.93104 0 1601600 -507.93104 -507.93104 -4.9647889e-05 0.00014202617 0.00026069951 -0.00055166935 -507.93104 0 1601700 -507.93104 -507.93104 5.4266683e-06 1.5640118e-05 1.1294911e-05 -1.0655024e-05 -507.93104 0 1601800 -507.93104 -507.93104 -1.572226e-08 -1.075383e-06 6.9722442e-07 3.3099176e-07 -507.93104 0 1601900 -507.93104 -507.93104 3.4366332e-08 7.9757526e-08 8.9834493e-09 1.4358022e-08 -507.93104 0 1602000 -507.93104 -507.93104 3.4399939e-09 3.7293503e-09 -4.5429181e-10 7.0449233e-09 -507.93104 0 1602071 -507.93104 -507.93104 -7.0078281e-10 -2.0185084e-10 -8.0673959e-10 -1.093758e-09 -507.93104 0 Loop time of 1.99914 on 1 procs for 979 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.929697505 -507.931042415 -507.931042415 Force two-norm initial, final = 0.457509 1.63101e-12 Force max component initial, final = 0.379262 8.63404e-13 Final line search alpha, max atom move = 1 8.63404e-13 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7837 | 1.7837 | 1.7837 | 0.0 | 89.22 Neigh | 0.055258 | 0.055258 | 0.055258 | 0.0 | 2.76 Comm | 0.041166 | 0.041166 | 0.041166 | 0.0 | 2.06 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.05 Other | | 0.1178 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1602071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602071 -507.98766 -507.98766 -227.41554 139.41595 -326.98517 -494.67742 -507.98766 0 1602100 -507.98903 -507.98903 -9.1491018 -10.165922 -4.545499 -12.735884 -507.98903 0 1602200 -507.9891 -507.9891 0.14881441 0.86974477 -1.7616835 1.338382 -507.9891 0 1602300 -507.98911 -507.98911 0.26928155 0.24471426 -0.64139693 1.2045273 -507.98911 0 1602400 -507.98911 -507.98911 0.07905737 -0.14738739 0.032945007 0.35161449 -507.98911 0 1602500 -507.98911 -507.98911 0.0026328033 0.011906479 0.04794951 -0.05195758 -507.98911 0 1602600 -507.98911 -507.98911 -0.0014360343 -0.0020970121 -0.00068534197 -0.0015257488 -507.98911 0 1602700 -507.98911 -507.98911 7.3380998e-07 -1.1920106e-05 5.938517e-06 8.1830187e-06 -507.98911 0 1602800 -507.98911 -507.98911 -9.9951588e-08 6.1449617e-07 -9.3051394e-07 1.6163012e-08 -507.98911 0 1602900 -507.98911 -507.98911 5.7033002e-09 1.3631273e-08 1.4222857e-08 -1.074423e-08 -507.98911 0 1602933 -507.98911 -507.98911 -6.3172218e-09 -1.1001517e-08 -2.4796637e-09 -5.4704849e-09 -507.98911 0 Loop time of 1.70587 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.987662768 -507.989107673 -507.989107673 Force two-norm initial, final = 0.509661 1.09651e-11 Force max component initial, final = 0.390419 8.68029e-12 Final line search alpha, max atom move = 1 8.68029e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5365 | 1.5365 | 1.5365 | 0.0 | 90.07 Neigh | 0.034707 | 0.034707 | 0.034707 | 0.0 | 2.03 Comm | 0.034466 | 0.034466 | 0.034466 | 0.0 | 2.02 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.05 Other | | 0.09909 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602933 -508.05118 -508.05118 -57.039325 468.1537 -378.43601 -260.83566 -508.05118 0 1603000 -508.05175 -508.05175 10.406478 7.8560709 8.898237 14.465126 -508.05175 0 1603100 -508.05176 -508.05176 -4.9261974 -3.7677097 -6.66197 -4.3489124 -508.05176 0 1603200 -508.05177 -508.05177 1.5212943 2.3108933 0.63806444 1.6149253 -508.05177 0 1603300 -508.05177 -508.05177 -0.011823796 -0.023414349 -0.0024382969 -0.0096187429 -508.05177 0 1603400 -508.05177 -508.05177 -0.00064396519 -0.0049095681 -0.0021502651 0.0051279377 -508.05177 0 1603500 -508.05177 -508.05177 -5.8694246e-05 4.8171129e-05 -0.00035251081 0.00012825694 -508.05177 0 1603600 -508.05177 -508.05177 -5.1714472e-07 -8.3855566e-07 -2.2155918e-07 -4.9131933e-07 -508.05177 0 1603700 -508.05177 -508.05177 -7.6328261e-10 1.3575937e-09 9.3885328e-10 -4.5862948e-09 -508.05177 0 1603800 -508.05177 -508.05177 5.5920833e-09 1.0510956e-08 -5.6219816e-09 1.1887275e-08 -508.05177 0 1603806 -508.05177 -508.05177 1.5624506e-09 3.6708389e-09 1.5279266e-09 -5.1141379e-10 -508.05177 0 Loop time of 1.72191 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.051182327 -508.051765873 -508.051765873 Force two-norm initial, final = 0.529382 4.3144e-12 Force max component initial, final = 0.369406 2.89569e-12 Final line search alpha, max atom move = 1 2.89569e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5223 | 1.5223 | 1.5223 | 0.0 | 88.41 Neigh | 0.066574 | 0.066574 | 0.066574 | 0.0 | 3.87 Comm | 0.035676 | 0.035676 | 0.035676 | 0.0 | 2.07 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.05 Other | | 0.0963 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 1603806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603806 -508.10437 -508.10437 21.817766 636.3815 -418.28405 -152.64415 -508.10437 0 1603900 -508.10469 -508.10469 -1.4736771 -0.61581894 -4.6132165 0.80800408 -508.10469 0 1604000 -508.10469 -508.10469 -0.25755542 0.046461745 -0.33025472 -0.48887328 -508.10469 0 1604100 -508.10469 -508.10469 -0.11086574 -0.091496202 -0.15670417 -0.08439686 -508.10469 0 1604200 -508.10469 -508.10469 0.0060921391 -0.0031242499 0.0020387387 0.019361928 -508.10469 0 1604243 -508.10469 -508.10469 -0.0022894692 -0.0026206725 -0.0028193632 -0.0014283717 -508.10469 0 Loop time of 0.848325 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.104365006 -508.10469397 -508.10469397 Force two-norm initial, final = 0.61718 3.58276e-06 Force max component initial, final = 0.502116 2.22502e-06 Final line search alpha, max atom move = 1 2.22502e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76794 | 0.76794 | 0.76794 | 0.0 | 90.52 Neigh | 0.014333 | 0.014333 | 0.014333 | 0.0 | 1.69 Comm | 0.016748 | 0.016748 | 0.016748 | 0.0 | 1.97 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.05 Other | | 0.04874 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 1604243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604243 -508.14033 -508.14033 -5.116105 638.13535 -442.26755 -211.21611 -508.14033 0 1604300 -508.14071 -508.14071 7.9272999 5.5174527 18.867105 -0.60265854 -508.14071 0 1604400 -508.14072 -508.14072 0.3812675 2.3498352 -3.4325794 2.2265467 -508.14072 0 1604500 -508.14072 -508.14072 4.4138707 5.6487866 5.0974581 2.4953675 -508.14072 0 1604600 -508.14072 -508.14072 -0.039313834 -0.0044218435 -0.22679186 0.11327221 -508.14072 0 1604700 -508.14072 -508.14072 0.029006873 0.064276693 0.044399818 -0.02165589 -508.14072 0 1604800 -508.14072 -508.14072 0.00089116 0.00073331625 0.00050322929 0.0014369345 -508.14072 0 1604900 -508.14072 -508.14072 8.5580482e-05 4.5568758e-05 0.00011862551 9.2547182e-05 -508.14072 0 1605000 -508.14072 -508.14072 6.3948221e-08 2.1866467e-06 1.4280164e-06 -3.4228185e-06 -508.14072 0 1605100 -508.14072 -508.14072 3.5775751e-08 3.7166706e-08 5.279574e-08 1.7364808e-08 -508.14072 0 1605147 -508.14072 -508.14072 -7.0105721e-09 -6.3066032e-09 -4.0995071e-10 -1.4315163e-08 -508.14072 0 Loop time of 1.8299 on 1 procs for 904 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.140325991 -508.140719424 -508.140719424 Force two-norm initial, final = 0.639131 1.25994e-11 Force max component initial, final = 0.503494 1.12956e-11 Final line search alpha, max atom move = 1 1.12956e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6314 | 1.6314 | 1.6314 | 0.0 | 89.15 Neigh | 0.054888 | 0.054888 | 0.054888 | 0.0 | 3.00 Comm | 0.037289 | 0.037289 | 0.037289 | 0.0 | 2.04 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.05 Other | | 0.1052 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 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 : 1605147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605147 -508.15699 -508.15699 -41.996409 586.76407 -444.58649 -268.16681 -508.15699 0 1605200 -508.15742 -508.15742 -9.6967257 -6.810846 -4.0381317 -18.241199 -508.15742 0 1605300 -508.15744 -508.15744 0.082217686 1.4160851 2.0455996 -3.2150316 -508.15744 0 1605400 -508.15744 -508.15744 1.2141469 1.3745928 2.5455006 -0.27765259 -508.15744 0 1605500 -508.15744 -508.15744 0.056451339 0.41736632 -0.61380766 0.36579535 -508.15744 0 1605600 -508.15744 -508.15744 -0.0069378431 -0.14026183 0.061797503 0.057650795 -508.15744 0 1605700 -508.15744 -508.15744 -1.9942143e-05 -0.00059319582 -2.0060648e-05 0.00055343004 -508.15744 0 1605800 -508.15744 -508.15744 -2.1082674e-06 -2.3279544e-05 4.0101865e-05 -2.3147124e-05 -508.15744 0 1605900 -508.15744 -508.15744 5.6614147e-09 -3.2650528e-09 4.1287235e-10 1.9836424e-08 -508.15744 0 1605942 -508.15744 -508.15744 -2.781938e-09 -1.9165029e-08 3.5875758e-09 7.2316395e-09 -508.15744 0 Loop time of 1.61257 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.156987264 -508.157440843 -508.157440843 Force two-norm initial, final = 0.622651 3.76344e-11 Force max component initial, final = 0.462945 1.51152e-11 Final line search alpha, max atom move = 1 1.51152e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4113 | 1.4113 | 1.4113 | 0.0 | 87.52 Neigh | 0.075726 | 0.075726 | 0.075726 | 0.0 | 4.70 Comm | 0.033966 | 0.033966 | 0.033966 | 0.0 | 2.11 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.05 Other | | 0.09058 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37282 ave 37282 max 37282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37282 Ave neighs/atom = 321.397 Neighbor list builds = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605942 -508.15337 -508.15337 -29.270332 539.42064 -424.00284 -203.2288 -508.15337 0 1606000 -508.15362 -508.15362 4.0389382 5.9188916 4.8893237 1.3085993 -508.15362 0 1606100 -508.15363 -508.15363 1.1673323 1.5868103 3.0155518 -1.1003652 -508.15363 0 1606200 -508.15363 -508.15363 0.80800825 0.11037122 0.045999181 2.2676544 -508.15363 0 1606300 -508.15363 -508.15363 -0.23493704 -0.043220282 -0.41200992 -0.2495809 -508.15363 0 1606400 -508.15363 -508.15363 0.012756223 0.009676475 0.016904715 0.011687478 -508.15363 0 1606500 -508.15363 -508.15363 0.007126505 0.0052805406 0.0029862443 0.01311273 -508.15363 0 1606600 -508.15363 -508.15363 0.00025855143 0.00024827006 0.00034314603 0.00018423821 -508.15363 0 1606622 -508.15363 -508.15363 1.6507329e-05 1.5156382e-05 8.1902945e-05 -4.7537341e-05 -508.15363 0 Loop time of 1.38763 on 1 procs for 680 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.153366493 -508.153628933 -508.153628933 Force two-norm initial, final = 0.566486 1.10211e-07 Force max component initial, final = 0.425562 6.46262e-08 Final line search alpha, max atom move = 1 6.46262e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2379 | 1.2379 | 1.2379 | 0.0 | 89.21 Neigh | 0.040211 | 0.040211 | 0.040211 | 0.0 | 2.90 Comm | 0.028598 | 0.028598 | 0.028598 | 0.0 | 2.06 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.05 Other | | 0.08004 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37090 ave 37090 max 37090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37090 Ave neighs/atom = 319.741 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606622 -508.12793 -508.12793 30.722581 471.94085 -377.34201 -2.4310947 -508.12793 0 1606700 -508.12805 -508.12805 -0.91280943 2.0315623 -1.6192293 -3.1507612 -508.12805 0 1606800 -508.12805 -508.12805 -0.14924179 -1.6252046 0.61099303 0.56648619 -508.12805 0 1606900 -508.12805 -508.12805 0.43654308 0.18358171 0.061353518 1.064694 -508.12805 0 1607000 -508.12805 -508.12805 0.32774007 0.55316829 0.19626659 0.23378533 -508.12805 0 1607100 -508.12805 -508.12805 -0.0094589355 -0.012590366 -0.010087661 -0.00569878 -508.12805 0 1607200 -508.12805 -508.12805 8.7301752e-05 7.3628975e-06 0.0001500599 0.00010448246 -508.12805 0 1607300 -508.12805 -508.12805 8.6325624e-07 9.7273126e-07 8.6570345e-07 7.5133401e-07 -508.12805 0 1607400 -508.12805 -508.12805 -5.9739707e-08 -6.7575782e-08 -6.2925137e-08 -4.8718203e-08 -508.12805 0 1607471 -508.12805 -508.12805 4.3160877e-09 2.7377864e-09 7.3131018e-09 2.897375e-09 -508.12805 0 Loop time of 1.60873 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 = -508.127932654 -508.128047575 -508.128047575 Force two-norm initial, final = 0.477766 7.71513e-12 Force max component initial, final = 0.372305 5.77048e-12 Final line search alpha, max atom move = 1 5.77048e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4803 | 1.4803 | 1.4803 | 0.0 | 92.02 Neigh | 0.0040448 | 0.0040448 | 0.0040448 | 0.0 | 0.25 Comm | 0.030876 | 0.030876 | 0.030876 | 0.0 | 1.92 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.06 Other | | 0.09247 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37118 ave 37118 max 37118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37118 Ave neighs/atom = 319.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607471 -508.08064 -508.08064 111.71797 336.99631 -297.1782 295.3358 -508.08064 0 1607500 -508.08135 -508.08135 -31.182038 -47.666027 -0.023666348 -45.856421 -508.08135 0 1607600 -508.08139 -508.08139 0.7388624 0.67240031 -2.4534587 3.9976456 -508.08139 0 1607700 -508.08139 -508.08139 0.52096973 0.48771117 0.67357777 0.40162025 -508.08139 0 1607800 -508.08139 -508.08139 0.051285401 0.42285938 0.12230745 -0.39131062 -508.08139 0 1607900 -508.08139 -508.08139 -0.00088425172 0.0029948187 -0.0027488182 -0.0028987556 -508.08139 0 1608000 -508.08139 -508.08139 -0.001445654 -0.001029879 -0.0019785339 -0.001328549 -508.08139 0 1608100 -508.08139 -508.08139 -1.7978226e-05 -5.7736142e-05 -0.00015316554 0.00015696701 -508.08139 0 1608200 -508.08139 -508.08139 -4.3020825e-06 -3.5154696e-06 -5.365728e-06 -4.02505e-06 -508.08139 0 1608300 -508.08139 -508.08139 -4.9746524e-08 -2.2140101e-08 -9.3394416e-08 -3.3705057e-08 -508.08139 0 1608353 -508.08139 -508.08139 -4.3511441e-09 -1.8058879e-09 -7.7871426e-09 -3.4604017e-09 -508.08139 0 Loop time of 1.73357 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.080636923 -508.081394378 -508.081394378 Force two-norm initial, final = 0.439796 7.17899e-12 Force max component initial, final = 0.265856 6.14504e-12 Final line search alpha, max atom move = 1 6.14504e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5585 | 1.5585 | 1.5585 | 0.0 | 89.90 Neigh | 0.039705 | 0.039705 | 0.039705 | 0.0 | 2.29 Comm | 0.03519 | 0.03519 | 0.03519 | 0.0 | 2.03 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.05 Other | | 0.09908 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37138 ave 37138 max 37138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37138 Ave neighs/atom = 320.155 Neighbor list builds = 55 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608353 -508.01546 -508.01546 180.5733 155.37911 -206.69706 593.03786 -508.01546 0 1608400 -508.01755 -508.01755 -52.535873 43.963219 -73.347888 -128.22295 -508.01755 0 1608500 -508.01761 -508.01761 -0.20826762 1.1370356 -2.5112771 0.74943867 -508.01761 0 1608600 -508.01761 -508.01761 -0.65888639 1.4717408 0.075097843 -3.5234979 -508.01761 0 1608700 -508.01761 -508.01761 -0.5982425 -0.69004651 -0.48865096 -0.61603004 -508.01761 0 1608800 -508.01761 -508.01761 0.077698639 0.18146379 -0.14421377 0.19584589 -508.01761 0 1608900 -508.01761 -508.01761 -0.0013597593 -0.0017185424 -0.00067877796 -0.0016819577 -508.01761 0 1609000 -508.01761 -508.01761 -2.1789593e-05 -1.6858977e-05 -1.2694372e-05 -3.581543e-05 -508.01761 0 1609100 -508.01761 -508.01761 3.0687688e-06 4.0209368e-06 2.8615768e-06 2.3237926e-06 -508.01761 0 1609200 -508.01761 -508.01761 -1.1452377e-08 -5.5243933e-09 -1.7969039e-08 -1.0863698e-08 -508.01761 0 1609254 -508.01761 -508.01761 -2.9270377e-09 -5.3854413e-09 3.1846046e-09 -6.5802765e-09 -508.01761 0 Loop time of 1.77338 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 = -508.015456156 -508.01761452 -508.01761452 Force two-norm initial, final = 0.545826 7.51696e-12 Force max component initial, final = 0.467913 5.19164e-12 Final line search alpha, max atom move = 1 5.19164e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6015 | 1.6015 | 1.6015 | 0.0 | 90.31 Neigh | 0.033513 | 0.033513 | 0.033513 | 0.0 | 1.89 Comm | 0.035235 | 0.035235 | 0.035235 | 0.0 | 1.99 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.05 Other | | 0.102 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37142 ave 37142 max 37142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37142 Ave neighs/atom = 320.19 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 : 1609254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609254 -507.93723 -507.93723 158.68443 -67.325423 -180.22894 723.60764 -507.93723 0 1609300 -507.93984 -507.93984 -56.267439 -107.27673 -28.971301 -32.554285 -507.93984 0 1609400 -507.93995 -507.93995 -0.2393374 1.7693824 1.6165923 -4.1039869 -507.93995 0 1609500 -507.93995 -507.93995 0.53698462 -0.58922882 0.04771077 2.1524719 -507.93995 0 1609600 -507.93995 -507.93995 0.37664048 1.8854497 0.097744369 -0.85327263 -507.93995 0 1609700 -507.93995 -507.93995 -0.0011642767 -0.021175126 0.014940683 0.0027416133 -507.93995 0 1609800 -507.93995 -507.93995 -0.00016654911 -0.0033882573 0.00079052464 0.0020980853 -507.93995 0 1609900 -507.93995 -507.93995 -0.0001749944 -0.00027155277 -0.0002161453 -3.728514e-05 -507.93995 0 1610000 -507.93995 -507.93995 -2.0249856e-06 -1.93576e-06 -2.109871e-06 -2.0293258e-06 -507.93995 0 1610032 -507.93995 -507.93995 -2.116391e-08 -6.051083e-09 -3.6503548e-08 -2.09371e-08 -507.93995 0 Loop time of 1.53816 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 = -507.93722744 -507.939949981 -507.939949981 Force two-norm initial, final = 0.630335 3.81504e-11 Force max component initial, final = 0.571071 2.88162e-11 Final line search alpha, max atom move = 1 2.88162e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3702 | 1.3702 | 1.3702 | 0.0 | 89.08 Neigh | 0.048425 | 0.048425 | 0.048425 | 0.0 | 3.15 Comm | 0.031339 | 0.031339 | 0.031339 | 0.0 | 2.04 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.05 Other | | 0.08719 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37158 ave 37158 max 37158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37158 Ave neighs/atom = 320.328 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 : 1610032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610032 -507.84588 -507.84588 98.867081 -271.25617 -176.51506 744.37247 -507.84588 0 1610100 -507.84839 -507.84839 -30.103061 -52.335513 -51.069006 13.095337 -507.84839 0 1610200 -507.84845 -507.84845 0.48222207 -0.17704649 0.70836283 0.91534986 -507.84845 0 1610300 -507.84846 -507.84846 -0.10652944 0.3372344 -0.36136736 -0.29545535 -507.84846 0 1610400 -507.84846 -507.84846 0.31276449 0.4486484 0.1336417 0.35600337 -507.84846 0 1610500 -507.84846 -507.84846 -0.095953865 -0.13315639 -0.064374033 -0.09033117 -507.84846 0 1610600 -507.84846 -507.84846 0.074888906 0.039309378 0.11125267 0.074104673 -507.84846 0 1610700 -507.84846 -507.84846 -0.040579245 -0.01485776 -0.034647995 -0.072231979 -507.84846 0 1610800 -507.84846 -507.84846 3.6407128e-05 0.0026097984 -0.0028770552 0.00037647814 -507.84846 0 1610874 -507.84846 -507.84846 1.0637443e-05 1.2699334e-05 1.4297477e-05 4.9155173e-06 -507.84846 0 Loop time of 1.74738 on 1 procs for 842 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 = -507.845877869 -507.848455232 -507.848455232 Force two-norm initial, final = 0.676186 1.77594e-08 Force max component initial, final = 0.587597 1.12883e-08 Final line search alpha, max atom move = 1 1.12883e-08 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5608 | 1.5608 | 1.5608 | 0.0 | 89.32 Neigh | 0.054546 | 0.054546 | 0.054546 | 0.0 | 3.12 Comm | 0.034581 | 0.034581 | 0.034581 | 0.0 | 1.98 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.05 Other | | 0.09644 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37154 ave 37154 max 37154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37154 Ave neighs/atom = 320.293 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 : 1610874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610874 -507.74149 -507.74149 80.620101 -388.42783 -145.8804 776.16854 -507.74149 0 1610900 -507.74397 -507.74397 -179.11348 -106.97763 -214.854 -215.5088 -507.74397 0 1611000 -507.74418 -507.74418 -1.704378 -14.475098 4.3694273 4.9925368 -507.74418 0 1611100 -507.74418 -507.74418 -0.69471782 -3.2590958 2.5527307 -1.3777883 -507.74418 0 1611200 -507.74418 -507.74418 -0.044311947 -0.13083024 -0.078855235 0.07674963 -507.74418 0 1611300 -507.74418 -507.74418 -3.3586991e-06 -0.00037352976 0.00042714548 -6.369182e-05 -507.74418 0 1611400 -507.74418 -507.74418 7.3428145e-08 2.5266888e-07 1.9238917e-07 -2.2477362e-07 -507.74418 0 1611500 -507.74418 -507.74418 -4.0434033e-09 -4.9039917e-09 -1.1249826e-09 -6.1012358e-09 -507.74418 0 1611600 -507.74418 -507.74418 -1.958721e-09 2.6195464e-08 -1.4597341e-08 -1.7474286e-08 -507.74418 0 1611602 -507.74418 -507.74418 -5.0870642e-10 -8.6070697e-10 -1.1992783e-09 5.3386596e-10 -507.74418 0 Loop time of 1.50241 on 1 procs for 728 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.741489447 -507.744177682 -507.744177682 Force two-norm initial, final = 0.728774 3.11673e-12 Force max component initial, final = 0.612812 9.47018e-13 Final line search alpha, max atom move = 1 9.47018e-13 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3077 | 1.3077 | 1.3077 | 0.0 | 87.04 Neigh | 0.077471 | 0.077471 | 0.077471 | 0.0 | 5.16 Comm | 0.03191 | 0.03191 | 0.03191 | 0.0 | 2.12 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.05 Other | | 0.08438 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 104 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 : 1611602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611602 -507.62929 -507.62929 111.49246 -446.61424 -101.66256 882.75418 -507.62929 0 1611700 -507.63294 -507.63294 -0.21412039 2.7449723 6.1085549 -9.4958883 -507.63294 0 1611800 -507.63296 -507.63296 -0.93835766 0.71200708 -6.3539492 2.8268691 -507.63296 0 1611900 -507.63296 -507.63296 -0.027837515 -0.29008399 -0.0087219341 0.21529338 -507.63296 0 1611989 -507.63296 -507.63296 0.015205095 0.030111381 0.02914815 -0.013644245 -507.63296 0 Loop time of 0.778828 on 1 procs for 387 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.629287441 -507.632958404 -507.632958404 Force two-norm initial, final = 0.82427 3.49282e-05 Force max component initial, final = 0.697097 2.37894e-05 Final line search alpha, max atom move = 1 2.37894e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6743 | 0.6743 | 0.6743 | 0.0 | 86.58 Neigh | 0.042724 | 0.042724 | 0.042724 | 0.0 | 5.49 Comm | 0.016575 | 0.016575 | 0.016575 | 0.0 | 2.13 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.05 Other | | 0.04479 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1611989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611989 -507.52041 -507.52041 136.34436 -477.7236 -82.361307 969.11797 -507.52041 0 1612000 -507.52419 -507.52419 104.13157 61.421488 148.69611 102.27712 -507.52419 0 1612100 -507.52513 -507.52513 -2.4340734 -9.2601815 0.17689921 1.7810621 -507.52513 0 1612200 -507.52513 -507.52513 -2.1992437 -0.17188472 -3.8317795 -2.5940668 -507.52513 0 1612300 -507.52513 -507.52513 1.5460072 1.1141734 2.7572998 0.76654848 -507.52513 0 1612400 -507.52513 -507.52513 -0.19919743 -0.14787478 -0.27379866 -0.17591886 -507.52513 0 1612500 -507.52513 -507.52513 -0.0012510049 -0.0019123828 -0.00060789218 -0.0012327398 -507.52513 0 1612541 -507.52513 -507.52513 4.5317282e-06 6.7118106e-06 -4.3574225e-06 1.1240796e-05 -507.52513 0 Loop time of 1.08277 on 1 procs for 552 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.520408965 -507.525130875 -507.525130875 Force two-norm initial, final = 0.901311 3.36062e-08 Force max component initial, final = 0.765501 8.87835e-09 Final line search alpha, max atom move = 1 8.87835e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96694 | 0.96694 | 0.96694 | 0.0 | 89.30 Neigh | 0.032671 | 0.032671 | 0.032671 | 0.0 | 3.02 Comm | 0.021908 | 0.021908 | 0.021908 | 0.0 | 2.02 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.05 Other | | 0.06056 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612541 -507.42202 -507.42202 33.331637 -584.08013 -122.26901 806.34405 -507.42202 0 1612600 -507.42552 -507.42552 7.0948034 31.10388 23.180845 -33.000314 -507.42552 0 1612700 -507.42562 -507.42562 2.1959798 2.1631028 2.223088 2.2017486 -507.42562 0 1612800 -507.42562 -507.42562 0.5934516 0.96553632 0.071331898 0.74348659 -507.42562 0 1612900 -507.42562 -507.42562 0.057429679 0.079261837 0.072495641 0.020531559 -507.42562 0 1613000 -507.42562 -507.42562 2.0080014e-06 2.6886525e-05 2.3743262e-05 -4.4605782e-05 -507.42562 0 1613100 -507.42562 -507.42562 7.4476764e-08 4.2032253e-07 7.032988e-08 -2.6722212e-07 -507.42562 0 1613200 -507.42562 -507.42562 1.526178e-08 1.5196683e-08 4.7749678e-08 -1.7161022e-08 -507.42562 0 1613249 -507.42562 -507.42562 1.5334382e-09 4.2300357e-09 4.3090085e-10 -6.0621908e-11 -507.42562 0 Loop time of 1.45679 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.422022098 -507.425618262 -507.425618262 Force two-norm initial, final = 0.832068 3.79561e-12 Force max component initial, final = 0.637142 3.34391e-12 Final line search alpha, max atom move = 1 3.34391e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2524 | 1.2524 | 1.2524 | 0.0 | 85.97 Neigh | 0.091659 | 0.091659 | 0.091659 | 0.0 | 6.29 Comm | 0.031614 | 0.031614 | 0.031614 | 0.0 | 2.17 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.05 Other | | 0.08014 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 1613249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613249 -507.33254 -507.33254 -49.201892 -620.01093 -150.13359 622.53884 -507.33254 0 1613300 -507.33489 -507.33489 -31.703946 -25.667625 -10.913569 -58.530643 -507.33489 0 1613400 -507.33495 -507.33495 -3.6627923 -0.97263013 -3.0770058 -6.9387411 -507.33495 0 1613500 -507.33495 -507.33495 0.31436727 0.81357725 -0.98566548 1.1151901 -507.33495 0 1613600 -507.33495 -507.33495 0.11357763 0.13107302 0.12153412 0.088125733 -507.33495 0 1613700 -507.33495 -507.33495 6.018086e-05 0.0019285419 -0.0010065531 -0.00074144626 -507.33495 0 1613800 -507.33495 -507.33495 1.1095849e-05 4.2531816e-05 -8.1147991e-06 -1.1294705e-06 -507.33495 0 1613900 -507.33495 -507.33495 -2.68596e-08 -1.3496038e-07 1.6796505e-08 3.7585074e-08 -507.33495 0 1614000 -507.33495 -507.33495 -1.2354392e-08 -1.3839394e-08 -9.8976075e-09 -1.3326174e-08 -507.33495 0 1614022 -507.33495 -507.33495 2.621936e-08 2.3145101e-08 3.6771719e-08 1.8741259e-08 -507.33495 0 Loop time of 1.51573 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.332542489 -507.334954595 -507.334954595 Force two-norm initial, final = 0.735689 3.81601e-11 Force max component initial, final = 0.492031 2.90656e-11 Final line search alpha, max atom move = 1 2.90656e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3627 | 1.3627 | 1.3627 | 0.0 | 89.90 Neigh | 0.034326 | 0.034326 | 0.034326 | 0.0 | 2.26 Comm | 0.030655 | 0.030655 | 0.030655 | 0.0 | 2.02 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.05 Other | | 0.0871 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614022 -507.2536 -507.2536 -86.164498 -570.54144 -167.01058 479.05853 -507.2536 0 1614100 -507.25516 -507.25516 0.93215554 -3.6422991 -1.3419848 7.7807505 -507.25516 0 1614200 -507.25516 -507.25516 0.38013685 1.737155 -0.33630163 -0.26044278 -507.25516 0 1614300 -507.25516 -507.25516 -0.11672002 -0.51182483 0.47552465 -0.31385989 -507.25516 0 1614400 -507.25516 -507.25516 -3.8507307 -4.6296932 -2.7920402 -4.1304588 -507.25516 0 1614500 -507.25516 -507.25516 0.026363062 -0.070946376 0.060419235 0.089616326 -507.25516 0 1614600 -507.25516 -507.25516 -0.00016131309 0.00091610871 -0.00059138818 -0.0008086598 -507.25516 0 1614700 -507.25516 -507.25516 4.6475615e-06 -0.00044270883 0.00012948815 0.00032716337 -507.25516 0 1614800 -507.25516 -507.25516 1.8000355e-07 6.0765497e-07 -7.6372576e-07 6.9608143e-07 -507.25516 0 1614900 -507.25516 -507.25516 -1.3154142e-08 -6.7316868e-08 -3.9700791e-08 6.7555233e-08 -507.25516 0 1614947 -507.25516 -507.25516 -1.113504e-08 1.8888438e-08 4.0743187e-09 -5.6367876e-08 -507.25516 0 Loop time of 1.86742 on 1 procs for 925 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 = -507.253596981 -507.255164272 -507.255164272 Force two-norm initial, final = 0.627822 5.14634e-11 Force max component initial, final = 0.451013 4.45545e-11 Final line search alpha, max atom move = 1 4.45545e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6884 | 1.6884 | 1.6884 | 0.0 | 90.41 Neigh | 0.035215 | 0.035215 | 0.035215 | 0.0 | 1.89 Comm | 0.03645 | 0.03645 | 0.03645 | 0.0 | 1.95 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.05 Other | | 0.1062 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614947 -507.18833 -507.18833 -81.327523 -444.03754 -172.11701 372.17198 -507.18833 0 1615000 -507.18925 -507.18925 7.5371794 5.9564473 -8.7702754 25.425366 -507.18925 0 1615100 -507.1893 -507.1893 -0.7154333 1.2203745 5.1813339 -8.5480083 -507.1893 0 1615200 -507.1893 -507.1893 0.027444623 0.22693882 -0.022369365 -0.12223558 -507.1893 0 1615300 -507.1893 -507.1893 0.00094697494 -0.0039575862 0.031049304 -0.024250793 -507.1893 0 1615400 -507.1893 -507.1893 -1.5041268e-05 -0.00018774813 0.00014166717 9.571585e-07 -507.1893 0 1615500 -507.1893 -507.1893 -1.7523849e-09 2.6840766e-09 -4.0731652e-09 -3.8680662e-09 -507.1893 0 1615513 -507.1893 -507.1893 4.9601295e-09 -1.5294289e-09 1.55047e-09 1.4859347e-08 -507.1893 0 Loop time of 1.25626 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.18832975 -507.189298232 -507.189298232 Force two-norm initial, final = 0.496799 2.108e-11 Force max component initial, final = 0.351057 1.17469e-11 Final line search alpha, max atom move = 1 1.17469e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0806 | 1.0806 | 1.0806 | 0.0 | 86.02 Neigh | 0.075149 | 0.075149 | 0.075149 | 0.0 | 5.98 Comm | 0.027397 | 0.027397 | 0.027397 | 0.0 | 2.18 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.05 Other | | 0.07237 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 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 : 1615513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615513 -507.1397 -507.1397 -39.339996 -260.28106 -150.72806 292.98912 -507.1397 0 1615600 -507.14025 -507.14025 -15.824051 -8.4903833 -36.128147 -2.8536223 -507.14025 0 1615700 -507.14025 -507.14025 0.48709298 0.85289948 0.40453142 0.20384804 -507.14025 0 1615800 -507.14025 -507.14025 -0.27979553 -0.32093215 -0.22774899 -0.29070544 -507.14025 0 1615900 -507.14025 -507.14025 0.018194028 0.00061423283 0.010511799 0.043456052 -507.14025 0 1616000 -507.14025 -507.14025 3.0696475e-06 4.8501585e-06 6.7966184e-06 -2.4378345e-06 -507.14025 0 1616100 -507.14025 -507.14025 -1.1857552e-10 -3.4174264e-10 -2.1636129e-09 2.149629e-09 -507.14025 0 1616191 -507.14025 -507.14025 -1.5181891e-09 -3.0425529e-09 -6.1461079e-10 -8.9740348e-10 -507.14025 0 Loop time of 1.4161 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.139696139 -507.140252357 -507.140252357 Force two-norm initial, final = 0.347115 3.75445e-12 Force max component initial, final = 0.231662 2.40606e-12 Final line search alpha, max atom move = 1 2.40606e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2588 | 1.2588 | 1.2588 | 0.0 | 88.89 Neigh | 0.044014 | 0.044014 | 0.044014 | 0.0 | 3.11 Comm | 0.029166 | 0.029166 | 0.029166 | 0.0 | 2.06 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.05 Other | | 0.08325 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1616191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616191 -507.10943 -507.10943 5.8775629 -89.735625 -106.87542 214.24374 -507.10943 0 1616200 -507.10963 -507.10963 -10.539992 -11.241046 -0.74322709 -19.635703 -507.10963 0 1616300 -507.10968 -507.10968 1.1778817 3.5806578 -0.70203286 0.6550201 -507.10968 0 1616400 -507.10968 -507.10968 0.11699397 0.090280561 0.12251494 0.1381864 -507.10968 0 1616500 -507.10968 -507.10968 0.02157736 -0.017947683 0.049307116 0.033372646 -507.10968 0 1616600 -507.10968 -507.10968 -0.0036307635 -0.0065860488 -0.0064049563 0.0020987146 -507.10968 0 1616700 -507.10968 -507.10968 -7.2420495e-07 -4.3004144e-05 -5.8293977e-05 9.9125507e-05 -507.10968 0 1616800 -507.10968 -507.10968 -1.4430686e-08 -3.7854123e-08 -1.6980008e-07 1.6436214e-07 -507.10968 0 1616900 -507.10968 -507.10968 -7.0487975e-09 -6.7858345e-09 -1.7494884e-08 3.1343262e-09 -507.10968 0 1616965 -507.10968 -507.10968 4.8241465e-09 -4.9058353e-09 1.750628e-08 1.8719953e-09 -507.10968 0 Loop time of 1.61219 on 1 procs for 774 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.109429682 -507.10968271 -507.10968271 Force two-norm initial, final = 0.21256 1.48703e-11 Force max component initial, final = 0.169417 1.38448e-11 Final line search alpha, max atom move = 1 1.38448e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4511 | 1.4511 | 1.4511 | 0.0 | 90.01 Neigh | 0.031505 | 0.031505 | 0.031505 | 0.0 | 1.95 Comm | 0.032296 | 0.032296 | 0.032296 | 0.0 | 2.00 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.05 Other | | 0.09627 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1616965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616965 -507.09727 -507.09727 22.156451 3.1398899 -49.805177 113.13464 -507.09727 0 1617000 -507.09731 -507.09731 -13.25382 -21.197581 -1.3508287 -17.213049 -507.09731 0 1617100 -507.09732 -507.09732 0.36666535 0.54088398 0.37361053 0.18550154 -507.09732 0 1617200 -507.09732 -507.09732 0.3846139 0.83408437 0.5435738 -0.22381646 -507.09732 0 1617216 -507.09732 -507.09732 0.0033860274 0.048723575 0.032592081 -0.071157574 -507.09732 0 Loop time of 0.513017 on 1 procs for 251 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 = -507.09726645 -507.097317325 -507.097317325 Force two-norm initial, final = 0.101291 0.00010052 Force max component initial, final = 0.0894716 5.62749e-05 Final line search alpha, max atom move = 1 5.62749e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46165 | 0.46165 | 0.46165 | 0.0 | 89.99 Neigh | 0.010499 | 0.010499 | 0.010499 | 0.0 | 2.05 Comm | 0.010431 | 0.010431 | 0.010431 | 0.0 | 2.03 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.05 Other | | 0.03012 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617216 -507.10274 -507.10274 35.898412 92.566907 11.432798 3.6955309 -507.10274 0 1617300 -507.10276 -507.10276 1.098331 1.7937042 1.6156844 -0.1143955 -507.10276 0 1617400 -507.10276 -507.10276 -0.0031309132 1.5600777 -0.27258307 -1.2968874 -507.10276 0 1617500 -507.10276 -507.10276 -0.30992178 0.06688871 -0.39858615 -0.59806791 -507.10276 0 1617600 -507.10276 -507.10276 -0.028937466 -0.029777944 -0.030036002 -0.026998454 -507.10276 0 1617700 -507.10276 -507.10276 7.6449031e-05 0.00010303812 0.0001508994 -2.459043e-05 -507.10276 0 1617800 -507.10276 -507.10276 9.5957858e-07 -8.2406296e-07 8.9033819e-07 2.8124605e-06 -507.10276 0 1617900 -507.10276 -507.10276 1.6670921e-07 1.431863e-07 1.5738526e-07 1.9955606e-07 -507.10276 0 1618000 -507.10276 -507.10276 8.2733504e-08 1.0786523e-07 3.0593585e-08 1.097417e-07 -507.10276 0 1618099 -507.10276 -507.10276 2.3010993e-09 2.4904267e-09 4.47757e-09 -6.4698779e-11 -507.10276 0 Loop time of 1.74563 on 1 procs for 883 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 = -507.102741898 -507.102757146 -507.102757146 Force two-norm initial, final = 0.0763378 4.34944e-12 Force max component initial, final = 0.07321 3.54134e-12 Final line search alpha, max atom move = 1 3.54134e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6009 | 1.6009 | 1.6009 | 0.0 | 91.71 Neigh | 0.0059056 | 0.0059056 | 0.0059056 | 0.0 | 0.34 Comm | 0.033816 | 0.033816 | 0.033816 | 0.0 | 1.94 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.05 Other | | 0.1038 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618099 -507.12752 -507.12752 36.070119 167.69931 66.453283 -125.94223 -507.12752 0 1618100 -507.12753 -507.12753 -45.701503 -44.235977 -59.586249 -33.282281 -507.12753 0 1618200 -507.12769 -507.12769 -0.847349 -10.047117 7.4990835 0.0059868094 -507.12769 0 1618300 -507.12769 -507.12769 -1.9161213 -2.9912018 -0.011238081 -2.745924 -507.12769 0 1618400 -507.12769 -507.12769 -1.3694598 -0.55909719 -0.83234053 -2.7169418 -507.12769 0 1618500 -507.12769 -507.12769 -0.0075283583 0.0024205231 0.00034175552 -0.025347354 -507.12769 0 1618600 -507.12769 -507.12769 0.0036931425 0.0016916079 0.0016037113 0.0077841084 -507.12769 0 1618700 -507.12769 -507.12769 1.4524619e-05 7.0639623e-06 1.9547149e-05 1.6962747e-05 -507.12769 0 1618800 -507.12769 -507.12769 8.9886267e-09 -1.2361112e-07 -3.5275522e-07 5.0333222e-07 -507.12769 0 1618900 -507.12769 -507.12769 -6.703689e-10 -2.275572e-09 1.1766356e-08 -1.150189e-08 -507.12769 0 1618965 -507.12769 -507.12769 -1.2382506e-09 4.1705238e-09 -5.032638e-09 -2.8526377e-09 -507.12769 0 Loop time of 1.63451 on 1 procs for 866 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.127518455 -507.127691971 -507.127691971 Force two-norm initial, final = 0.183538 7.50654e-12 Force max component initial, final = 0.132633 3.98014e-12 Final line search alpha, max atom move = 1 3.98014e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4876 | 1.4876 | 1.4876 | 0.0 | 91.01 Neigh | 0.019377 | 0.019377 | 0.019377 | 0.0 | 1.19 Comm | 0.032198 | 0.032198 | 0.032198 | 0.0 | 1.97 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.06 Other | | 0.09428 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1618965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618965 -507.17314 -507.17314 51.123115 299.66748 106.53095 -252.82908 -507.17314 0 1619000 -507.17361 -507.17361 1.3331348 11.503736 7.561397 -15.065729 -507.17361 0 1619100 -507.17365 -507.17365 0.25405227 -1.6769489 0.97226093 1.4668448 -507.17365 0 1619200 -507.17365 -507.17365 -0.07254322 -0.091165963 -0.069435821 -0.057027874 -507.17365 0 1619300 -507.17365 -507.17365 -0.0020194809 -0.00029118119 -0.0021923791 -0.0035748825 -507.17365 0 1619315 -507.17365 -507.17365 0.0011806846 -0.0016250775 0.0074209775 -0.0022538462 -507.17365 0 Loop time of 0.726081 on 1 procs for 350 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 = -507.173137113 -507.173647167 -507.173647167 Force two-norm initial, final = 0.335287 6.86967e-06 Force max component initial, final = 0.236993 5.86849e-06 Final line search alpha, max atom move = 1 5.86849e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62379 | 0.62379 | 0.62379 | 0.0 | 85.91 Neigh | 0.045446 | 0.045446 | 0.045446 | 0.0 | 6.26 Comm | 0.016232 | 0.016232 | 0.016232 | 0.0 | 2.24 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.05 Other | | 0.04016 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 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 : 1619315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619315 -507.23891 -507.23891 65.482463 448.31556 123.81496 -375.68314 -507.23891 0 1619400 -507.2399 -507.2399 -4.6344127 8.4982982 -13.275471 -9.1260652 -507.2399 0 1619500 -507.23991 -507.23991 2.3998348 3.385116 1.4174801 2.3969085 -507.23991 0 1619600 -507.23991 -507.23991 2.2451231 3.3812208 1.1357743 2.2183743 -507.23991 0 1619700 -507.23991 -507.23991 -0.5815266 -0.63826744 -0.61271831 -0.49359407 -507.23991 0 1619800 -507.23991 -507.23991 0.29690415 0.31673037 0.23788526 0.33609681 -507.23991 0 1619900 -507.23991 -507.23991 0.213426 0.078170409 0.26755867 0.29454892 -507.23991 0 1619918 -507.23991 -507.23991 0.21245548 0.21080491 0.14166589 0.28489565 -507.23991 0 Loop time of 1.22601 on 1 procs for 603 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 = -507.238910026 -507.239909564 -507.239909564 Force two-norm initial, final = 0.490756 0.000347478 Force max component initial, final = 0.354517 0.000225302 Final line search alpha, max atom move = 1 0.000225302 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0912 | 1.0912 | 1.0912 | 0.0 | 89.00 Neigh | 0.037344 | 0.037344 | 0.037344 | 0.0 | 3.05 Comm | 0.025467 | 0.025467 | 0.025467 | 0.0 | 2.08 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.06 Other | | 0.0712 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1619918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619918 -507.32242 -507.32242 55.866301 554.51022 119.00011 -505.91143 -507.32242 0 1620000 -507.32408 -507.32408 -0.76481382 -0.28204204 -2.060578 0.048178538 -507.32408 0 1620100 -507.32409 -507.32409 0.53404714 -1.4746588 2.0136685 1.0631316 -507.32409 0 1620200 -507.32409 -507.32409 0.078806456 0.29173487 -0.17350402 0.11818851 -507.32409 0 1620300 -507.32409 -507.32409 -0.028664436 -0.1619136 0.018929527 0.056990764 -507.32409 0 1620400 -507.32409 -507.32409 -0.0017231698 -0.0020433337 -0.0018997742 -0.0012264015 -507.32409 0 1620500 -507.32409 -507.32409 -5.612303e-07 1.7047885e-07 2.3251589e-06 -4.1793287e-06 -507.32409 0 1620593 -507.32409 -507.32409 4.6037288e-07 3.9991507e-07 6.852766e-07 2.9592698e-07 -507.32409 0 Loop time of 1.32156 on 1 procs for 675 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.322417833 -507.324086503 -507.324086503 Force two-norm initial, final = 0.624028 6.69946e-10 Force max component initial, final = 0.438435 5.41775e-10 Final line search alpha, max atom move = 1 5.41775e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1801 | 1.1801 | 1.1801 | 0.0 | 89.29 Neigh | 0.036905 | 0.036905 | 0.036905 | 0.0 | 2.79 Comm | 0.027262 | 0.027262 | 0.027262 | 0.0 | 2.06 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.05 Other | | 0.07645 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 1620593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620593 -507.42071 -507.42071 20.005279 602.39676 109.97167 -652.35259 -507.42071 0 1620600 -507.4225 -507.4225 -6.915634 88.480025 -39.949499 -69.277428 -507.4225 0 1620700 -507.42323 -507.42323 -27.72905 -31.983041 -12.846969 -38.357139 -507.42323 0 1620800 -507.42326 -507.42326 10.232932 8.1170094 11.312078 11.269708 -507.42326 0 1620900 -507.42326 -507.42326 -0.18515424 -2.3990924 -0.97325394 2.8168836 -507.42326 0 1621000 -507.42326 -507.42326 -0.54879895 -0.73629052 -0.61356407 -0.29654226 -507.42326 0 1621100 -507.42326 -507.42326 -0.2264257 -0.22696314 -0.31857771 -0.13373625 -507.42326 0 1621200 -507.42326 -507.42326 -0.045764288 -0.02131607 -0.041216199 -0.074760595 -507.42326 0 1621300 -507.42326 -507.42326 -0.01245948 0.42440334 -0.32961335 -0.13216843 -507.42326 0 1621400 -507.42326 -507.42326 -0.00097634028 -0.00077111978 -0.0010069681 -0.001150933 -507.42326 0 1621500 -507.42326 -507.42326 -7.0762316e-06 -3.2606428e-05 -7.1074787e-06 1.8485212e-05 -507.42326 0 1621600 -507.42326 -507.42326 -7.4639962e-08 -1.5039083e-07 -1.2721072e-08 -6.0807981e-08 -507.42326 0 1621700 -507.42326 -507.42326 -1.0746374e-09 -2.0411627e-09 7.0819627e-10 -1.8909456e-09 -507.42326 0 1621730 -507.42326 -507.42326 3.8660321e-10 -3.2596507e-10 1.5323158e-09 -4.6541136e-11 -507.42326 0 Loop time of 2.24605 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 = -507.420709683 -507.423260542 -507.423260542 Force two-norm initial, final = 0.736493 2.19211e-12 Force max component initial, final = 0.515709 1.21119e-12 Final line search alpha, max atom move = 1 1.21119e-12 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9261 | 1.9261 | 1.9261 | 0.0 | 85.75 Neigh | 0.1449 | 0.1449 | 0.1449 | 0.0 | 6.45 Comm | 0.050027 | 0.050027 | 0.050027 | 0.0 | 2.23 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.05 Other | | 0.1236 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 1621730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621730 -507.53173 -507.53173 -54.88464 579.72166 96.864194 -841.23977 -507.53173 0 1621800 -507.53545 -507.53545 23.052445 -18.225218 56.94496 30.437594 -507.53545 0 1621900 -507.53554 -507.53554 1.522709 0.70863081 0.69940748 3.1600888 -507.53554 0 1622000 -507.53555 -507.53555 -1.3201898 -1.9104834 -1.0292295 -1.0208564 -507.53555 0 1622100 -507.53555 -507.53555 -0.0003901252 -0.00045714846 -0.00078221348 6.8986349e-05 -507.53555 0 1622200 -507.53555 -507.53555 -4.8206362e-06 9.8813059e-06 -1.3499647e-05 -1.0843568e-05 -507.53555 0 1622300 -507.53555 -507.53555 -1.3449411e-08 -1.358027e-08 -4.8860661e-08 2.2092697e-08 -507.53555 0 1622334 -507.53555 -507.53555 -1.0213289e-09 -3.0568762e-09 -1.7903154e-09 1.783205e-09 -507.53555 0 Loop time of 1.23323 on 1 procs for 604 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.531730169 -507.535546134 -507.535546134 Force two-norm initial, final = 0.847058 5.23378e-12 Force max component initial, final = 0.664889 2.41492e-12 Final line search alpha, max atom move = 1 2.41492e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0769 | 1.0769 | 1.0769 | 0.0 | 87.32 Neigh | 0.058063 | 0.058063 | 0.058063 | 0.0 | 4.71 Comm | 0.02656 | 0.02656 | 0.02656 | 0.0 | 2.15 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.05 Other | | 0.07097 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622334 -507.65561 -507.65561 -171.58248 473.27778 66.085748 -1054.111 -507.65561 0 1622400 -507.6607 -507.6607 -14.227755 -51.951599 -9.1497038 18.418039 -507.6607 0 1622500 -507.6608 -507.6608 -5.7289395 -14.219643 8.007102 -10.974278 -507.6608 0 1622600 -507.6608 -507.6608 -1.3442274 -2.0811758 -1.7206024 -0.23090395 -507.6608 0 1622700 -507.6608 -507.6608 -0.63796552 -0.89000608 -1.8745667 0.85067619 -507.6608 0 1622800 -507.6608 -507.6608 -0.00011641673 0.00072407208 0.004587129 -0.0056604512 -507.6608 0 1622900 -507.6608 -507.6608 -0.00073000995 -0.0010753161 -0.00011916322 -0.0009955505 -507.6608 0 1623000 -507.6608 -507.6608 -7.2982472e-06 -7.4099301e-06 -6.5646915e-06 -7.9201201e-06 -507.6608 0 1623100 -507.6608 -507.6608 -1.2335651e-08 4.9756004e-09 -1.7647394e-08 -2.4335159e-08 -507.6608 0 1623164 -507.6608 -507.6608 -3.0920735e-09 -1.3622671e-09 3.3801627e-09 -1.1294116e-08 -507.6608 0 Loop time of 1.71966 on 1 procs for 830 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.65561386 -507.660800395 -507.660800395 Force two-norm initial, final = 0.956929 1.25988e-11 Force max component initial, final = 0.832891 8.9247e-12 Final line search alpha, max atom move = 1 8.9247e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5224 | 1.5224 | 1.5224 | 0.0 | 88.53 Neigh | 0.057383 | 0.057383 | 0.057383 | 0.0 | 3.34 Comm | 0.036651 | 0.036651 | 0.036651 | 0.0 | 2.13 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.05 Other | | 0.1021 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 Neighbor list builds = 71 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 : 1623164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623164 -507.78951 -507.78951 -162.97951 448.30411 78.49122 -1015.7338 -507.78951 0 1623200 -507.79342 -507.79342 -108.91473 76.44663 -240.11175 -163.07907 -507.79342 0 1623300 -507.79365 -507.79365 -1.2735515 0.57868555 -4.8407629 0.44142297 -507.79365 0 1623400 -507.79365 -507.79365 0.53534665 -0.067587981 0.25759173 1.4160362 -507.79365 0 1623500 -507.79365 -507.79365 0.0056302754 0.27964768 -0.037057554 -0.2256993 -507.79365 0 1623600 -507.79365 -507.79365 0.00048354876 -0.00075875882 -0.0046800728 0.0068894779 -507.79365 0 1623641 -507.79365 -507.79365 -6.8579136e-05 0.00096778569 -0.00095983491 -0.00021368818 -507.79365 0 Loop time of 0.981973 on 1 procs for 477 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 = -507.789514412 -507.793652715 -507.793652715 Force two-norm initial, final = 0.917526 1.12377e-06 Force max component initial, final = 0.802277 7.6406e-07 Final line search alpha, max atom move = 1 7.6406e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85136 | 0.85136 | 0.85136 | 0.0 | 86.70 Neigh | 0.05249 | 0.05249 | 0.05249 | 0.0 | 5.35 Comm | 0.021174 | 0.021174 | 0.021174 | 0.0 | 2.16 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.05 Other | | 0.05632 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623641 -507.91943 -507.91943 -108.48838 422.58154 125.77097 -873.81766 -507.91943 0 1623700 -507.92211 -507.92211 26.667942 117.94765 -58.029433 20.085609 -507.92211 0 1623800 -507.92227 -507.92227 -2.6996747 -0.95949275 0.30106577 -7.440597 -507.92227 0 1623900 -507.92228 -507.92228 -3.3066154 -5.3151716 1.8208251 -6.4254996 -507.92228 0 1624000 -507.92228 -507.92228 -0.19595672 0.39581997 1.4109695 -2.3946596 -507.92228 0 1624100 -507.92228 -507.92228 -0.037969438 -0.12443291 0.041870596 -0.031346003 -507.92228 0 1624200 -507.92228 -507.92228 -0.013124615 -0.025961035 -0.022042516 0.0086297042 -507.92228 0 1624300 -507.92228 -507.92228 -0.0008163972 7.8160572e-06 -0.0021635201 -0.00029348759 -507.92228 0 1624400 -507.92228 -507.92228 1.7455242e-05 1.1038907e-05 2.4235395e-05 1.7091425e-05 -507.92228 0 1624500 -507.92228 -507.92228 -3.276406e-08 -4.0740014e-08 -3.2424163e-08 -2.5128001e-08 -507.92228 0 1624600 -507.92228 -507.92228 -2.069421e-08 2.8484085e-09 -2.7422481e-08 -3.7508556e-08 -507.92228 0 1624623 -507.92228 -507.92228 2.5254452e-09 6.74231e-09 -1.8129008e-09 2.6469265e-09 -507.92228 0 Loop time of 2.18813 on 1 procs for 982 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.919432273 -507.922277828 -507.922277828 Force two-norm initial, final = 0.804228 6.03778e-12 Force max component initial, final = 0.690005 5.32212e-12 Final line search alpha, max atom move = 1 5.32212e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9297 | 1.9297 | 1.9297 | 0.0 | 88.19 Neigh | 0.06645 | 0.06645 | 0.06645 | 0.0 | 3.04 Comm | 0.042855 | 0.042855 | 0.042855 | 0.0 | 1.96 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.05 Other | | 0.1478 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37242 ave 37242 max 37242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37242 Ave neighs/atom = 321.052 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 : 1624623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624623 -508.03677 -508.03677 -140.67798 286.57304 154.51396 -863.12095 -508.03677 0 1624700 -508.0394 -508.0394 16.410398 -3.9511525 11.251697 41.930649 -508.0394 0 1624800 -508.03946 -508.03946 -9.2727503 -13.873625 -14.486013 0.54138679 -508.03946 0 1624900 -508.03946 -508.03946 1.0618885 2.7815606 2.6961001 -2.2919953 -508.03946 0 1625000 -508.03946 -508.03946 1.3468874 2.2357208 0.85340323 0.95153808 -508.03946 0 1625100 -508.03946 -508.03946 0.56272511 0.034093295 1.1621682 0.49191388 -508.03946 0 1625200 -508.03946 -508.03946 0.8609479 1.928318 0.3221645 0.33236118 -508.03946 0 1625300 -508.03946 -508.03946 0.19017062 0.47337819 0.057967326 0.039166339 -508.03946 0 1625400 -508.03946 -508.03946 0.00010464467 -0.0013291789 0.0015918899 5.1223011e-05 -508.03946 0 1625500 -508.03946 -508.03946 6.1364426e-06 3.9810176e-06 7.814984e-06 6.6133262e-06 -508.03946 0 1625600 -508.03946 -508.03946 3.5428685e-09 -3.9907724e-09 1.3104033e-08 1.5153448e-09 -508.03946 0 1625631 -508.03946 -508.03946 -6.3323155e-10 -6.5839395e-10 -8.5362567e-10 -3.8767502e-10 -508.03946 0 Loop time of 2.32601 on 1 procs for 1008 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.036767483 -508.039463034 -508.039463034 Force two-norm initial, final = 0.758939 3.49362e-12 Force max component initial, final = 0.681445 7.73888e-13 Final line search alpha, max atom move = 1 7.73888e-13 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9653 | 1.9653 | 1.9653 | 0.0 | 84.49 Neigh | 0.16545 | 0.16545 | 0.16545 | 0.0 | 7.11 Comm | 0.053931 | 0.053931 | 0.053931 | 0.0 | 2.32 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.06 Other | | 0.1398 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 Neighbor list builds = 198 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 : 1625631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625631 -508.14009 -508.14009 -245.71456 28.590416 152.35435 -918.08843 -508.14009 0 1625700 -508.14295 -508.14295 -0.6288863 -52.546157 -32.761461 83.420959 -508.14295 0 1625800 -508.14306 -508.14306 18.353462 25.234126 45.078655 -15.252397 -508.14306 0 1625900 -508.14308 -508.14308 -3.794349 -5.0335081 -8.1917508 1.8422118 -508.14308 0 1626000 -508.14308 -508.14308 1.2138626 0.23666682 2.0514755 1.3534455 -508.14308 0 1626100 -508.14308 -508.14308 0.39386885 1.122266 0.39587725 -0.33653673 -508.14308 0 1626200 -508.14308 -508.14308 0.11221812 0.27652956 0.050528213 0.0095965834 -508.14308 0 1626300 -508.14308 -508.14308 0.068549838 0.1293949 0.083702062 -0.0074474507 -508.14308 0 1626400 -508.14308 -508.14308 8.5757862e-06 -0.00016866675 0.00013380378 6.0590331e-05 -508.14308 0 1626500 -508.14308 -508.14308 -2.2842014e-08 -1.3744218e-08 8.6253378e-09 -6.3407162e-08 -508.14308 0 1626579 -508.14308 -508.14308 -1.2628348e-09 -3.1046783e-09 3.0128226e-10 -9.8510827e-10 -508.14308 0 Loop time of 2.23426 on 1 procs for 948 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 = -508.140090189 -508.143079945 -508.143079945 Force two-norm initial, final = 0.766976 3.69055e-12 Force max component initial, final = 0.724719 2.45007e-12 Final line search alpha, max atom move = 1 2.45007e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8052 | 1.8052 | 1.8052 | 0.0 | 80.80 Neigh | 0.23253 | 0.23253 | 0.23253 | 0.0 | 10.41 Comm | 0.052373 | 0.052373 | 0.052373 | 0.0 | 2.34 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.05 Other | | 0.1428 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 Neighbor list builds = 243 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 : 1626579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626579 -508.22928 -508.22928 -329.59832 -258.58489 159.20511 -889.41518 -508.22928 0 1626600 -508.23169 -508.23169 40.345007 83.517041 4.7206026 32.797378 -508.23169 0 1626700 -508.23197 -508.23197 -7.7256826 -9.9625732 -8.690827 -4.5236476 -508.23197 0 1626800 -508.23198 -508.23198 -3.6076102 -3.294881 -1.629096 -5.8988537 -508.23198 0 1626900 -508.23198 -508.23198 0.22005526 0.62134624 0.3362363 -0.29741677 -508.23198 0 1627000 -508.23198 -508.23198 -0.0095963326 -0.0085246336 -0.012303601 -0.0079607637 -508.23198 0 1627100 -508.23198 -508.23198 8.5029079e-06 -4.4884482e-07 1.2368429e-05 1.358914e-05 -508.23198 0 1627200 -508.23198 -508.23198 9.6323056e-09 -7.7719813e-08 -3.9405921e-08 1.4602265e-07 -508.23198 0 1627300 -508.23198 -508.23198 2.4361456e-08 -2.3851916e-08 5.9382519e-08 3.7553766e-08 -508.23198 0 1627375 -508.23198 -508.23198 1.9070341e-09 2.6210053e-09 -1.0618815e-09 4.1619785e-09 -508.23198 0 Loop time of 1.71523 on 1 procs for 796 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 = -508.229283477 -508.231977408 -508.231977408 Force two-norm initial, final = 0.769898 4.27741e-12 Force max component initial, final = 0.701923 3.28477e-12 Final line search alpha, max atom move = 1 3.28477e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5174 | 1.5174 | 1.5174 | 0.0 | 88.46 Neigh | 0.055883 | 0.055883 | 0.055883 | 0.0 | 3.26 Comm | 0.036515 | 0.036515 | 0.036515 | 0.0 | 2.13 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.05 Other | | 0.1043 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627375 -508.29992 -508.29992 -279.61156 -459.89207 244.22106 -623.16366 -508.29992 0 1627400 -508.30107 -508.30107 -20.686214 -15.932386 10.62992 -56.756176 -508.30107 0 1627500 -508.30115 -508.30115 1.6859257 4.2306958 5.5164364 -4.6893552 -508.30115 0 1627600 -508.30116 -508.30116 -0.11081389 1.9099242 0.67432141 -2.9166873 -508.30116 0 1627700 -508.30116 -508.30116 -0.93777078 0.32684909 -0.85515849 -2.2850029 -508.30116 0 1627800 -508.30116 -508.30116 0.045714345 -0.050324485 0.12255794 0.064909583 -508.30116 0 1627900 -508.30116 -508.30116 0.0029954318 -0.00073690422 0.005072532 0.0046506675 -508.30116 0 1628000 -508.30116 -508.30116 1.2726299e-06 6.2438527e-05 -0.0001080021 4.9381458e-05 -508.30116 0 1628026 -508.30116 -508.30116 0.00014166715 0.00031599628 0.00032792745 -0.00021892227 -508.30116 0 Loop time of 1.83447 on 1 procs for 651 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 = -508.299917121 -508.301160117 -508.301160117 Force two-norm initial, final = 0.65588 4.00724e-07 Force max component initial, final = 0.491671 2.5864e-07 Final line search alpha, max atom move = 1 2.5864e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5611 | 1.5611 | 1.5611 | 0.0 | 85.10 Neigh | 0.1032 | 0.1032 | 0.1032 | 0.0 | 5.63 Comm | 0.041059 | 0.041059 | 0.041059 | 0.0 | 2.24 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.04 Other | | 0.1282 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 1628026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628026 -508.34383 -508.34383 -143.28955 -555.91994 347.53482 -221.48354 -508.34383 0 1628100 -508.34406 -508.34406 -4.6356972 -15.67606 2.2761909 -0.50722243 -508.34406 0 1628200 -508.34406 -508.34406 1.0831764 0.43067576 0.95680429 1.8620491 -508.34406 0 1628300 -508.34406 -508.34406 1.0846039 0.074455586 1.7121678 1.4671883 -508.34406 0 1628400 -508.34406 -508.34406 -0.1858554 -0.073062967 -0.86615493 0.3816517 -508.34406 0 1628500 -508.34406 -508.34406 -0.23167678 -0.59032817 -0.31535621 0.21065403 -508.34406 0 1628600 -508.34406 -508.34406 0.0097683776 0.020433431 0.029010176 -0.020138474 -508.34406 0 1628700 -508.34406 -508.34406 0.0032436681 -0.023658715 -0.062570009 0.095959728 -508.34406 0 1628800 -508.34406 -508.34406 4.0051425e-05 3.05734e-05 3.9061779e-05 5.0519098e-05 -508.34406 0 1628886 -508.34406 -508.34406 -1.2862516e-06 -1.0101039e-06 -1.5228743e-06 -1.3257767e-06 -508.34406 0 Loop time of 1.66431 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 = -508.343826174 -508.344061866 -508.344061866 Force two-norm initial, final = 0.548051 2.21153e-09 Force max component initial, final = 0.438534 1.20095e-09 Final line search alpha, max atom move = 1 1.20095e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5214 | 1.5214 | 1.5214 | 0.0 | 91.41 Neigh | 0.0076489 | 0.0076489 | 0.0076489 | 0.0 | 0.46 Comm | 0.033559 | 0.033559 | 0.033559 | 0.0 | 2.02 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.05 Other | | 0.1006 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628886 -508.35762 -508.35762 1.2159971 -552.3244 414.47223 141.50017 -508.35762 0 1628900 -508.35781 -508.35781 25.499206 40.556471 14.927848 21.013298 -508.35781 0 1629000 -508.35783 -508.35783 -0.3022096 -0.32435976 0.65820522 -1.2404743 -508.35783 0 1629100 -508.35783 -508.35783 -0.026460748 -0.13456364 0.082747916 -0.027566514 -508.35783 0 1629200 -508.35783 -508.35783 -0.053310939 -0.28710705 -0.12881738 0.25599162 -508.35783 0 1629300 -508.35783 -508.35783 -0.019357672 -0.020425067 -0.018367901 -0.019280048 -508.35783 0 1629400 -508.35783 -508.35783 0.00060366382 0.0010707405 -0.00017130113 0.00091155206 -508.35783 0 1629500 -508.35783 -508.35783 -2.1571807e-06 -6.3933223e-07 -1.6149214e-06 -4.2172884e-06 -508.35783 0 1629600 -508.35783 -508.35783 -2.5600314e-09 -1.1176109e-08 6.9759831e-09 -3.4799685e-09 -508.35783 0 1629667 -508.35783 -508.35783 -6.0892547e-09 -9.4871627e-09 -4.7963782e-09 -3.9842231e-09 -508.35783 0 Loop time of 1.53597 on 1 procs for 781 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.357616281 -508.357825636 -508.357825636 Force two-norm initial, final = 0.558175 1.12739e-11 Force max component initial, final = 0.435661 7.48534e-12 Final line search alpha, max atom move = 1 7.48534e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3955 | 1.3955 | 1.3955 | 0.0 | 90.86 Neigh | 0.014397 | 0.014397 | 0.014397 | 0.0 | 0.94 Comm | 0.031065 | 0.031065 | 0.031065 | 0.0 | 2.02 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.06 Other | | 0.0939 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629667 -508.34248 -508.34248 97.761365 -516.11222 443.93081 365.46551 -508.34248 0 1629700 -508.34296 -508.34296 -8.8015469 -53.574377 -79.339359 106.5091 -508.34296 0 1629800 -508.34297 -508.34297 0.33676599 0.92546338 0.61953584 -0.53470125 -508.34297 0 1629900 -508.34297 -508.34297 -0.31340936 -1.0707169 0.11618018 0.014308607 -508.34297 0 1630000 -508.34297 -508.34297 0.036634413 -0.056713437 0.095173622 0.071443053 -508.34297 0 1630100 -508.34297 -508.34297 -0.0033912232 -0.00073237388 -0.0074766917 -0.001964604 -508.34297 0 1630200 -508.34297 -508.34297 4.1809235e-07 -1.6816237e-05 7.4803085e-06 1.0590206e-05 -508.34297 0 1630300 -508.34297 -508.34297 1.6344116e-07 3.975871e-06 -4.6344059e-06 1.1488584e-06 -508.34297 0 1630400 -508.34297 -508.34297 9.3808561e-09 7.2481629e-09 9.3928137e-09 1.1501592e-08 -508.34297 0 1630500 -508.34297 -508.34297 2.7405983e-09 -2.2457197e-09 6.3464991e-09 4.1210155e-09 -508.34297 0 1630571 -508.34297 -508.34297 9.3607339e-10 -9.9595354e-11 1.7076243e-09 1.2001912e-09 -508.34297 0 Loop time of 1.79194 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.342480641 -508.342972963 -508.342972963 Force two-norm initial, final = 0.616171 2.86612e-12 Force max component initial, final = 0.407098 1.34672e-12 Final line search alpha, max atom move = 1 1.34672e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6157 | 1.6157 | 1.6157 | 0.0 | 90.17 Neigh | 0.030038 | 0.030038 | 0.030038 | 0.0 | 1.68 Comm | 0.036966 | 0.036966 | 0.036966 | 0.0 | 2.06 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.05 Other | | 0.108 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630571 -508.40009 -508.40009 -159.54514 -69.42533 -4.4244697 -404.78563 -508.40009 0 1630600 -508.40042 -508.40042 -16.981878 71.930925 -22.850882 -100.02568 -508.40042 0 1630700 -508.40045 -508.40045 1.1798009 1.5623638 1.5297055 0.44733352 -508.40045 0 1630800 -508.40046 -508.40046 -0.10569312 -0.12887603 -0.070952484 -0.11725084 -508.40046 0 1630900 -508.40046 -508.40046 -0.009250377 -0.0093153996 -0.011253495 -0.0071822367 -508.40046 0 1631000 -508.40046 -508.40046 -7.5293318e-06 -7.9603744e-06 -6.4003694e-06 -8.2272517e-06 -508.40046 0 1631100 -508.40046 -508.40046 3.1488914e-10 -2.1333332e-08 1.1821687e-08 1.0456312e-08 -508.40046 0 1631141 -508.40046 -508.40046 -1.1182567e-10 -6.411569e-10 2.125101e-09 -1.8194211e-09 -508.40046 0 Loop time of 1.15144 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.40009443 -508.400456744 -508.400456744 Force two-norm initial, final = 0.33328 3.29982e-12 Force max component initial, final = 0.319304 1.67613e-12 Final line search alpha, max atom move = 1 1.67613e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0273 | 1.0273 | 1.0273 | 0.0 | 89.22 Neigh | 0.030283 | 0.030283 | 0.030283 | 0.0 | 2.63 Comm | 0.024193 | 0.024193 | 0.024193 | 0.0 | 2.10 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.05 Other | | 0.06889 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631141 -508.35952 -508.35952 145.12932 -476.81817 497.62971 414.57643 -508.35952 0 1631200 -508.36003 -508.36003 -4.7307357 -0.67015797 -6.6113976 -6.9106516 -508.36003 0 1631300 -508.36004 -508.36004 -0.36990649 -0.4170265 -0.49522251 -0.19747045 -508.36004 0 1631400 -508.36004 -508.36004 0.036720219 0.021820056 0.025967325 0.062373276 -508.36004 0 1631499 -508.36004 -508.36004 3.8907665e-05 -0.0020900641 -0.006416796 0.008623583 -508.36004 0 Loop time of 0.716274 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.359522316 -508.360036105 -508.360036105 Force two-norm initial, final = 0.640693 1.02935e-05 Force max component initial, final = 0.392507 6.80159e-06 Final line search alpha, max atom move = 1 6.80159e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64496 | 0.64496 | 0.64496 | 0.0 | 90.04 Neigh | 0.013157 | 0.013157 | 0.013157 | 0.0 | 1.84 Comm | 0.014763 | 0.014763 | 0.014763 | 0.0 | 2.06 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.05 Other | | 0.04294 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 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 : 1631499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631499 -508.29348 -508.29348 150.83565 -461.52317 481.55615 432.47396 -508.29348 0 1631500 -508.29359 -508.29359 -199.38965 -254.25995 -122.38359 -221.52543 -508.29359 0 1631600 -508.29398 -508.29398 1.4933333 0.82257976 1.6986258 1.9587945 -508.29398 0 1631700 -508.29398 -508.29398 2.1131926 1.1039428 1.6495271 3.5861078 -508.29398 0 1631800 -508.29398 -508.29398 -0.7897918 -1.1203249 -0.3452294 -0.90382107 -508.29398 0 1631900 -508.29398 -508.29398 0.0020091587 0.011990719 0.0051548724 -0.011118115 -508.29398 0 1632000 -508.29398 -508.29398 -5.7430498e-05 0.00093205554 -0.00091426335 -0.00019008369 -508.29398 0 1632100 -508.29398 -508.29398 -1.3491089e-05 9.8776249e-06 -4.4394828e-05 -5.9560651e-06 -508.29398 0 1632200 -508.29398 -508.29398 -1.4707318e-06 6.4725801e-07 -3.4320651e-06 -1.6273882e-06 -508.29398 0 1632232 -508.29398 -508.29398 8.5930404e-07 1.0858768e-07 1.2424807e-06 1.2268437e-06 -508.29398 0 Loop time of 1.45697 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 = -508.293479266 -508.293979334 -508.293979334 Force two-norm initial, final = 0.632974 1.41433e-09 Force max component initial, final = 0.379859 9.7996e-10 Final line search alpha, max atom move = 1 9.7996e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3202 | 1.3202 | 1.3202 | 0.0 | 90.61 Neigh | 0.018299 | 0.018299 | 0.018299 | 0.0 | 1.26 Comm | 0.029664 | 0.029664 | 0.029664 | 0.0 | 2.04 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.05 Other | | 0.08789 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37454 ave 37454 max 37454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37454 Ave neighs/atom = 322.879 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 : 1632232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632232 -508.20861 -508.20861 197.15138 -364.32639 445.11168 510.66885 -508.20861 0 1632300 -508.20931 -508.20931 -4.7602209 1.2261114 -36.720796 21.214022 -508.20931 0 1632400 -508.20932 -508.20932 -3.7327736 -4.4388188 -2.8180636 -3.9414384 -508.20932 0 1632500 -508.20932 -508.20932 0.067884988 0.216514 0.7681591 -0.78101814 -508.20932 0 1632600 -508.20932 -508.20932 -0.014778481 0.0088081387 -0.082691947 0.029548364 -508.20932 0 1632700 -508.20932 -508.20932 8.6924103e-05 0.00061526872 0.00022378127 -0.00057827767 -508.20932 0 1632800 -508.20932 -508.20932 3.1989837e-06 3.7545877e-06 1.5266523e-06 4.3157112e-06 -508.20932 0 1632900 -508.20932 -508.20932 -2.3240269e-08 -3.9500929e-08 -7.957079e-09 -2.2262798e-08 -508.20932 0 1632921 -508.20932 -508.20932 -4.5959707e-09 -5.6123253e-09 -6.7699475e-09 -1.4056393e-09 -508.20932 0 Loop time of 1.40105 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.208614702 -508.20932181 -508.20932181 Force two-norm initial, final = 0.616213 7.20031e-12 Force max component initial, final = 0.402858 5.3404e-12 Final line search alpha, max atom move = 1 5.3404e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2534 | 1.2534 | 1.2534 | 0.0 | 89.46 Neigh | 0.033336 | 0.033336 | 0.033336 | 0.0 | 2.38 Comm | 0.029262 | 0.029262 | 0.029262 | 0.0 | 2.09 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.06 Other | | 0.08418 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37462 ave 37462 max 37462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37462 Ave neighs/atom = 322.948 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 : 1632921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632921 -508.11907 -508.11907 322.60825 -119.71119 390.89935 696.63659 -508.11907 0 1633000 -508.12057 -508.12057 3.3843669 -1.2625845 8.6719066 2.7437787 -508.12057 0 1633100 -508.12059 -508.12059 -0.60447584 -1.1545267 -1.0765475 0.41764672 -508.12059 0 1633200 -508.12059 -508.12059 0.032065441 -0.18619257 -0.42692522 0.70931411 -508.12059 0 1633300 -508.12059 -508.12059 -0.36842247 -0.24497328 -0.34589666 -0.51439746 -508.12059 0 1633400 -508.12059 -508.12059 0.01689019 -0.080716399 0.084020935 0.047366035 -508.12059 0 1633500 -508.12059 -508.12059 0.00030914085 7.4820093e-05 0.00072876128 0.00012384118 -508.12059 0 1633513 -508.12059 -508.12059 -0.00030550733 -0.00042312083 5.9386991e-06 -0.00049933988 -508.12059 0 Loop time of 1.18399 on 1 procs for 592 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.119070246 -508.120585567 -508.120585567 Force two-norm initial, final = 0.657733 1.13323e-06 Force max component initial, final = 0.549632 3.93976e-07 Final line search alpha, max atom move = 1 3.93976e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0459 | 1.0459 | 1.0459 | 0.0 | 88.34 Neigh | 0.043237 | 0.043237 | 0.043237 | 0.0 | 3.65 Comm | 0.025178 | 0.025178 | 0.025178 | 0.0 | 2.13 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.05 Other | | 0.06895 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127 ave 6127 max 6127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633513 -508.04208 -508.04208 355.81791 38.862532 315.77074 712.82045 -508.04208 0 1633600 -508.04379 -508.04379 3.3404919 3.2644676 6.9163685 -0.15936041 -508.04379 0 1633700 -508.0438 -508.0438 -0.61071925 -0.11115795 -0.75121657 -0.96978324 -508.0438 0 1633800 -508.0438 -508.0438 -0.036617462 0.055245042 -0.37065706 0.20555963 -508.0438 0 1633900 -508.0438 -508.0438 -0.0085295144 -0.088214109 -0.016111505 0.07873707 -508.0438 0 1634000 -508.0438 -508.0438 5.6619902e-05 6.0525079e-05 5.635446e-05 5.2980169e-05 -508.0438 0 1634100 -508.0438 -508.0438 3.4009144e-08 3.2693925e-08 5.1490905e-08 1.7842601e-08 -508.0438 0 1634179 -508.0438 -508.0438 6.8972881e-09 1.8657794e-09 1.2078167e-08 6.7479176e-09 -508.0438 0 Loop time of 1.36209 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.042081939 -508.043801782 -508.043801782 Force two-norm initial, final = 0.639827 1.28895e-11 Force max component initial, final = 0.562529 9.53371e-12 Final line search alpha, max atom move = 1 9.53371e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2053 | 1.2053 | 1.2053 | 0.0 | 88.49 Neigh | 0.046891 | 0.046891 | 0.046891 | 0.0 | 3.44 Comm | 0.028955 | 0.028955 | 0.028955 | 0.0 | 2.13 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.05 Other | | 0.08014 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634179 -507.98405 -507.98405 251.18993 16.044325 222.20136 515.32409 -507.98405 0 1634200 -507.98487 -507.98487 9.6547803 -38.736918 16.777513 50.923746 -507.98487 0 1634300 -507.98498 -507.98498 0.82267951 0.76942053 0.74772985 0.95088816 -507.98498 0 1634400 -507.98498 -507.98498 -0.042207246 -0.24550623 -0.16976675 0.28865124 -507.98498 0 1634500 -507.98498 -507.98498 -0.027887675 0.15657459 -0.21884267 -0.021394948 -507.98498 0 1634600 -507.98498 -507.98498 0.0070567971 0.012964495 -0.0031699691 0.011375865 -507.98498 0 1634700 -507.98498 -507.98498 0.0018242334 0.0011912178 0.0024141921 0.0018672904 -507.98498 0 1634800 -507.98498 -507.98498 7.3618327e-05 8.5216681e-05 7.3267127e-05 6.2371173e-05 -507.98498 0 1634900 -507.98498 -507.98498 3.5474509e-07 1.165084e-06 -1.576224e-07 5.6773709e-08 -507.98498 0 1634984 -507.98498 -507.98498 -4.2775355e-09 -2.8735262e-09 -5.8163117e-09 -4.1427686e-09 -507.98498 0 Loop time of 1.66476 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.984051164 -507.984984555 -507.984984555 Force two-norm initial, final = 0.460422 1.11298e-11 Force max component initial, final = 0.406781 4.592e-12 Final line search alpha, max atom move = 1 4.592e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4877 | 1.4877 | 1.4877 | 0.0 | 89.37 Neigh | 0.042524 | 0.042524 | 0.042524 | 0.0 | 2.55 Comm | 0.034425 | 0.034425 | 0.034425 | 0.0 | 2.07 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.05 Other | | 0.09901 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 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 : 1634984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634984 -507.9448 -507.9448 120.58814 -41.385033 122.66214 280.48732 -507.9448 0 1635000 -507.94503 -507.94503 -23.375957 18.963574 -43.528886 -45.56256 -507.94503 0 1635100 -507.94508 -507.94508 -0.32658961 -0.31898677 -0.35562755 -0.3051545 -507.94508 0 1635200 -507.94508 -507.94508 -0.031247713 -0.037918722 -0.02331323 -0.032511188 -507.94508 0 1635300 -507.94508 -507.94508 -0.0043625325 -0.0032262807 -0.006335274 -0.0035260429 -507.94508 0 1635400 -507.94508 -507.94508 -1.6360961e-07 2.3159831e-07 -4.4098135e-07 -2.8144579e-07 -507.94508 0 1635500 -507.94508 -507.94508 1.1936928e-08 5.747827e-09 1.7373065e-08 1.2689893e-08 -507.94508 0 1635548 -507.94508 -507.94508 1.4498834e-08 6.2152684e-09 2.0473921e-08 1.6807312e-08 -507.94508 0 Loop time of 1.09507 on 1 procs for 564 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.944797061 -507.945080714 -507.945080714 Force two-norm initial, final = 0.252792 2.36092e-11 Force max component initial, final = 0.221453 1.61661e-11 Final line search alpha, max atom move = 1 1.61661e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99532 | 0.99532 | 0.99532 | 0.0 | 90.89 Neigh | 0.012723 | 0.012723 | 0.012723 | 0.0 | 1.16 Comm | 0.021933 | 0.021933 | 0.021933 | 0.0 | 2.00 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.05 Other | | 0.06439 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37426 ave 37426 max 37426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37426 Ave neighs/atom = 322.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635548 -507.92381 -507.92381 -1.7342958 -66.843195 13.421036 48.219272 -507.92381 0 1635600 -507.92383 -507.92383 2.3639073 -8.068029 8.6757967 6.4839542 -507.92383 0 1635700 -507.92383 -507.92383 -1.0807087 0.11362888 -1.3996017 -1.9561534 -507.92383 0 1635800 -507.92383 -507.92383 -0.30249844 -0.49656123 -0.18074457 -0.23018951 -507.92383 0 1635900 -507.92383 -507.92383 -0.09131015 0.17994726 0.02457231 -0.47845002 -507.92383 0 1636000 -507.92383 -507.92383 -0.084567437 -0.090135121 -0.0792493 -0.08431789 -507.92383 0 1636100 -507.92383 -507.92383 -1.839043e-05 5.9206918e-05 -0.00010999948 -4.3787277e-06 -507.92383 0 1636200 -507.92383 -507.92383 -3.580227e-06 -5.9850308e-06 -4.0322764e-06 -7.2337388e-07 -507.92383 0 1636300 -507.92383 -507.92383 -2.3649146e-08 -9.6847579e-09 -3.9572411e-08 -2.1690269e-08 -507.92383 0 1636342 -507.92383 -507.92383 -8.5659093e-09 -1.1983194e-08 -4.0163966e-09 -9.6981372e-09 -507.92383 0 Loop time of 1.57345 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.923812381 -507.923832631 -507.923832631 Force two-norm initial, final = 0.068037 1.32712e-11 Force max component initial, final = 0.0527801 9.46236e-12 Final line search alpha, max atom move = 1 9.46236e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4428 | 1.4428 | 1.4428 | 0.0 | 91.70 Neigh | 0.0043442 | 0.0043442 | 0.0043442 | 0.0 | 0.28 Comm | 0.030815 | 0.030815 | 0.030815 | 0.0 | 1.96 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.06 Other | | 0.09439 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 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 : 1636342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636342 -507.92183 -507.92183 -108.93397 -70.247714 -94.280246 -162.27394 -507.92183 0 1636400 -507.922 -507.922 -0.2962819 -2.2246477 -2.3450437 3.6808457 -507.922 0 1636500 -507.92201 -507.92201 0.27123771 0.20478939 1.6924767 -1.0835529 -507.92201 0 1636600 -507.92201 -507.92201 0.17417727 -0.016954221 0.17535688 0.36412914 -507.92201 0 1636700 -507.92201 -507.92201 -0.10069553 -0.28589174 0.012375239 -0.028570105 -507.92201 0 1636800 -507.92201 -507.92201 0.0017176984 -9.5414247e-05 0.0015044403 0.0037440691 -507.92201 0 1636900 -507.92201 -507.92201 -0.00019214595 -0.00027354506 0.00021412552 -0.00051701832 -507.92201 0 1637000 -507.92201 -507.92201 1.3259145e-06 -5.2803825e-06 4.8997414e-06 4.3583847e-06 -507.92201 0 1637100 -507.92201 -507.92201 4.2777591e-08 1.0763889e-07 -3.0046526e-08 5.0740405e-08 -507.92201 0 1637200 -507.92201 -507.92201 -1.7847464e-09 -6.9405405e-09 3.3805213e-09 -1.79422e-09 -507.92201 0 1637214 -507.92201 -507.92201 -7.2855803e-09 -9.343699e-09 -1.6820014e-08 4.3069718e-09 -507.92201 0 Loop time of 1.72898 on 1 procs for 872 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.921829565 -507.922006837 -507.922006837 Force two-norm initial, final = 0.168139 1.70866e-11 Force max component initial, final = 0.128134 1.32801e-11 Final line search alpha, max atom move = 1 1.32801e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5759 | 1.5759 | 1.5759 | 0.0 | 91.15 Neigh | 0.014888 | 0.014888 | 0.014888 | 0.0 | 0.86 Comm | 0.034339 | 0.034339 | 0.034339 | 0.0 | 1.99 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.05 Other | | 0.1027 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637214 -507.94071 -507.94071 -203.82967 -79.201746 -190.64692 -341.64035 -507.94071 0 1637300 -507.9414 -507.9414 -2.167234 15.448278 -13.426495 -8.5234855 -507.9414 0 1637400 -507.94141 -507.94141 0.51382506 -2.8479232 -0.45674656 4.846145 -507.94141 0 1637500 -507.94141 -507.94141 0.12239775 -2.5042387 1.4402046 1.4312273 -507.94141 0 1637600 -507.94141 -507.94141 0.12946668 -0.048088645 -0.16003978 0.59652846 -507.94141 0 1637700 -507.94141 -507.94141 0.00047287991 -4.5791983e-05 0.0014260101 3.8421609e-05 -507.94141 0 1637800 -507.94141 -507.94141 6.6548069e-05 3.4450704e-05 7.3868819e-05 9.1324684e-05 -507.94141 0 1637900 -507.94141 -507.94141 3.9431308e-05 4.4558313e-05 3.405523e-05 3.968038e-05 -507.94141 0 1638000 -507.94141 -507.94141 -2.0657332e-08 3.6838799e-08 4.556508e-08 -1.4437588e-07 -507.94141 0 1638045 -507.94141 -507.94141 -5.8034788e-09 -1.8386906e-08 1.2462764e-09 -2.6980691e-10 -507.94141 0 Loop time of 1.71374 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.940709869 -507.941407829 -507.941407829 Force two-norm initial, final = 0.334061 1.59958e-11 Force max component initial, final = 0.269738 1.45149e-11 Final line search alpha, max atom move = 1 1.45149e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.532 | 1.532 | 1.532 | 0.0 | 89.39 Neigh | 0.043581 | 0.043581 | 0.043581 | 0.0 | 2.54 Comm | 0.035557 | 0.035557 | 0.035557 | 0.0 | 2.07 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.05 Other | | 0.1015 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1638045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638045 -507.98116 -507.98116 -262.31415 -40.831448 -280.36026 -465.75073 -507.98116 0 1638100 -507.98246 -507.98246 -4.7075811 -0.69408522 -2.8636055 -10.565052 -507.98246 0 1638200 -507.9825 -507.9825 -7.0011252 -0.32789888 -6.7938351 -13.881641 -507.9825 0 1638300 -507.9825 -507.9825 -0.17560223 -0.62162835 0.060770402 0.034051251 -507.9825 0 1638400 -507.9825 -507.9825 0.2088705 0.2146564 0.30571464 0.10624045 -507.9825 0 1638500 -507.9825 -507.9825 0.00034818878 0.0002790656 0.00038354579 0.00038195496 -507.9825 0 1638600 -507.9825 -507.9825 2.3907711e-06 5.0901783e-07 1.6879163e-06 4.9753793e-06 -507.9825 0 1638700 -507.9825 -507.9825 -7.6542733e-08 -5.0068305e-08 -7.0209025e-08 -1.0935087e-07 -507.9825 0 1638761 -507.9825 -507.9825 3.6848009e-09 5.5614639e-09 -3.2258931e-09 8.7188318e-09 -507.9825 0 Loop time of 1.5227 on 1 procs for 716 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.98116336 -507.982504606 -507.982504606 Force two-norm initial, final = 0.45736 9.61998e-12 Force max component initial, final = 0.367656 6.88208e-12 Final line search alpha, max atom move = 1 6.88208e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3423 | 1.3423 | 1.3423 | 0.0 | 88.15 Neigh | 0.057932 | 0.057932 | 0.057932 | 0.0 | 3.80 Comm | 0.03194 | 0.03194 | 0.03194 | 0.0 | 2.10 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.05 Other | | 0.08953 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638761 -508.03956 -508.03956 -202.95132 157.82351 -356.97317 -409.70429 -508.03956 0 1638800 -508.04066 -508.04066 8.4530083 7.0434494 11.064701 7.2508746 -508.04066 0 1638900 -508.04071 -508.04071 0.71345819 0.86683476 -2.2069702 3.48051 -508.04071 0 1639000 -508.04071 -508.04071 0.039178335 -0.56747974 0.35662245 0.3283923 -508.04071 0 1639100 -508.04071 -508.04071 0.0055506727 0.0033825167 0.0016070562 0.011662445 -508.04071 0 1639200 -508.04071 -508.04071 -4.5247194e-05 2.4604806e-05 0.00010095456 -0.00026130094 -508.04071 0 1639300 -508.04071 -508.04071 3.2581808e-09 7.2100531e-08 -1.3578037e-07 7.3454385e-08 -508.04071 0 1639392 -508.04071 -508.04071 1.9206244e-09 -2.4241206e-09 5.2437397e-10 7.6616197e-09 -508.04071 0 Loop time of 1.24603 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.039555007 -508.040713023 -508.040713023 Force two-norm initial, final = 0.471766 7.66713e-12 Force max component initial, final = 0.323331 6.04628e-12 Final line search alpha, max atom move = 1 6.04628e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.096 | 1.096 | 1.096 | 0.0 | 87.96 Neigh | 0.054344 | 0.054344 | 0.054344 | 0.0 | 4.36 Comm | 0.026096 | 0.026096 | 0.026096 | 0.0 | 2.09 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.05 Other | | 0.0688 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639392 -508.10113 -508.10113 -22.436872 493.7386 -417.12801 -143.92121 -508.10113 0 1639400 -508.10146 -508.10146 6.8778736 -5.1606174 6.3468496 19.447389 -508.10146 0 1639500 -508.1015 -508.1015 8.2838861 13.641038 8.7844004 2.4262196 -508.1015 0 1639600 -508.10151 -508.10151 -2.091738 0.098354008 -2.1916316 -4.1819365 -508.10151 0 1639700 -508.10151 -508.10151 -0.046625045 0.43859739 1.8578002 -2.4362727 -508.10151 0 1639800 -508.10151 -508.10151 0.025756365 -0.25263723 0.31641866 0.013487666 -508.10151 0 1639900 -508.10151 -508.10151 0.00077459274 0.00093570386 0.00010621763 0.0012818567 -508.10151 0 1640000 -508.10151 -508.10151 1.8518689e-05 5.3842982e-05 2.1725884e-05 -2.0012799e-05 -508.10151 0 1640100 -508.10151 -508.10151 1.0256864e-08 2.0729649e-08 3.4264758e-08 -2.4223814e-08 -508.10151 0 1640200 -508.10151 -508.10151 -6.7789769e-11 -3.2634234e-09 7.6369883e-10 2.2963552e-09 -508.10151 0 1640297 -508.10151 -508.10151 2.8690605e-09 -1.2169182e-09 -5.1232972e-10 1.0336429e-08 -508.10151 0 Loop time of 1.73834 on 1 procs for 905 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.101125448 -508.10150706 -508.10150706 Force two-norm initial, final = 0.529927 9.48852e-12 Force max component initial, final = 0.389576 8.15601e-12 Final line search alpha, max atom move = 1 8.15601e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5593 | 1.5593 | 1.5593 | 0.0 | 89.70 Neigh | 0.046647 | 0.046647 | 0.046647 | 0.0 | 2.68 Comm | 0.03481 | 0.03481 | 0.03481 | 0.0 | 2.00 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.05 Other | | 0.09657 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640297 -508.15108 -508.15108 38.694157 635.86187 -463.39189 -56.387511 -508.15108 0 1640300 -508.15122 -508.15122 -35.044224 36.308709 106.82244 -248.26382 -508.15122 0 1640400 -508.15132 -508.15132 1.3684058 3.6558925 -0.81608169 1.2654066 -508.15132 0 1640500 -508.15132 -508.15132 -0.66282031 -1.5657754 0.6920743 -1.1147599 -508.15132 0 1640600 -508.15132 -508.15132 0.099475705 0.13029759 0.042747177 0.12538235 -508.15132 0 1640700 -508.15132 -508.15132 0.014603779 0.017722503 0.016433413 0.0096554207 -508.15132 0 1640800 -508.15132 -508.15132 3.467526e-06 3.5947836e-06 3.571718e-06 3.2360765e-06 -508.15132 0 1640900 -508.15132 -508.15132 -9.1367875e-09 -7.8915191e-09 -5.4739248e-09 -1.4044919e-08 -508.15132 0 1640984 -508.15132 -508.15132 -1.3015478e-09 1.2046407e-08 -8.6804164e-09 -7.270634e-09 -508.15132 0 Loop time of 1.39586 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.15107792 -508.1513209 -508.1513209 Force two-norm initial, final = 0.625149 1.3424e-11 Force max component initial, final = 0.501697 9.50184e-12 Final line search alpha, max atom move = 1 9.50184e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2732 | 1.2732 | 1.2732 | 0.0 | 91.21 Neigh | 0.0098245 | 0.0098245 | 0.0098245 | 0.0 | 0.70 Comm | 0.02737 | 0.02737 | 0.02737 | 0.0 | 1.96 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.06 Other | | 0.08449 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 1640984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640984 -508.18325 -508.18325 -2.29738 625.94084 -492.77788 -140.0551 -508.18325 0 1641000 -508.18354 -508.18354 -2.4484988 6.1270022 -0.11421919 -13.358279 -508.18354 0 1641100 -508.18356 -508.18356 1.2114134 1.548848 0.99948212 1.08591 -508.18356 0 1641200 -508.18356 -508.18356 -0.023233224 -0.23087853 -0.12057176 0.28175062 -508.18356 0 1641300 -508.18356 -508.18356 0.011121361 0.0042565978 0.029286794 -0.0001793075 -508.18356 0 1641400 -508.18356 -508.18356 3.6175999e-06 1.2585662e-05 9.0509479e-07 -2.6379569e-06 -508.18356 0 1641500 -508.18356 -508.18356 -3.1931035e-08 1.2172416e-07 -2.8844599e-08 -1.8867266e-07 -508.18356 0 1641571 -508.18356 -508.18356 1.8216638e-08 -8.8915002e-09 -2.2438056e-09 6.5785221e-08 -508.18356 0 Loop time of 1.19586 on 1 procs for 587 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.183250876 -508.183563889 -508.183563889 Force two-norm initial, final = 0.641309 5.31738e-11 Force max component initial, final = 0.493873 5.19077e-11 Final line search alpha, max atom move = 1 5.19077e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0826 | 1.0826 | 1.0826 | 0.0 | 90.53 Neigh | 0.018058 | 0.018058 | 0.018058 | 0.0 | 1.51 Comm | 0.023889 | 0.023889 | 0.023889 | 0.0 | 2.00 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.05 Other | | 0.07055 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37290 ave 37290 max 37290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37290 Ave neighs/atom = 321.466 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641571 -508.19537 -508.19537 -52.165105 571.74408 -502.34898 -225.89041 -508.19537 0 1641600 -508.19572 -508.19572 -3.6585985 -7.8591787 -1.2629019 -1.8537149 -508.19572 0 1641700 -508.19574 -508.19574 -0.041680749 0.26506852 0.35618615 -0.74629692 -508.19574 0 1641800 -508.19574 -508.19574 -0.21470907 -0.060609681 0.4679047 -1.0514222 -508.19574 0 1641900 -508.19574 -508.19574 0.55698677 0.46466105 0.8152018 0.39109746 -508.19574 0 1642000 -508.19574 -508.19574 0.013286645 0.088512557 -0.36912655 0.32047393 -508.19574 0 1642055 -508.19574 -508.19574 0.0058543513 0.033200748 -0.0092891022 -0.0063485919 -508.19574 0 Loop time of 1.02755 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 = -508.195366951 -508.195742517 -508.195742517 Force two-norm initial, final = 0.629687 4.13755e-05 Force max component initial, final = 0.451099 2.61852e-05 Final line search alpha, max atom move = 1 2.61852e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91726 | 0.91726 | 0.91726 | 0.0 | 89.27 Neigh | 0.029054 | 0.029054 | 0.029054 | 0.0 | 2.83 Comm | 0.020677 | 0.020677 | 0.020677 | 0.0 | 2.01 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.05 Other | | 0.05989 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37274 ave 37274 max 37274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37274 Ave neighs/atom = 321.328 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 : 1642055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642055 -508.18604 -508.18604 -52.802911 524.58068 -491.33713 -191.65229 -508.18604 0 1642100 -508.18626 -508.18626 6.3516708 5.0897357 9.0362139 4.9290627 -508.18626 0 1642200 -508.18626 -508.18626 1.8230096 3.4212331 -0.56739418 2.61519 -508.18626 0 1642300 -508.18626 -508.18626 0.69189233 -0.62199466 1.4451341 1.2525376 -508.18626 0 1642400 -508.18627 -508.18627 -0.013776342 -0.4535798 -0.97389205 1.3861428 -508.18627 0 1642500 -508.18627 -508.18627 -0.0010007211 -0.044044164 0.044241733 -0.0031997323 -508.18627 0 1642600 -508.18627 -508.18627 3.2349104e-05 -0.0002261246 5.4231384e-05 0.00026894053 -508.18627 0 1642700 -508.18627 -508.18627 -2.4197355e-08 -1.1417766e-07 1.8060934e-08 2.3524662e-08 -508.18627 0 1642800 -508.18627 -508.18627 6.4240686e-09 3.8717122e-09 1.7520621e-09 1.3648431e-08 -508.18627 0 1642847 -508.18627 -508.18627 -2.505672e-09 2.4842982e-09 -4.3968415e-09 -5.6044726e-09 -508.18627 0 Loop time of 1.66952 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.186036816 -508.186265387 -508.186265387 Force two-norm initial, final = 0.588058 6.94857e-12 Force max component initial, final = 0.413858 4.4217e-12 Final line search alpha, max atom move = 1 4.4217e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5108 | 1.5108 | 1.5108 | 0.0 | 90.49 Neigh | 0.025071 | 0.025071 | 0.025071 | 0.0 | 1.50 Comm | 0.033012 | 0.033012 | 0.033012 | 0.0 | 1.98 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.05 Other | | 0.09958 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37114 ave 37114 max 37114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37114 Ave neighs/atom = 319.948 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642847 -508.15339 -508.15339 -5.8888643 456.57511 -454.88765 -19.354054 -508.15339 0 1642900 -508.15352 -508.15352 8.578911 8.3191361 8.8132222 8.6043745 -508.15352 0 1643000 -508.15353 -508.15353 0.65259429 0.94569119 1.0712232 -0.059131516 -508.15353 0 1643100 -508.15353 -508.15353 0.019832373 -0.020099329 0.025965226 0.053631221 -508.15353 0 1643200 -508.15353 -508.15353 0.0037130876 -0.010958518 -0.068934912 0.091032693 -508.15353 0 1643300 -508.15353 -508.15353 -5.4764257e-06 2.1332724e-05 2.2680014e-05 -6.0442016e-05 -508.15353 0 1643400 -508.15353 -508.15353 1.1991627e-07 2.0004386e-07 1.2682886e-07 3.2876105e-08 -508.15353 0 1643419 -508.15353 -508.15353 5.6342518e-08 2.8079601e-08 7.9843487e-08 6.1104465e-08 -508.15353 0 Loop time of 1.19427 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.153391657 -508.153525236 -508.153525236 Force two-norm initial, final = 0.510036 8.25211e-11 Force max component initial, final = 0.360184 6.30017e-11 Final line search alpha, max atom move = 1 6.30017e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0937 | 1.0937 | 1.0937 | 0.0 | 91.58 Neigh | 0.0049796 | 0.0049796 | 0.0049796 | 0.0 | 0.42 Comm | 0.022908 | 0.022908 | 0.022908 | 0.0 | 1.92 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.05 Other | | 0.07189 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37094 ave 37094 max 37094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37094 Ave neighs/atom = 319.776 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 : 1643419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643419 -508.09705 -508.09705 66.889037 322.23524 -381.36939 259.80126 -508.09705 0 1643500 -508.09775 -508.09775 -9.527032 -8.6801641 -6.6525826 -13.248349 -508.09775 0 1643600 -508.09775 -508.09775 0.11578017 0.81264832 -0.30130833 -0.16399949 -508.09775 0 1643700 -508.09775 -508.09775 0.024872312 0.04026588 0.030043282 0.0043077735 -508.09775 0 1643800 -508.09775 -508.09775 8.8313393e-05 -8.1925497e-05 0.00019953303 0.00014733264 -508.09775 0 1643900 -508.09775 -508.09775 -9.0429907e-08 -3.7673609e-08 -1.3304407e-07 -1.0057205e-07 -508.09775 0 1644000 -508.09775 -508.09775 -1.5515376e-10 -5.6899256e-09 2.0135818e-09 3.2108826e-09 -508.09775 0 1644035 -508.09775 -508.09775 -1.3601354e-09 -3.7210332e-10 -3.0448886e-09 -6.6341435e-10 -508.09775 0 Loop time of 1.31084 on 1 procs for 616 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.097053725 -508.097754191 -508.097754191 Force two-norm initial, final = 0.459125 2.82047e-12 Force max component initial, final = 0.300856 2.40274e-12 Final line search alpha, max atom move = 1 2.40274e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.174 | 1.174 | 1.174 | 0.0 | 89.56 Neigh | 0.032335 | 0.032335 | 0.032335 | 0.0 | 2.47 Comm | 0.026374 | 0.026374 | 0.026374 | 0.0 | 2.01 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.05 Other | | 0.07736 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37122 ave 37122 max 37122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37122 Ave neighs/atom = 320.017 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644035 -508.02052 -508.02052 147.02004 145.85735 -279.81213 575.01491 -508.02052 0 1644100 -508.02256 -508.02256 -13.866352 -1.6782703 -27.54334 -12.377446 -508.02256 0 1644200 -508.0226 -508.0226 3.0203856 6.7626199 0.3083109 1.9902261 -508.0226 0 1644300 -508.02261 -508.02261 -1.0161903 -1.8569734 0.30674935 -1.4983467 -508.02261 0 1644400 -508.02261 -508.02261 0.46677513 0.3890788 -0.16465539 1.175902 -508.02261 0 1644500 -508.02261 -508.02261 0.28117347 0.21694572 0.24024142 0.38633328 -508.02261 0 1644600 -508.02261 -508.02261 -0.012494689 -0.13024327 -0.078671077 0.17143028 -508.02261 0 1644700 -508.02261 -508.02261 -0.048052518 -0.043961032 -0.022348718 -0.077847805 -508.02261 0 1644800 -508.02261 -508.02261 0.00010104245 -0.0014918066 0.0010031165 0.00079181739 -508.02261 0 1644900 -508.02261 -508.02261 1.3492074e-06 1.5101985e-06 1.6663218e-06 8.711018e-07 -508.02261 0 1644990 -508.02261 -508.02261 1.3635562e-09 1.9855527e-09 -1.9370484e-09 4.0421642e-09 -508.02261 0 Loop time of 2.2326 on 1 procs for 955 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 = -508.020516511 -508.022606097 -508.022606097 Force two-norm initial, final = 0.553124 6.05696e-12 Force max component initial, final = 0.453665 3.18888e-12 Final line search alpha, max atom move = 1 3.18888e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0039 | 2.0039 | 2.0039 | 0.0 | 89.76 Neigh | 0.047467 | 0.047467 | 0.047467 | 0.0 | 2.13 Comm | 0.044605 | 0.044605 | 0.044605 | 0.0 | 2.00 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.05 Other | | 0.1353 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37122 ave 37122 max 37122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37122 Ave neighs/atom = 320.017 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644990 -507.92979 -507.92979 166.83964 -54.466605 -211.17872 766.16424 -507.92979 0 1645000 -507.93217 -507.93217 107.40619 28.667063 394.53764 -100.98614 -507.93217 0 1645100 -507.93282 -507.93282 -0.52970101 -0.63796292 -0.40116651 -0.54997361 -507.93282 0 1645200 -507.93282 -507.93282 0.10599254 0.39024264 0.55202533 -0.62429034 -507.93282 0 1645300 -507.93282 -507.93282 0.092395081 0.20310239 0.0071579767 0.066924872 -507.93282 0 1645400 -507.93282 -507.93282 0.014670565 0.013466159 0.016815011 0.013730526 -507.93282 0 1645500 -507.93282 -507.93282 -9.29249e-06 8.8068905e-05 -4.9695953e-05 -6.6250422e-05 -507.93282 0 1645600 -507.93282 -507.93282 -5.7623513e-06 -5.7256115e-06 -5.0357491e-06 -6.5256933e-06 -507.93282 0 1645700 -507.93282 -507.93282 -4.9123401e-09 -1.4128384e-09 -1.0866381e-08 -2.457801e-09 -507.93282 0 1645772 -507.93282 -507.93282 3.8636135e-10 2.9723056e-09 -1.0071645e-10 -1.7125051e-09 -507.93282 0 Loop time of 1.91342 on 1 procs for 782 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 = -507.929789418 -507.93281996 -507.93281996 Force two-norm initial, final = 0.670937 4.73886e-12 Force max component initial, final = 0.6046 2.34625e-12 Final line search alpha, max atom move = 1 2.34625e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7255 | 1.7255 | 1.7255 | 0.0 | 90.18 Neigh | 0.041379 | 0.041379 | 0.041379 | 0.0 | 2.16 Comm | 0.036158 | 0.036158 | 0.036158 | 0.0 | 1.89 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.05 Other | | 0.1092 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37166 ave 37166 max 37166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37166 Ave neighs/atom = 320.397 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 : 1645772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645772 -507.82694 -507.82694 115.14079 -256.27852 -199.96219 801.66306 -507.82694 0 1645800 -507.8297 -507.8297 109.81146 48.260398 151.64872 129.52525 -507.8297 0 1645900 -507.8299 -507.8299 -13.132506 -12.367057 -14.241908 -12.788554 -507.8299 0 1646000 -507.82991 -507.82991 0.013791742 -3.6817471 0.46711473 3.2560076 -507.82991 0 1646100 -507.82991 -507.82991 -1.0548037 -1.4240188 0.091188242 -1.8315807 -507.82991 0 1646200 -507.82991 -507.82991 -0.0099850374 0.0087443999 -0.058183688 0.019484176 -507.82991 0 1646300 -507.82991 -507.82991 -0.0011519146 -0.012054777 0.0040780903 0.0045209429 -507.82991 0 1646400 -507.82991 -507.82991 -0.0011072232 -0.00021260534 -0.0062375492 0.003128485 -507.82991 0 1646500 -507.82991 -507.82991 -9.3808021e-05 -0.0010063335 0.00090746291 -0.00018255345 -507.82991 0 1646600 -507.82991 -507.82991 3.8064723e-07 2.4988314e-07 3.8307887e-07 5.0897969e-07 -507.82991 0 1646677 -507.82991 -507.82991 1.3812991e-10 2.8889194e-10 6.6990462e-09 -6.5735484e-09 -507.82991 0 Loop time of 2.08844 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 = -507.826938 -507.829914705 -507.829914705 Force two-norm initial, final = 0.721586 1.11492e-11 Force max component initial, final = 0.632766 5.28881e-12 Final line search alpha, max atom move = 1 5.28881e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7975 | 1.7975 | 1.7975 | 0.0 | 86.07 Neigh | 0.12229 | 0.12229 | 0.12229 | 0.0 | 5.86 Comm | 0.045385 | 0.045385 | 0.045385 | 0.0 | 2.17 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.05 Other | | 0.122 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37182 ave 37182 max 37182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37182 Ave neighs/atom = 320.534 Neighbor list builds = 142 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 : 1646677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646677 -507.71275 -507.71275 111.34632 -367.60241 -161.93283 863.5742 -507.71275 0 1646700 -507.71577 -507.71577 49.013329 243.56288 -158.34284 61.819952 -507.71577 0 1646800 -507.71613 -507.71613 1.8660518 1.9517787 1.2370577 2.4093189 -507.71613 0 1646900 -507.71613 -507.71613 0.059836032 -0.086580869 0.39692332 -0.13083435 -507.71613 0 1647000 -507.71613 -507.71613 -0.40188828 -0.96922584 0.18411847 -0.42055748 -507.71613 0 1647100 -507.71613 -507.71613 -0.0026294102 0.018672674 0.028067089 -0.054627994 -507.71613 0 1647200 -507.71613 -507.71613 -4.9699876e-06 -1.0730884e-05 -3.7038417e-06 -4.7523675e-07 -507.71613 0 1647281 -507.71613 -507.71613 1.7883704e-06 1.9731101e-06 2.3421301e-06 1.0498709e-06 -507.71613 0 Loop time of 1.36485 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.712754002 -507.716132108 -507.716132108 Force two-norm initial, final = 0.790787 2.75217e-09 Force max component initial, final = 0.681775 1.84944e-09 Final line search alpha, max atom move = 1 1.84944e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2075 | 1.2075 | 1.2075 | 0.0 | 88.47 Neigh | 0.047117 | 0.047117 | 0.047117 | 0.0 | 3.45 Comm | 0.028231 | 0.028231 | 0.028231 | 0.0 | 2.07 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.05 Other | | 0.08121 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647281 -507.59449 -507.59449 162.59372 -408.43431 -100.58277 996.79825 -507.59449 0 1647300 -507.59866 -507.59866 -217.39773 -514.01845 25.948938 -164.12367 -507.59866 0 1647400 -507.59929 -507.59929 -4.4456713 2.8279797 6.8706732 -23.035667 -507.59929 0 1647500 -507.5993 -507.5993 2.102215 1.6341417 2.0117977 2.6607057 -507.5993 0 1647600 -507.5993 -507.5993 2.8161876 1.9453915 2.3429578 4.1602134 -507.5993 0 1647700 -507.5993 -507.5993 0.20095885 -0.099313552 0.19311562 0.50907447 -507.5993 0 1647800 -507.5993 -507.5993 0.28747904 -0.37947518 0.32075872 0.92115357 -507.5993 0 1647900 -507.5993 -507.5993 -0.33344847 -0.17030432 -0.35670217 -0.47333891 -507.5993 0 1648000 -507.5993 -507.5993 -0.049225038 -0.091084853 -0.046190609 -0.010399652 -507.5993 0 1648100 -507.5993 -507.5993 -0.00035584341 0.0019261719 -0.0045899285 0.0015962264 -507.5993 0 1648200 -507.5993 -507.5993 -2.1056425e-07 1.755818e-07 -8.2443712e-08 -7.2483085e-07 -507.5993 0 1648300 -507.5993 -507.5993 -7.1882721e-09 5.5493184e-08 -9.8327784e-08 2.1269783e-08 -507.5993 0 1648352 -507.5993 -507.5993 2.2436167e-09 -6.4661777e-10 5.1699973e-09 2.2074707e-09 -507.5993 0 Loop time of 2.62595 on 1 procs for 1071 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 = -507.594491205 -507.59929771 -507.59929771 Force two-norm initial, final = 0.900298 5.38504e-12 Force max component initial, final = 0.787136 4.08361e-12 Final line search alpha, max atom move = 1 4.08361e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.342 | 2.342 | 2.342 | 0.0 | 89.19 Neigh | 0.051272 | 0.051272 | 0.051272 | 0.0 | 1.95 Comm | 0.058681 | 0.058681 | 0.058681 | 0.0 | 2.23 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 0.05 Other | | 0.1724 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648352 -507.48409 -507.48409 145.86543 -478.5872 -84.212614 1000.3961 -507.48409 0 1648400 -507.48911 -507.48911 -87.933357 11.157467 -56.881672 -218.07587 -507.48911 0 1648500 -507.48926 -507.48926 -0.3949247 -0.2399115 -0.48059136 -0.46427123 -507.48926 0 1648600 -507.48926 -507.48926 0.091234109 0.24820313 -0.079624508 0.1051237 -507.48926 0 1648700 -507.48926 -507.48926 0.31579024 0.30828593 0.1709939 0.46809091 -507.48926 0 1648800 -507.48926 -507.48926 -0.00021617299 -0.006295295 -0.0021053003 0.0077520763 -507.48926 0 1648900 -507.48926 -507.48926 4.1503948e-06 -2.8901889e-07 1.1137589e-05 1.6026145e-06 -507.48926 0 1649000 -507.48926 -507.48926 1.0855595e-08 9.2064729e-09 1.1681625e-08 1.1678686e-08 -507.48926 0 1649100 -507.48926 -507.48926 -8.7328607e-09 -1.0862781e-08 -9.0565847e-09 -6.2792163e-09 -507.48926 0 1649200 -507.48926 -507.48926 3.0094415e-10 6.3166215e-10 3.1581173e-10 -4.4641438e-11 -507.48926 0 Loop time of 2.23036 on 1 procs for 848 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 = -507.484090916 -507.489260205 -507.489260205 Force two-norm initial, final = 0.927423 1.24349e-12 Force max component initial, final = 0.790248 5.36279e-13 Final line search alpha, max atom move = 1 5.36279e-13 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9847 | 1.9847 | 1.9847 | 0.0 | 88.99 Neigh | 0.051873 | 0.051873 | 0.051873 | 0.0 | 2.33 Comm | 0.03945 | 0.03945 | 0.03945 | 0.0 | 1.77 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.04 Other | | 0.1531 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 1649200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649200 -507.38465 -507.38465 22.905341 -598.74618 -125.9356 793.39781 -507.38465 0 1649300 -507.38829 -507.38829 1.2727266 -0.7024676 3.1678053 1.3528422 -507.38829 0 1649400 -507.38829 -507.38829 -0.47661637 -0.55653908 0.62501318 -1.4983232 -507.38829 0 1649500 -507.38829 -507.38829 -0.34352386 -1.5502265 0.12215308 0.39750189 -507.38829 0 1649600 -507.38829 -507.38829 0.29062787 0.78816103 0.99378126 -0.91005868 -507.38829 0 1649700 -507.38829 -507.38829 0.0043000788 0.0078691898 0.0017163837 0.0033146628 -507.38829 0 1649800 -507.38829 -507.38829 7.9993845e-05 0.00028393091 0.00019624929 -0.00024019867 -507.38829 0 1649900 -507.38829 -507.38829 1.4215998e-07 -2.1757467e-06 3.9460004e-06 -1.3437738e-06 -507.38829 0 1650000 -507.38829 -507.38829 -1.3863014e-09 8.9254617e-09 -2.1839333e-09 -1.0900433e-08 -507.38829 0 1650022 -507.38829 -507.38829 5.9015301e-09 1.5849439e-08 1.1172695e-09 7.3788209e-10 -507.38829 0 Loop time of 1.94119 on 1 procs for 822 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 = -507.384651957 -507.388289385 -507.388289385 Force two-norm initial, final = 0.832051 1.39058e-11 Force max component initial, final = 0.626961 1.25303e-11 Final line search alpha, max atom move = 1 1.25303e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7322 | 1.7322 | 1.7322 | 0.0 | 89.24 Neigh | 0.069659 | 0.069659 | 0.069659 | 0.0 | 3.59 Comm | 0.034949 | 0.034949 | 0.034949 | 0.0 | 1.80 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.05 Other | | 0.1032 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650022 -507.29445 -507.29445 -57.175544 -630.41223 -150.36429 609.24989 -507.29445 0 1650100 -507.29683 -507.29683 -27.475395 -44.931608 -24.415019 -13.079558 -507.29683 0 1650200 -507.29687 -507.29687 6.6980343 2.1570468 13.373739 4.5633169 -507.29687 0 1650300 -507.29687 -507.29687 -0.09909609 -0.31883923 -0.38511402 0.40666498 -507.29687 0 1650400 -507.29687 -507.29687 0.0024907683 0.35702586 -0.35620007 0.0066465186 -507.29687 0 1650500 -507.29687 -507.29687 -9.5220477e-05 -8.4757652e-05 -0.00011762926 -8.327452e-05 -507.29687 0 1650600 -507.29687 -507.29687 9.3420981e-07 1.7522536e-07 5.4409278e-07 2.0833113e-06 -507.29687 0 1650605 -507.29687 -507.29687 -8.6219156e-07 -8.9888025e-06 -1.7976725e-05 2.4378953e-05 -507.29687 0 Loop time of 1.28894 on 1 procs for 583 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 = -507.294445307 -507.296873398 -507.296873398 Force two-norm initial, final = 0.734779 2.50607e-08 Force max component initial, final = 0.498296 1.9268e-08 Final line search alpha, max atom move = 1 1.9268e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1582 | 1.1582 | 1.1582 | 0.0 | 89.86 Neigh | 0.034162 | 0.034162 | 0.034162 | 0.0 | 2.65 Comm | 0.024622 | 0.024622 | 0.024622 | 0.0 | 1.91 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.05 Other | | 0.07112 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650605 -507.21549 -507.21549 -90.721841 -580.36139 -158.91699 467.11285 -507.21549 0 1650700 -507.21706 -507.21706 -18.129671 -46.491448 -2.6481246 -5.2494411 -507.21706 0 1650800 -507.21707 -507.21707 -0.20297278 2.285062 -1.9526498 -0.94133057 -507.21707 0 1650900 -507.21707 -507.21707 -0.062249038 -0.19338414 0.42352896 -0.41689194 -507.21707 0 1651000 -507.21707 -507.21707 0.00014755374 -0.0048607175 -0.00087516395 0.0061785427 -507.21707 0 1651100 -507.21707 -507.21707 -1.6472963e-06 0.00037838859 -0.00029424813 -8.9082354e-05 -507.21707 0 1651200 -507.21707 -507.21707 -7.5124166e-09 -9.3912707e-08 1.4002665e-08 5.7372793e-08 -507.21707 0 1651238 -507.21707 -507.21707 2.8057113e-09 3.3954136e-09 3.4935969e-09 1.5281235e-09 -507.21707 0 Loop time of 1.50117 on 1 procs for 633 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.215491802 -507.217065652 -507.217065652 Force two-norm initial, final = 0.626812 6.03011e-12 Force max component initial, final = 0.458818 2.76211e-12 Final line search alpha, max atom move = 1 2.76211e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.315 | 1.315 | 1.315 | 0.0 | 87.60 Neigh | 0.062574 | 0.062574 | 0.062574 | 0.0 | 4.17 Comm | 0.031743 | 0.031743 | 0.031743 | 0.0 | 2.11 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.05 Other | | 0.09088 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 Neighbor list builds = 75 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 : 1651238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651238 -507.15071 -507.15071 -83.788782 -453.15813 -158.76484 360.55663 -507.15071 0 1651300 -507.15165 -507.15165 6.6730465 9.9797225 8.5977533 1.4416639 -507.15165 0 1651400 -507.15168 -507.15168 1.0056038 0.97821544 0.82277748 1.2158185 -507.15168 0 1651500 -507.15168 -507.15168 0.0059933291 -0.073064692 0.16781942 -0.076774746 -507.15168 0 1651600 -507.15168 -507.15168 5.6302963e-07 -0.00013910823 7.8652039e-05 6.2145276e-05 -507.15168 0 1651700 -507.15168 -507.15168 -9.6982459e-09 -1.2098255e-07 -7.6781798e-08 1.6866961e-07 -507.15168 0 1651800 -507.15168 -507.15168 3.3725986e-09 5.6680311e-10 -7.7317851e-12 9.5587245e-09 -507.15168 0 1651845 -507.15168 -507.15168 -3.5507551e-09 -1.2962227e-08 -8.9354668e-09 1.1245429e-08 -507.15168 0 Loop time of 1.40213 on 1 procs for 607 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 = -507.150709213 -507.151678864 -507.151678864 Force two-norm initial, final = 0.494007 1.6151e-11 Force max component initial, final = 0.358302 1.02513e-11 Final line search alpha, max atom move = 1 1.02513e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2332 | 1.2332 | 1.2332 | 0.0 | 87.95 Neigh | 0.057414 | 0.057414 | 0.057414 | 0.0 | 4.09 Comm | 0.028887 | 0.028887 | 0.028887 | 0.0 | 2.06 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.05 Other | | 0.08179 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 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 : 1651845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651845 -507.10288 -507.10288 -47.767905 -272.89923 -146.76849 276.36401 -507.10288 0 1651900 -507.10341 -507.10341 2.1992571 5.9263818 1.4758373 -0.80444764 -507.10341 0 1652000 -507.10342 -507.10342 1.3624872 1.5482743 0.89639695 1.6427903 -507.10342 0 1652100 -507.10342 -507.10342 -0.1120197 -0.0081116739 -0.2002074 -0.12774002 -507.10342 0 1652200 -507.10342 -507.10342 -0.5143796 -0.56229014 -0.41765332 -0.56319534 -507.10342 0 1652300 -507.10342 -507.10342 -1.4506459e-05 0.00076203602 -0.00091269652 0.00010714112 -507.10342 0 1652400 -507.10342 -507.10342 -6.6516319e-07 5.0086021e-06 -9.1275586e-06 2.1234669e-06 -507.10342 0 1652500 -507.10342 -507.10342 7.7715703e-09 1.3201052e-08 -2.1985573e-10 1.0333514e-08 -507.10342 0 1652600 -507.10342 -507.10342 2.8450614e-09 5.3563189e-10 1.3684058e-08 -5.6845054e-09 -507.10342 0 1652602 -507.10342 -507.10342 1.2207917e-10 1.215635e-09 -3.8281993e-09 2.9788018e-09 -507.10342 0 Loop time of 1.92528 on 1 procs for 757 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 = -507.102879243 -507.103419135 -507.103419135 Force two-norm initial, final = 0.343369 5.33342e-12 Force max component initial, final = 0.218539 3.02747e-12 Final line search alpha, max atom move = 1 3.02747e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7365 | 1.7365 | 1.7365 | 0.0 | 90.20 Neigh | 0.020991 | 0.020991 | 0.020991 | 0.0 | 1.09 Comm | 0.046211 | 0.046211 | 0.046211 | 0.0 | 2.40 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.05 Other | | 0.1204 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652602 -507.07363 -507.07363 -5.7657103 -101.59104 -110.69467 194.98858 -507.07363 0 1652700 -507.07386 -507.07386 -0.78886626 -1.9393376 -0.22688611 -0.2003751 -507.07386 0 1652800 -507.07386 -507.07386 0.23317044 0.41590258 0.28264045 0.00096828914 -507.07386 0 1652900 -507.07386 -507.07386 -0.083724814 -0.27994182 -0.11102605 0.13979343 -507.07386 0 1653000 -507.07386 -507.07386 -0.00060263491 0.00056473548 -0.013067922 0.010695282 -507.07386 0 1653100 -507.07386 -507.07386 -4.0907225e-06 -4.0029095e-06 -4.7901462e-06 -3.4791117e-06 -507.07386 0 1653200 -507.07386 -507.07386 -5.5767938e-08 3.5179009e-08 -1.1677823e-07 -8.5704592e-08 -507.07386 0 1653300 -507.07386 -507.07386 8.7215365e-09 3.1414974e-08 -1.8132093e-08 1.2881728e-08 -507.07386 0 1653388 -507.07386 -507.07386 2.4012672e-09 1.0137871e-11 2.3412477e-09 4.8524161e-09 -507.07386 0 Loop time of 1.95731 on 1 procs for 786 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 = -507.073625715 -507.073859226 -507.073859226 Force two-norm initial, final = 0.204903 4.86359e-12 Force max component initial, final = 0.154206 3.8375e-12 Final line search alpha, max atom move = 1 3.8375e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7442 | 1.7442 | 1.7442 | 0.0 | 89.11 Neigh | 0.052889 | 0.052889 | 0.052889 | 0.0 | 2.70 Comm | 0.038248 | 0.038248 | 0.038248 | 0.0 | 1.95 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.05 Other | | 0.1207 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1653388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653388 -507.06261 -507.06261 12.891926 -0.91957485 -56.274174 95.869527 -507.06261 0 1653400 -507.06264 -507.06264 13.901467 22.030636 12.180739 7.4930274 -507.06264 0 1653500 -507.06265 -507.06265 0.81119755 0.94590266 1.8111853 -0.32349535 -507.06265 0 1653600 -507.06265 -507.06265 -0.00037323217 -0.00033561857 -0.00024809576 -0.00053598219 -507.06265 0 1653700 -507.06265 -507.06265 8.7440111e-05 0.00010732152 1.9195621e-05 0.00013580319 -507.06265 0 1653800 -507.06265 -507.06265 1.8171311e-07 -3.4647382e-06 3.9815753e-06 2.8302195e-08 -507.06265 0 1653900 -507.06265 -507.06265 3.1207335e-08 3.3882823e-08 3.7429057e-08 2.2310125e-08 -507.06265 0 1653979 -507.06265 -507.06265 -1.1209786e-09 5.2545619e-10 -2.7778652e-09 -1.1105268e-09 -507.06265 0 Loop time of 1.39732 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.062607391 -507.062649197 -507.062649197 Force two-norm initial, final = 0.0913461 2.942e-12 Force max component initial, final = 0.0758249 2.19719e-12 Final line search alpha, max atom move = 1 2.19719e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2647 | 1.2647 | 1.2647 | 0.0 | 90.51 Neigh | 0.011137 | 0.011137 | 0.011137 | 0.0 | 0.80 Comm | 0.028279 | 0.028279 | 0.028279 | 0.0 | 2.02 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.05 Other | | 0.09232 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653979 -507.06936 -507.06936 31.192626 99.218431 4.2031656 -9.8437186 -507.06936 0 1654000 -507.06938 -507.06938 -2.8547455 -0.83388533 1.4489443 -9.1792954 -507.06938 0 1654100 -507.06938 -507.06938 -0.74278326 0.77672151 -1.2570497 -1.7480216 -507.06938 0 1654200 -507.06938 -507.06938 0.61060526 0.18036574 1.5911959 0.060254192 -507.06938 0 1654300 -507.06938 -507.06938 -0.00088109518 -0.038154988 -0.0059443037 0.041456006 -507.06938 0 1654400 -507.06938 -507.06938 -0.0014190091 0.00020388813 0.00072668848 -0.005187604 -507.06938 0 1654500 -507.06938 -507.06938 -1.278099e-06 -8.9688279e-07 -1.6734391e-06 -1.2639751e-06 -507.06938 0 1654600 -507.06938 -507.06938 -1.0545222e-08 1.4575592e-09 -1.0866352e-08 -2.2226874e-08 -507.06938 0 1654607 -507.06938 -507.06938 2.1054038e-09 -6.3610784e-09 6.4136932e-09 6.2635967e-09 -507.06938 0 Loop time of 1.44068 on 1 procs for 628 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 = -507.069359423 -507.069376756 -507.069376756 Force two-norm initial, final = 0.0814785 9.10381e-12 Force max component initial, final = 0.0784774 5.07305e-12 Final line search alpha, max atom move = 1 5.07305e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3101 | 1.3101 | 1.3101 | 0.0 | 90.93 Neigh | 0.0090103 | 0.0090103 | 0.0090103 | 0.0 | 0.63 Comm | 0.028142 | 0.028142 | 0.028142 | 0.0 | 1.95 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.06 Other | | 0.09248 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654607 -507.09556 -507.09556 34.093826 182.4321 57.364782 -137.5154 -507.09556 0 1654700 -507.09574 -507.09574 -0.56834707 -0.56742252 -0.32317673 -0.81444196 -507.09574 0 1654800 -507.09574 -507.09574 -0.1667203 -0.040730919 -0.23023538 -0.22919459 -507.09574 0 1654900 -507.09574 -507.09574 -0.069357174 0.015122108 -0.19714252 -0.026051107 -507.09574 0 1654974 -507.09574 -507.09574 0.0087898437 0.083519048 -0.059446493 0.0022969758 -507.09574 0 Loop time of 0.798729 on 1 procs for 367 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.095555263 -507.095741003 -507.095741003 Force two-norm initial, final = 0.195587 9.40554e-05 Force max component initial, final = 0.144296 6.60537e-05 Final line search alpha, max atom move = 1 6.60537e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70779 | 0.70779 | 0.70779 | 0.0 | 88.62 Neigh | 0.027195 | 0.027195 | 0.027195 | 0.0 | 3.40 Comm | 0.016572 | 0.016572 | 0.016572 | 0.0 | 2.07 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.05 Other | | 0.04664 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 1654974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654974 -507.14271 -507.14271 47.043114 316.11823 91.229067 -266.21796 -507.14271 0 1655000 -507.14321 -507.14321 20.095819 21.617724 14.689729 23.980005 -507.14321 0 1655100 -507.14325 -507.14325 -0.27610557 -0.36740141 -0.36190913 -0.099006162 -507.14325 0 1655200 -507.14325 -507.14325 0.076076957 0.30214624 0.026222432 -0.1001378 -507.14325 0 1655300 -507.14325 -507.14325 -0.0036039792 -0.0041765078 -0.0050323258 -0.001603104 -507.14325 0 1655400 -507.14325 -507.14325 -4.3528196e-08 -6.9407589e-07 4.3276033e-07 1.3073097e-07 -507.14325 0 1655500 -507.14325 -507.14325 7.3740865e-09 5.428565e-09 -1.7105034e-09 1.8404198e-08 -507.14325 0 1655537 -507.14325 -507.14325 2.7326284e-10 -9.5259414e-09 -3.6766177e-09 1.4022348e-08 -507.14325 0 Loop time of 1.16323 on 1 procs for 563 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 = -507.142708657 -507.14324717 -507.14324717 Force two-norm initial, final = 0.348716 1.42384e-11 Force max component initial, final = 0.250022 1.10908e-11 Final line search alpha, max atom move = 1 1.10908e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0371 | 1.0371 | 1.0371 | 0.0 | 89.16 Neigh | 0.03247 | 0.03247 | 0.03247 | 0.0 | 2.79 Comm | 0.024076 | 0.024076 | 0.024076 | 0.0 | 2.07 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.05 Other | | 0.06883 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1655537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655537 -507.21011 -507.21011 56.495458 459.9036 102.97303 -393.39026 -507.21011 0 1655600 -507.21114 -507.21114 -31.204811 -38.550678 -33.118234 -21.945521 -507.21114 0 1655700 -507.21117 -507.21117 0.88124735 -2.0436128 -0.099774178 4.7871291 -507.21117 0 1655800 -507.21117 -507.21117 1.8681561 0.26597749 0.77985661 4.5586343 -507.21117 0 1655900 -507.21117 -507.21117 1.6515198 -1.3271549 3.4909411 2.7907732 -507.21117 0 1656000 -507.21117 -507.21117 0.0004162439 0.00069206215 -0.00082803677 0.0013847063 -507.21117 0 1656100 -507.21117 -507.21117 6.0447048e-06 -2.5872832e-06 -6.7972803e-06 2.7518678e-05 -507.21117 0 1656200 -507.21117 -507.21117 -5.3693703e-08 -5.7484143e-09 -1.403278e-07 -1.5004892e-08 -507.21117 0 1656253 -507.21117 -507.21117 1.8591983e-09 2.4271624e-09 8.4643564e-10 2.303997e-09 -507.21117 0 Loop time of 1.5492 on 1 procs for 716 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 = -507.210113142 -507.211167502 -507.211167502 Force two-norm initial, final = 0.503841 3.27155e-12 Force max component initial, final = 0.363704 1.91897e-12 Final line search alpha, max atom move = 1 1.91897e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3757 | 1.3757 | 1.3757 | 0.0 | 88.80 Neigh | 0.033935 | 0.033935 | 0.033935 | 0.0 | 2.19 Comm | 0.02991 | 0.02991 | 0.02991 | 0.0 | 1.93 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.05 Other | | 0.1087 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37410 ave 37410 max 37410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37410 Ave neighs/atom = 322.5 Neighbor list builds = 47 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 : 1656253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656253 -507.29551 -507.29551 50.156742 565.63363 107.41391 -522.57732 -507.29551 0 1656300 -507.29718 -507.29718 1.856315 11.541169 -17.598124 11.6259 -507.29718 0 1656400 -507.29724 -507.29724 4.1386381 5.3646598 4.413817 2.6374375 -507.29724 0 1656500 -507.29724 -507.29724 3.3489723 4.7716339 5.2174964 0.057786561 -507.29724 0 1656600 -507.29725 -507.29725 0.69609241 3.4190445 -0.87734347 -0.45342384 -507.29725 0 1656700 -507.29725 -507.29725 -0.0029854438 -0.13624137 0.10233962 0.024945415 -507.29725 0 1656800 -507.29725 -507.29725 0.12772883 0.15378911 0.038776185 0.1906212 -507.29725 0 1656900 -507.29725 -507.29725 0.035106219 0.067678568 0.036283966 0.0013561218 -507.29725 0 1657000 -507.29725 -507.29725 -4.1261091e-05 0.0004342168 0.00062484712 -0.0011828472 -507.29725 0 1657100 -507.29725 -507.29725 -1.2223065e-06 -1.3440854e-06 -1.0793236e-06 -1.2435106e-06 -507.29725 0 1657200 -507.29725 -507.29725 -3.7886673e-08 -3.6213762e-08 -3.1118981e-08 -4.6327275e-08 -507.29725 0 1657263 -507.29725 -507.29725 2.113443e-09 -3.4977109e-10 4.4580264e-09 2.2320738e-09 -507.29725 0 Loop time of 2.38339 on 1 procs for 1010 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 = -507.295511386 -507.297246201 -507.297246201 Force two-norm initial, final = 0.638302 5.16029e-12 Force max component initial, final = 0.447254 3.52467e-12 Final line search alpha, max atom move = 1 3.52467e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1277 | 2.1277 | 2.1277 | 0.0 | 89.27 Neigh | 0.057572 | 0.057572 | 0.057572 | 0.0 | 2.42 Comm | 0.069134 | 0.069134 | 0.069134 | 0.0 | 2.90 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.05 Other | | 0.1276 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 1657263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657263 -507.39618 -507.39618 17.439571 613.23802 106.46302 -667.38232 -507.39618 0 1657300 -507.39867 -507.39867 13.003452 0.18378972 44.798758 -5.9721931 -507.39867 0 1657400 -507.39882 -507.39882 3.244135 1.8711911 8.7932284 -0.93201439 -507.39882 0 1657500 -507.39882 -507.39882 0.33351379 -0.3383572 2.7642115 -1.4253129 -507.39882 0 1657600 -507.39882 -507.39882 -0.096363583 -0.007025195 -0.11302176 -0.16904379 -507.39882 0 1657700 -507.39882 -507.39882 -0.003931789 0.0054237627 -0.036663933 0.019444804 -507.39882 0 1657800 -507.39882 -507.39882 -4.1310972e-06 -1.4511136e-05 0.00017046879 -0.00016835094 -507.39882 0 1657900 -507.39882 -507.39882 9.048575e-05 2.6959687e-05 9.1318948e-05 0.00015317861 -507.39882 0 1658000 -507.39882 -507.39882 -8.9937063e-08 -3.458917e-07 -6.9716722e-08 1.4579723e-07 -507.39882 0 1658100 -507.39882 -507.39882 5.6114371e-10 1.3200915e-09 2.1859699e-12 3.6115365e-10 -507.39882 0 1658105 -507.39882 -507.39882 -1.486156e-09 -8.1293128e-10 -2.2973139e-09 -1.3482229e-09 -507.39882 0 Loop time of 1.91018 on 1 procs for 842 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 = -507.396183105 -507.398817178 -507.398817178 Force two-norm initial, final = 0.751178 2.49497e-12 Force max component initial, final = 0.527614 1.81595e-12 Final line search alpha, max atom move = 1 1.81595e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6923 | 1.6923 | 1.6923 | 0.0 | 88.59 Neigh | 0.054802 | 0.054802 | 0.054802 | 0.0 | 2.87 Comm | 0.035627 | 0.035627 | 0.035627 | 0.0 | 1.87 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.05 Other | | 0.1264 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 1658105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658105 -507.51011 -507.51011 -57.861502 592.54483 93.87768 -860.00702 -507.51011 0 1658200 -507.51404 -507.51404 5.3937116 6.3608402 5.3397254 4.4805693 -507.51404 0 1658300 -507.51406 -507.51406 -5.5772262 -13.63709 -2.8359143 -0.25867384 -507.51406 0 1658400 -507.51407 -507.51407 0.72825484 0.29472572 1.1598799 0.73015893 -507.51407 0 1658500 -507.51407 -507.51407 0.032041829 0.042177424 0.033754767 0.020193296 -507.51407 0 1658600 -507.51407 -507.51407 0.00062464036 0.00075454597 0.00077766419 0.00034171092 -507.51407 0 1658700 -507.51407 -507.51407 6.83071e-05 7.6073946e-05 7.3916119e-05 5.4931235e-05 -507.51407 0 1658800 -507.51407 -507.51407 2.8295442e-06 2.5280317e-06 3.8603142e-06 2.1002867e-06 -507.51407 0 1658881 -507.51407 -507.51407 2.2324055e-07 1.7182311e-07 2.427778e-07 2.5512074e-07 -507.51407 0 Loop time of 1.63743 on 1 procs for 776 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 = -507.510111402 -507.514066444 -507.514066444 Force two-norm initial, final = 0.865589 3.10313e-10 Force max component initial, final = 0.679747 2.01665e-10 Final line search alpha, max atom move = 1 2.01665e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4514 | 1.4514 | 1.4514 | 0.0 | 88.64 Neigh | 0.056021 | 0.056021 | 0.056021 | 0.0 | 3.42 Comm | 0.033876 | 0.033876 | 0.033876 | 0.0 | 2.07 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.05 Other | | 0.09509 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 Neighbor list builds = 75 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 : 1658881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658881 -507.63739 -507.63739 -184.07514 484.8314 59.431856 -1096.4887 -507.63739 0 1658900 -507.64212 -507.64212 37.351614 96.232243 37.051138 -21.228538 -507.64212 0 1659000 -507.64304 -507.64304 -0.34416301 -2.4359402 -16.816387 18.219838 -507.64304 0 1659100 -507.64305 -507.64305 -0.23094587 -0.59078299 0.064899167 -0.16695379 -507.64305 0 1659200 -507.64305 -507.64305 0.093616407 0.044917376 0.096284409 0.13964743 -507.64305 0 1659300 -507.64305 -507.64305 0.00089897788 0.0014277474 0.0021325629 -0.00086337666 -507.64305 0 1659304 -507.64305 -507.64305 -0.00021699479 -0.0002291982 -0.00024242295 -0.00017936323 -507.64305 0 Loop time of 0.965907 on 1 procs for 423 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.637386318 -507.643050775 -507.643050775 Force two-norm initial, final = 0.99273 3.11118e-07 Force max component initial, final = 0.866403 1.91495e-07 Final line search alpha, max atom move = 1 1.91495e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.816 | 0.816 | 0.816 | 0.0 | 84.48 Neigh | 0.068197 | 0.068197 | 0.068197 | 0.0 | 7.06 Comm | 0.032125 | 0.032125 | 0.032125 | 0.0 | 3.33 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.05 Other | | 0.049 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 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 : 1659304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659304 -507.77746 -507.77746 -225.04299 410.86783 61.68151 -1147.6783 -507.77746 0 1659400 -507.78276 -507.78276 -4.582456 -5.9969971 -0.63770966 -7.1126613 -507.78276 0 1659500 -507.78278 -507.78278 1.8026297 1.3846201 2.3577297 1.6655392 -507.78278 0 1659600 -507.78279 -507.78279 -0.15361564 -0.10770011 -0.17612014 -0.17702667 -507.78279 0 1659700 -507.78279 -507.78279 0.023737942 0.010671225 0.044270862 0.016271739 -507.78279 0 1659800 -507.78279 -507.78279 0.0024046334 0.0036896066 0.0013034219 0.0022208719 -507.78279 0 1659900 -507.78279 -507.78279 2.2628213e-05 8.4691461e-06 2.656136e-05 3.2854132e-05 -507.78279 0 1660000 -507.78279 -507.78279 7.2794493e-07 -4.4652458e-07 2.5248254e-06 1.0553397e-07 -507.78279 0 1660100 -507.78279 -507.78279 -5.104067e-09 -4.5143982e-09 -6.4941449e-09 -4.3036581e-09 -507.78279 0 1660108 -507.78279 -507.78279 -3.2417347e-09 -2.4828829e-09 -3.4102412e-09 -3.8320799e-09 -507.78279 0 Loop time of 1.83468 on 1 procs for 804 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 = -507.77746112 -507.782785348 -507.782785348 Force two-norm initial, final = 1.00844 5.53102e-12 Force max component initial, final = 0.906498 3.02716e-12 Final line search alpha, max atom move = 1 3.02716e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6119 | 1.6119 | 1.6119 | 0.0 | 87.86 Neigh | 0.082619 | 0.082619 | 0.082619 | 0.0 | 4.50 Comm | 0.035481 | 0.035481 | 0.035481 | 0.0 | 1.93 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.05 Other | | 0.1036 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37386 ave 37386 max 37386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37386 Ave neighs/atom = 322.293 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660108 -507.918 -507.918 -155.79156 397.66791 122.6159 -987.65849 -507.918 0 1660200 -507.92157 -507.92157 -49.534294 -55.659506 -17.087982 -75.855394 -507.92157 0 1660300 -507.92158 -507.92158 -0.70687179 -4.442892 -0.22338811 2.5456647 -507.92158 0 1660400 -507.92158 -507.92158 0.049306916 0.082249452 0.020674733 0.044996563 -507.92158 0 1660465 -507.92158 -507.92158 -4.4504875e-06 -0.00048592043 0.00053173067 -5.9161708e-05 -507.92158 0 Loop time of 0.92822 on 1 procs for 357 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 = -507.918004429 -507.921575979 -507.921575979 Force two-norm initial, final = 0.882713 2.15843e-06 Force max component initial, final = 0.779854 4.19776e-07 Final line search alpha, max atom move = 1 4.19776e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80325 | 0.80325 | 0.80325 | 0.0 | 86.54 Neigh | 0.049228 | 0.049228 | 0.049228 | 0.0 | 5.30 Comm | 0.017785 | 0.017785 | 0.017785 | 0.0 | 1.92 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.05 Other | | 0.05745 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37254 ave 37254 max 37254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37254 Ave neighs/atom = 321.155 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660465 -508.04722 -508.04722 -175.08653 265.91615 155.85936 -947.03508 -508.04722 0 1660500 -508.05018 -508.05018 -10.650849 -20.725113 -28.092553 16.865121 -508.05018 0 1660600 -508.05035 -508.05035 2.4507684 -8.9663203 7.0215984 9.2970271 -508.05035 0 1660700 -508.05035 -508.05035 1.1327171 1.1495182 1.0957457 1.1528874 -508.05035 0 1660800 -508.05035 -508.05035 0.3314806 0.63365694 0.25832969 0.10245518 -508.05035 0 1660900 -508.05035 -508.05035 -0.6393634 -0.46680969 -0.9299662 -0.52131429 -508.05035 0 1661000 -508.05035 -508.05035 -0.21454243 -0.19762038 -0.23467388 -0.21133304 -508.05035 0 1661100 -508.05035 -508.05035 -0.8268624 -1.0347434 -0.42720817 -1.0186356 -508.05035 0 1661200 -508.05035 -508.05035 -0.0035704478 0.08460335 -0.0095722534 -0.08574244 -508.05035 0 1661300 -508.05035 -508.05035 -0.0058845472 -0.0039682617 -0.0064402419 -0.0072451381 -508.05035 0 1661400 -508.05035 -508.05035 3.3675121e-05 0.00025572286 -0.00047686003 0.00032216253 -508.05035 0 1661500 -508.05035 -508.05035 1.0498179e-06 1.5533826e-06 9.6496669e-07 6.3110438e-07 -508.05035 0 1661600 -508.05035 -508.05035 2.060494e-09 1.9947547e-09 1.1952941e-08 -7.7662134e-09 -508.05035 0 1661611 -508.05035 -508.05035 6.5055883e-09 -1.3900505e-09 1.5059411e-08 5.8474045e-09 -508.05035 0 Loop time of 2.6008 on 1 procs for 1146 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 = -508.047216179 -508.05035196 -508.05035196 Force two-norm initial, final = 0.820263 1.41091e-11 Force max component initial, final = 0.74763 1.1886e-11 Final line search alpha, max atom move = 1 1.1886e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3083 | 2.3083 | 2.3083 | 0.0 | 88.75 Neigh | 0.068092 | 0.068092 | 0.068092 | 0.0 | 2.62 Comm | 0.053763 | 0.053763 | 0.053763 | 0.0 | 2.07 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.05 Other | | 0.169 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661611 -508.16271 -508.16271 -285.5983 -4.0177647 151.08984 -1003.867 -508.16271 0 1661700 -508.16601 -508.16601 -5.3099285 -53.443167 7.6615445 29.851837 -508.16601 0 1661800 -508.1661 -508.1661 1.7500086 15.297702 20.558069 -30.605745 -508.1661 0 1661900 -508.16611 -508.16611 -1.6525925 -2.7505512 -4.7268453 2.5196192 -508.16611 0 1662000 -508.16611 -508.16611 0.21273048 -0.2328963 -0.57740646 1.4484942 -508.16611 0 1662100 -508.16611 -508.16611 0.02587409 -0.050580257 0.16980797 -0.041605442 -508.16611 0 1662200 -508.16611 -508.16611 -0.27997623 -0.79770589 -0.10007442 0.057851621 -508.16611 0 1662300 -508.16611 -508.16611 0.010441632 -0.024123997 0.014673387 0.040775507 -508.16611 0 1662400 -508.16611 -508.16611 5.1189688e-06 4.3276859e-05 1.0084618e-05 -3.8004571e-05 -508.16611 0 1662466 -508.16611 -508.16611 3.0873602e-05 2.7863009e-05 3.3528727e-05 3.1229069e-05 -508.16611 0 Loop time of 2.06769 on 1 procs for 855 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 = -508.162710039 -508.16611459 -508.16611459 Force two-norm initial, final = 0.835975 4.35283e-08 Force max component initial, final = 0.79235 2.6456e-08 Final line search alpha, max atom move = 1 2.6456e-08 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7058 | 1.7058 | 1.7058 | 0.0 | 82.50 Neigh | 0.19006 | 0.19006 | 0.19006 | 0.0 | 9.19 Comm | 0.049378 | 0.049378 | 0.049378 | 0.0 | 2.39 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.05 Other | | 0.1212 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37230 ave 37230 max 37230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37230 Ave neighs/atom = 320.948 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 : 1662466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662466 -508.26362 -508.26362 -342.53781 -279.27374 194.61676 -942.95646 -508.26362 0 1662500 -508.26608 -508.26608 46.473376 14.759899 44.317226 80.343002 -508.26608 0 1662600 -508.26641 -508.26641 13.869939 11.743954 15.865572 14.000291 -508.26641 0 1662700 -508.26641 -508.26641 3.5184339 4.2480713 2.3488222 3.9584081 -508.26641 0 1662800 -508.26641 -508.26641 0.34503386 1.3255657 -1.4850163 1.1945522 -508.26641 0 1662900 -508.26641 -508.26641 0.11266977 0.0021939416 0.14777715 0.18803821 -508.26641 0 1663000 -508.26641 -508.26641 0.076043641 0.25443254 0.014542482 -0.040844095 -508.26641 0 1663100 -508.26641 -508.26641 0.0066462423 -0.015842343 0.0049271794 0.03085389 -508.26641 0 1663200 -508.26641 -508.26641 0.00046744446 -0.00028239309 0.00032801063 0.0013567158 -508.26641 0 1663300 -508.26641 -508.26641 4.0223467e-08 -1.4480732e-08 4.5810838e-08 8.9340294e-08 -508.26641 0 1663324 -508.26641 -508.26641 1.2975868e-08 9.6012114e-09 9.5725932e-09 1.97538e-08 -508.26641 0 Loop time of 1.82244 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 = -508.263624439 -508.266413241 -508.266413241 Force two-norm initial, final = 0.819883 2.70122e-11 Force max component initial, final = 0.744093 1.55889e-11 Final line search alpha, max atom move = 1 1.55889e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5964 | 1.5964 | 1.5964 | 0.0 | 87.60 Neigh | 0.073322 | 0.073322 | 0.073322 | 0.0 | 4.02 Comm | 0.039766 | 0.039766 | 0.039766 | 0.0 | 2.18 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.05 Other | | 0.1118 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 1663324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663324 -508.34334 -508.34334 -275.35365 -473.33648 304.93415 -657.65861 -508.34334 0 1663400 -508.34459 -508.34459 -2.8193344 7.0163612 -25.812055 10.337691 -508.34459 0 1663500 -508.34461 -508.34461 -0.082885151 -0.23029366 -2.635376 2.6170142 -508.34461 0 1663600 -508.34461 -508.34461 1.0764924 1.4958501 -3.8716083 5.6052355 -508.34461 0 1663700 -508.34461 -508.34461 0.00086940043 -0.014153804 0.030828382 -0.014066376 -508.34461 0 1663800 -508.34461 -508.34461 -7.197571e-05 5.1355351e-05 -0.00060358726 0.00033630478 -508.34461 0 1663900 -508.34461 -508.34461 -4.6181833e-07 -1.1992023e-06 -1.0100586e-06 8.2380591e-07 -508.34461 0 1664000 -508.34461 -508.34461 -2.2679791e-09 4.1574911e-09 -4.34214e-09 -6.6192885e-09 -508.34461 0 1664100 -508.34461 -508.34461 1.2150366e-09 2.5091426e-08 -2.1879013e-08 4.3269666e-10 -508.34461 0 1664133 -508.34461 -508.34461 -1.2503712e-08 -1.1898051e-08 -1.634818e-08 -9.2649038e-09 -508.34461 0 Loop time of 1.7503 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 = -508.343342605 -508.344610295 -508.344610295 Force two-norm initial, final = 0.697787 1.79038e-11 Force max component initial, final = 0.518836 1.28925e-11 Final line search alpha, max atom move = 1 1.28925e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5409 | 1.5409 | 1.5409 | 0.0 | 88.03 Neigh | 0.06043 | 0.06043 | 0.06043 | 0.0 | 3.45 Comm | 0.038216 | 0.038216 | 0.038216 | 0.0 | 2.18 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.06 Other | | 0.1096 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 1664133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664133 -508.39385 -508.39385 -147.9383 -566.50297 403.22422 -280.53615 -508.39385 0 1664200 -508.39414 -508.39414 -11.957068 -18.498109 -19.91536 2.5422642 -508.39414 0 1664300 -508.39415 -508.39415 -12.678493 -12.779675 -17.906758 -7.3490444 -508.39415 0 1664400 -508.39415 -508.39415 -2.9866559 -3.0508708 -0.87687705 -5.0322199 -508.39415 0 1664500 -508.39415 -508.39415 0.090027114 -0.088183655 0.15879885 0.19946614 -508.39415 0 1664600 -508.39415 -508.39415 0.20171892 -0.08994611 0.43222843 0.26287444 -508.39415 0 1664700 -508.39415 -508.39415 -0.002690638 -0.0018214503 -0.0037217659 -0.0025286977 -508.39415 0 1664800 -508.39415 -508.39415 0.00037902323 0.00042631862 0.00040298636 0.00030776472 -508.39415 0 1664900 -508.39415 -508.39415 -6.8618944e-08 -4.6435931e-08 -9.8016613e-08 -6.1404287e-08 -508.39415 0 1665000 -508.39415 -508.39415 -3.7914266e-08 -4.4959332e-08 -2.6295315e-08 -4.2488153e-08 -508.39415 0 1665094 -508.39415 -508.39415 1.7417374e-08 3.5136824e-08 -1.4451014e-09 1.8560398e-08 -508.39415 0 Loop time of 2.11486 on 1 procs for 961 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.393850111 -508.394152953 -508.394152953 Force two-norm initial, final = 0.594154 3.31464e-11 Force max component initial, final = 0.446845 2.77197e-11 Final line search alpha, max atom move = 1 2.77197e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8501 | 1.8501 | 1.8501 | 0.0 | 87.48 Neigh | 0.084383 | 0.084383 | 0.084383 | 0.0 | 3.99 Comm | 0.046731 | 0.046731 | 0.046731 | 0.0 | 2.21 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.05 Other | | 0.1323 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 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 : 1665094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665094 -508.4122 -508.4122 -4.2889214 -553.69401 463.67079 77.156448 -508.4122 0 1665100 -508.41235 -508.41235 -20.930684 -29.664059 -4.8707558 -28.257237 -508.41235 0 1665200 -508.41237 -508.41237 0.24691591 0.56621967 -0.049668198 0.22419626 -508.41237 0 1665300 -508.41237 -508.41237 0.20009869 0.41346665 0.0568015 0.13002791 -508.41237 0 1665301 -508.41237 -508.41237 -0.074873296 0.041202755 -0.20324096 -0.062581681 -508.41237 0 Loop time of 0.433725 on 1 procs for 207 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 = -508.41219869 -508.412368521 -508.412368521 Force two-norm initial, final = 0.574042 0.000176119 Force max component initial, final = 0.436704 0.000160259 Final line search alpha, max atom move = 1 0.000160259 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39171 | 0.39171 | 0.39171 | 0.0 | 90.31 Neigh | 0.0052261 | 0.0052261 | 0.0052261 | 0.0 | 1.20 Comm | 0.0089223 | 0.0089223 | 0.0089223 | 0.0 | 2.06 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.06 Other | | 0.02756 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665301 -508.39969 -508.39969 103.8317 -502.02925 492.44325 321.0811 -508.39969 0 1665400 -508.4001 -508.4001 -9.7772012 -13.257801 -10.008416 -6.0653864 -508.4001 0 1665500 -508.4001 -508.4001 -0.082493322 -0.057335688 0.11198721 -0.30213149 -508.4001 0 1665600 -508.4001 -508.4001 0.00023575116 0.0017188168 0.00076637937 -0.0017779427 -508.4001 0 1665700 -508.4001 -508.4001 1.0972783e-06 3.0151856e-05 6.9683287e-05 -9.6543308e-05 -508.4001 0 1665751 -508.4001 -508.4001 -1.1695394e-07 4.9241622e-07 -5.6486194e-06 4.8053414e-06 -508.4001 0 Loop time of 0.974111 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 = -508.399693584 -508.400104894 -508.400104894 Force two-norm initial, final = 0.614879 5.88066e-09 Force max component initial, final = 0.395955 4.45432e-09 Final line search alpha, max atom move = 1 4.45432e-09 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86663 | 0.86663 | 0.86663 | 0.0 | 88.97 Neigh | 0.024899 | 0.024899 | 0.024899 | 0.0 | 2.56 Comm | 0.020504 | 0.020504 | 0.020504 | 0.0 | 2.10 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.06 Other | | 0.06142 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665751 -508.44836 -508.44836 -157.10702 -64.681658 -38.252767 -368.38663 -508.44836 0 1665800 -508.44864 -508.44864 -0.23910266 -1.3975059 11.328063 -10.647865 -508.44864 0 1665900 -508.44866 -508.44866 -0.0073350913 -0.081228781 0.03721373 0.022009777 -508.44866 0 1666000 -508.44866 -508.44866 -0.0073570363 -0.022220042 -0.0053721462 0.0055210789 -508.44866 0 1666100 -508.44866 -508.44866 -0.00045017047 -0.00042658719 -0.0005862454 -0.00033767881 -508.44866 0 1666200 -508.44866 -508.44866 -6.8810073e-07 -1.0676126e-06 -7.7466073e-07 -2.2202889e-07 -508.44866 0 1666300 -508.44866 -508.44866 -1.6475184e-09 -1.0325688e-08 3.7735565e-09 1.6095758e-09 -508.44866 0 1666328 -508.44866 -508.44866 2.4254862e-10 4.054082e-09 -4.531454e-10 -2.8732907e-09 -508.44866 0 Loop time of 1.21766 on 1 procs for 577 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.448356319 -508.448658181 -508.448658181 Force two-norm initial, final = 0.304759 4.57198e-12 Force max component initial, final = 0.290566 3.19738e-12 Final line search alpha, max atom move = 1 3.19738e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0869 | 1.0869 | 1.0869 | 0.0 | 89.26 Neigh | 0.02844 | 0.02844 | 0.02844 | 0.0 | 2.34 Comm | 0.025664 | 0.025664 | 0.025664 | 0.0 | 2.11 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.05 Other | | 0.07585 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37454 ave 37454 max 37454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37454 Ave neighs/atom = 322.879 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 : 1666328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666328 -508.40872 -508.40872 149.83973 -456.80453 533.49751 372.8262 -508.40872 0 1666400 -508.40914 -508.40914 -4.0066159 -7.5733147 -8.5216946 4.0751615 -508.40914 0 1666500 -508.40914 -508.40914 0.022961871 1.1930081 1.2735155 -2.397638 -508.40914 0 1666600 -508.40914 -508.40914 0.53098261 1.0695977 0.049317631 0.47403245 -508.40914 0 1666700 -508.40914 -508.40914 0.10141183 -0.26147017 -0.10284182 0.66854748 -508.40914 0 1666800 -508.40914 -508.40914 0.026131177 -0.073543438 0.16900069 -0.017063723 -508.40914 0 1666900 -508.40914 -508.40914 0.0013139794 0.01034594 -0.00059555926 -0.0058084427 -508.40914 0 1667000 -508.40914 -508.40914 0.00010312291 -5.1004461e-05 2.56414e-05 0.00033473179 -508.40914 0 1667100 -508.40914 -508.40914 -1.0177753e-07 -3.1973452e-07 1.5442467e-07 -1.4002273e-07 -508.40914 0 1667178 -508.40914 -508.40914 3.2212664e-09 -5.4811982e-09 2.3788774e-09 1.276612e-08 -508.40914 0 Loop time of 1.81743 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 = -508.408715097 -508.409142454 -508.409142454 Force two-norm initial, final = 0.631872 1.84265e-11 Force max component initial, final = 0.420762 1.00682e-11 Final line search alpha, max atom move = 1 1.00682e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6477 | 1.6477 | 1.6477 | 0.0 | 90.66 Neigh | 0.014234 | 0.014234 | 0.014234 | 0.0 | 0.78 Comm | 0.037005 | 0.037005 | 0.037005 | 0.0 | 2.04 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.06 Other | | 0.1173 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37466 ave 37466 max 37466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37466 Ave neighs/atom = 322.983 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667178 -508.34292 -508.34292 164.15171 -439.6543 527.61187 404.49757 -508.34292 0 1667200 -508.34331 -508.34331 -2.9724134 37.865193 -19.836458 -26.945975 -508.34331 0 1667300 -508.34335 -508.34335 0.075769862 0.38108322 0.0059797448 -0.15975338 -508.34335 0 1667400 -508.34335 -508.34335 -0.070291224 0.2707435 -0.35194884 -0.12966833 -508.34335 0 1667500 -508.34335 -508.34335 -0.007085429 0.053658688 0.038086845 -0.11300182 -508.34335 0 1667578 -508.34335 -508.34335 -0.00030532454 0.00090865407 0.00061605605 -0.0024406837 -508.34335 0 Loop time of 0.875303 on 1 procs for 400 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.342921368 -508.343354338 -508.343354338 Force two-norm initial, final = 0.633175 2.12068e-06 Force max component initial, final = 0.416154 1.92505e-06 Final line search alpha, max atom move = 1 1.92505e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78078 | 0.78078 | 0.78078 | 0.0 | 89.20 Neigh | 0.019296 | 0.019296 | 0.019296 | 0.0 | 2.20 Comm | 0.018487 | 0.018487 | 0.018487 | 0.0 | 2.11 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.05 Other | | 0.05617 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667578 -508.25761 -508.25761 205.6244 -356.7805 497.72799 475.92572 -508.25761 0 1667600 -508.25814 -508.25814 14.861926 15.091066 19.170124 10.324588 -508.25814 0 1667700 -508.25819 -508.25819 -4.4401348 -7.994663 -3.8376946 -1.4880468 -508.25819 0 1667800 -508.2582 -508.2582 -2.651262 -2.6401909 -3.3689911 -1.9446041 -508.2582 0 1667900 -508.2582 -508.2582 -1.3272248 -1.2107997 -1.4946305 -1.2762444 -508.2582 0 1668000 -508.2582 -508.2582 -0.064351629 -0.051151964 -0.10304772 -0.038855199 -508.2582 0 1668100 -508.2582 -508.2582 0.020315767 0.014726767 0.022571436 0.023649099 -508.2582 0 1668200 -508.2582 -508.2582 -6.7200546e-06 -8.2956342e-05 -1.0312864e-05 7.3109042e-05 -508.2582 0 1668300 -508.2582 -508.2582 5.9529846e-08 6.2320926e-07 -5.3457138e-07 8.9951656e-08 -508.2582 0 1668400 -508.2582 -508.2582 2.1943517e-08 3.9339969e-09 4.0957633e-08 2.0938922e-08 -508.2582 0 1668500 -508.2582 -508.2582 1.8702829e-09 1.6626444e-09 3.7386653e-09 2.0953905e-10 -508.2582 0 1668519 -508.2582 -508.2582 -3.4635473e-09 -4.6559443e-10 -5.8702368e-09 -4.0548108e-09 -508.2582 0 Loop time of 2.00268 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.257606382 -508.25819711 -508.25819711 Force two-norm initial, final = 0.618801 7.1246e-12 Force max component initial, final = 0.39262 4.63025e-12 Final line search alpha, max atom move = 1 4.63025e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8077 | 1.8077 | 1.8077 | 0.0 | 90.26 Neigh | 0.024933 | 0.024933 | 0.024933 | 0.0 | 1.24 Comm | 0.041147 | 0.041147 | 0.041147 | 0.0 | 2.05 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.05 Other | | 0.1276 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37458 ave 37458 max 37458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37458 Ave neighs/atom = 322.914 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668519 -508.16644 -508.16644 324.8651 -124.95433 441.42672 658.12291 -508.16644 0 1668600 -508.16776 -508.16776 -11.741088 13.038391 -55.10126 6.8396047 -508.16776 0 1668700 -508.16776 -508.16776 3.243433 2.0093046 1.8136072 5.9073872 -508.16776 0 1668800 -508.16776 -508.16776 1.2604875 1.1348269 1.6911392 0.95549623 -508.16776 0 1668900 -508.16776 -508.16776 0.061173602 -0.084077223 -0.064493682 0.33209171 -508.16776 0 1669000 -508.16776 -508.16776 0.16739478 0.20203235 0.11333736 0.18681464 -508.16776 0 1669100 -508.16776 -508.16776 -0.00069298748 -0.00045746515 -0.00048701335 -0.001134484 -508.16776 0 1669200 -508.16776 -508.16776 4.0856471e-05 -0.00059015854 0.00011629935 0.0005964286 -508.16776 0 1669300 -508.16776 -508.16776 1.3894751e-07 4.55311e-07 2.750233e-07 -3.1349177e-07 -508.16776 0 1669310 -508.16776 -508.16776 -1.8489727e-08 -3.5656196e-07 1.1165396e-07 1.8943882e-07 -508.16776 0 Loop time of 1.69884 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 = -508.166444198 -508.167763236 -508.167763236 Force two-norm initial, final = 0.649806 3.33051e-10 Force max component initial, final = 0.519209 2.8139e-10 Final line search alpha, max atom move = 1 2.8139e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5202 | 1.5202 | 1.5202 | 0.0 | 89.48 Neigh | 0.034518 | 0.034518 | 0.034518 | 0.0 | 2.03 Comm | 0.035475 | 0.035475 | 0.035475 | 0.0 | 2.09 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.06 Other | | 0.1076 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127 ave 6127 max 6127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669310 -508.0874 -508.0874 375.96211 60.177146 358.3957 709.31349 -508.0874 0 1669400 -508.08908 -508.08908 -5.1993207 -4.9352151 -2.3196947 -8.3430522 -508.08908 0 1669500 -508.08911 -508.08911 3.9013549 6.1536947 1.9192884 3.6310816 -508.08911 0 1669600 -508.08911 -508.08911 1.49002 -1.047302 3.2932274 2.2241347 -508.08911 0 1669700 -508.08911 -508.08911 0.02623629 -0.019688011 0.086950653 0.011446229 -508.08911 0 1669800 -508.08911 -508.08911 6.3422431e-05 5.2183663e-05 7.6357041e-05 6.1726588e-05 -508.08911 0 1669900 -508.08911 -508.08911 1.9655456e-07 7.6802862e-08 5.2268842e-07 -9.8275963e-09 -508.08911 0 1670000 -508.08911 -508.08911 2.3079434e-09 -1.8383054e-09 7.0357151e-09 1.7264205e-09 -508.08911 0 Loop time of 1.59563 on 1 procs for 690 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 = -508.087404202 -508.089110092 -508.089110092 Force two-norm initial, final = 0.651014 9.59113e-12 Force max component initial, final = 0.559721 5.55316e-12 Final line search alpha, max atom move = 1 5.55316e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3785 | 1.3785 | 1.3785 | 0.0 | 86.39 Neigh | 0.087277 | 0.087277 | 0.087277 | 0.0 | 5.47 Comm | 0.034656 | 0.034656 | 0.034656 | 0.0 | 2.17 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.06 Other | | 0.09414 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670000 -508.02831 -508.02831 257.92293 14.537926 251.30365 507.92721 -508.02831 0 1670100 -508.02924 -508.02924 -0.6479676 -0.0031203287 -0.62791933 -1.3128631 -508.02924 0 1670200 -508.02924 -508.02924 0.48816128 1.1738828 -0.16438907 0.45499009 -508.02924 0 1670300 -508.02924 -508.02924 0.10790706 -0.58484364 -0.075640908 0.98420572 -508.02924 0 1670379 -508.02924 -508.02924 -0.0031454196 -0.0024894817 -0.024594513 0.017647736 -508.02924 0 Loop time of 0.940961 on 1 procs for 379 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 = -508.028313333 -508.02924077 -508.02924077 Force two-norm initial, final = 0.463761 6.48715e-05 Force max component initial, final = 0.400919 1.94163e-05 Final line search alpha, max atom move = 1 1.94163e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78871 | 0.78871 | 0.78871 | 0.0 | 83.82 Neigh | 0.06076 | 0.06076 | 0.06076 | 0.0 | 6.46 Comm | 0.019713 | 0.019713 | 0.019713 | 0.0 | 2.09 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.05 Other | | 0.07126 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 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 : 1670379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670379 -507.98833 -507.98833 110.37651 -69.085074 136.25873 263.95589 -507.98833 0 1670400 -507.98855 -507.98855 -14.393306 -28.857502 0.13638955 -14.458806 -507.98855 0 1670500 -507.98859 -507.98859 -1.8054602 -2.5874602 0.035911305 -2.8648318 -507.98859 0 1670600 -507.98859 -507.98859 0.066106662 -0.06832571 0.21429937 0.052346321 -507.98859 0 1670700 -507.98859 -507.98859 0.0040158304 -0.018847156 0.017443481 0.013451167 -507.98859 0 1670800 -507.98859 -507.98859 1.5630725e-05 -4.8731982e-05 6.6040299e-05 2.9583859e-05 -507.98859 0 1670900 -507.98859 -507.98859 -6.1296332e-09 -1.215144e-08 -2.6863324e-08 2.0625865e-08 -507.98859 0 1671000 -507.98859 -507.98859 -1.4543455e-09 -2.0698208e-09 -7.9643438e-12 -2.2852515e-09 -507.98859 0 Loop time of 1.49846 on 1 procs for 621 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 = -507.988328958 -507.988593044 -507.988593044 Force two-norm initial, final = 0.248858 3.32471e-12 Force max component initial, final = 0.20839 1.80418e-12 Final line search alpha, max atom move = 1 1.80418e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3514 | 1.3514 | 1.3514 | 0.0 | 90.19 Neigh | 0.020041 | 0.020041 | 0.020041 | 0.0 | 1.34 Comm | 0.028526 | 0.028526 | 0.028526 | 0.0 | 1.90 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.05 Other | | 0.09754 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671000 -507.9667 -507.9667 -6.816667 -78.878983 20.722692 37.706291 -507.9667 0 1671100 -507.96672 -507.96672 -0.35239425 -0.21334685 0.19412028 -1.0379562 -507.96672 0 1671200 -507.96672 -507.96672 -2.1491409 -2.5518226 -1.9373816 -1.9582184 -507.96672 0 1671300 -507.96672 -507.96672 -0.72751543 -0.84448401 -0.62801112 -0.71005115 -507.96672 0 1671400 -507.96672 -507.96672 -0.63874223 -0.83091208 -0.44300692 -0.64230769 -507.96672 0 1671500 -507.96672 -507.96672 -0.00024370877 -0.00044813775 -0.00097513858 0.00069215001 -507.96672 0 1671600 -507.96672 -507.96672 0.00017369959 0.00027295278 0.0001696382 7.8507789e-05 -507.96672 0 1671643 -507.96672 -507.96672 5.0925827e-06 1.289773e-05 5.2233072e-06 -2.8432892e-06 -507.96672 0 Loop time of 1.39789 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.966701305 -507.96671981 -507.96671981 Force two-norm initial, final = 0.0726728 1.22682e-08 Force max component initial, final = 0.0622801 1.01839e-08 Final line search alpha, max atom move = 1 1.01839e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2654 | 1.2654 | 1.2654 | 0.0 | 90.52 Neigh | 0.014377 | 0.014377 | 0.014377 | 0.0 | 1.03 Comm | 0.028443 | 0.028443 | 0.028443 | 0.0 | 2.03 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.05 Other | | 0.08883 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 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 : 1671643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671643 -507.96427 -507.96427 -105.68743 -63.771906 -92.209613 -161.08076 -507.96427 0 1671700 -507.96444 -507.96444 -0.96778198 10.403243 -11.889757 -1.4168313 -507.96444 0 1671800 -507.96444 -507.96444 -0.43952385 -0.69672232 -1.41638 0.79453077 -507.96444 0 1671900 -507.96444 -507.96444 -0.25622828 0.0050807331 0.67019465 -1.4439602 -507.96444 0 1672000 -507.96444 -507.96444 -1.4113214 0.60069973 -2.8789535 -1.9557105 -507.96444 0 1672100 -507.96444 -507.96444 0.0027918726 -0.031142445 0.085437569 -0.045919506 -507.96444 0 1672200 -507.96444 -507.96444 6.6648875e-05 5.3486588e-05 1.647708e-05 0.00012998296 -507.96444 0 1672300 -507.96444 -507.96444 -3.6165102e-06 -2.4014538e-06 -3.1723129e-06 -5.2757639e-06 -507.96444 0 1672400 -507.96444 -507.96444 -4.071613e-08 -2.8090498e-08 -2.1936461e-08 -7.2121432e-08 -507.96444 0 1672500 -507.96444 -507.96444 1.6622334e-09 5.440156e-09 4.7756216e-09 -5.2290773e-09 -507.96444 0 1672552 -507.96444 -507.96444 3.3907016e-09 7.6669766e-10 -5.2321127e-09 1.463752e-08 -507.96444 0 Loop time of 1.96651 on 1 procs for 909 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.964267587 -507.964444225 -507.964444225 Force two-norm initial, final = 0.164523 1.24424e-11 Force max component initial, final = 0.127184 1.15569e-11 Final line search alpha, max atom move = 1 1.15569e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7821 | 1.7821 | 1.7821 | 0.0 | 90.62 Neigh | 0.019085 | 0.019085 | 0.019085 | 0.0 | 0.97 Comm | 0.039713 | 0.039713 | 0.039713 | 0.0 | 2.02 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.06 Other | | 0.1243 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 21 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 : 1672552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672552 -507.98307 -507.98307 -207.42981 -86.793019 -202.04424 -333.45216 -507.98307 0 1672600 -507.98374 -507.98374 -13.303232 -33.582466 -38.446482 32.11925 -507.98374 0 1672700 -507.98377 -507.98377 5.6181338 -6.004495 2.8121413 20.046755 -507.98377 0 1672800 -507.98378 -507.98378 2.6724621 5.6228149 4.5073022 -2.1127307 -507.98378 0 1672900 -507.98378 -507.98378 -1.4986659 -1.9241459 -2.2268569 -0.34499501 -507.98378 0 1673000 -507.98378 -507.98378 0.0051971016 0.045491873 0.00096627168 -0.03086684 -507.98378 0 1673100 -507.98378 -507.98378 0.00080798056 -0.005205424 -0.00099642856 0.0086257942 -507.98378 0 1673163 -507.98378 -507.98378 -1.2231997e-05 -0.00013111607 9.0698421e-06 8.5350233e-05 -507.98378 0 Loop time of 1.49172 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.983074471 -507.98377685 -507.98377685 Force two-norm initial, final = 0.333498 1.54986e-07 Force max component initial, final = 0.263256 1.03498e-07 Final line search alpha, max atom move = 1 1.03498e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1917 | 1.1917 | 1.1917 | 0.0 | 79.89 Neigh | 0.17831 | 0.17831 | 0.17831 | 0.0 | 11.95 Comm | 0.036981 | 0.036981 | 0.036981 | 0.0 | 2.48 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.05 Other | | 0.0839 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 217 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 : 1673163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673163 -508.02419 -508.02419 -270.82686 -64.122999 -303.94904 -444.40856 -508.02419 0 1673200 -508.02539 -508.02539 -27.351982 20.615055 -82.846143 -19.824859 -508.02539 0 1673300 -508.02549 -508.02549 5.0338569 1.3271855 1.4066686 12.367717 -508.02549 0 1673400 -508.0255 -508.0255 0.041760642 -0.38710935 -0.36517454 0.87756582 -508.0255 0 1673500 -508.0255 -508.0255 0.5615785 0.37121192 0.61573621 0.69778737 -508.0255 0 1673600 -508.0255 -508.0255 0.077021515 0.31160916 -0.069197052 -0.011347561 -508.0255 0 1673700 -508.0255 -508.0255 -2.4674129e-05 -0.0010706726 0.0026576719 -0.0016610218 -508.0255 0 1673800 -508.0255 -508.0255 -3.4885843e-06 1.0617589e-05 -4.1035302e-06 -1.6979812e-05 -508.0255 0 1673900 -508.0255 -508.0255 4.8879528e-07 4.7563953e-07 7.3282132e-07 2.5792498e-07 -508.0255 0 1673977 -508.0255 -508.0255 2.3436496e-08 2.3701086e-08 1.699561e-08 2.961279e-08 -508.0255 0 Loop time of 1.88147 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.024189746 -508.025495173 -508.025495173 Force two-norm initial, final = 0.453663 3.49636e-11 Force max component initial, final = 0.350784 2.33726e-11 Final line search alpha, max atom move = 1 2.33726e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6599 | 1.6599 | 1.6599 | 0.0 | 88.22 Neigh | 0.065393 | 0.065393 | 0.065393 | 0.0 | 3.48 Comm | 0.039462 | 0.039462 | 0.039462 | 0.0 | 2.10 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.05 Other | | 0.1155 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 1673977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673977 -508.08278 -508.08278 -175.10145 182.4173 -387.34012 -320.38153 -508.08278 0 1674000 -508.08357 -508.08357 -36.167481 -21.872072 -31.469374 -55.160995 -508.08357 0 1674100 -508.08365 -508.08365 -17.918525 -24.658181 -24.405286 -4.6921076 -508.08365 0 1674200 -508.08366 -508.08366 6.5696296 -1.9323431 0.66942094 20.971811 -508.08366 0 1674300 -508.08366 -508.08366 -2.0198977 -2.9313802 -2.9522091 -0.17610361 -508.08366 0 1674400 -508.08366 -508.08366 -0.065695494 -0.011995821 -0.1843972 -0.00069345749 -508.08366 0 1674500 -508.08366 -508.08366 0.028386343 0.013229595 0.03030125 0.041628183 -508.08366 0 1674600 -508.08366 -508.08366 -2.089497e-05 2.9558372e-06 -1.9126958e-05 -4.6513789e-05 -508.08366 0 1674700 -508.08366 -508.08366 -1.8310852e-06 1.309274e-06 -5.443665e-06 -1.3588647e-06 -508.08366 0 1674800 -508.08366 -508.08366 1.3261247e-08 2.2896937e-08 5.8372925e-09 1.1049511e-08 -508.08366 0 1674883 -508.08366 -508.08366 -5.154093e-10 3.760122e-10 3.4686045e-11 -1.9569261e-09 -508.08366 0 Loop time of 2.32876 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.082780792 -508.083664545 -508.083664545 Force two-norm initial, final = 0.442397 2.28139e-12 Force max component initial, final = 0.305658 1.54421e-12 Final line search alpha, max atom move = 1 1.54421e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8749 | 1.8749 | 1.8749 | 0.0 | 80.51 Neigh | 0.26518 | 0.26518 | 0.26518 | 0.0 | 11.39 Comm | 0.055918 | 0.055918 | 0.055918 | 0.0 | 2.40 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.05 Other | | 0.1314 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 299 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674883 -508.14244 -508.14244 7.7343163 512.89118 -452.28975 -37.398477 -508.14244 0 1674900 -508.14269 -508.14269 -3.4171463 -4.8839756 -1.3924379 -3.9750254 -508.14269 0 1675000 -508.14269 -508.14269 1.0601716 0.80052083 1.5252581 0.85473577 -508.14269 0 1675100 -508.14269 -508.14269 -0.11320057 -0.056658615 -0.44427095 0.16132785 -508.14269 0 1675200 -508.14269 -508.14269 -0.00066953221 -0.0008118197 -0.00072234863 -0.00047442831 -508.14269 0 1675300 -508.14269 -508.14269 -4.0998061e-06 -4.2129214e-06 -6.032296e-06 -2.0542009e-06 -508.14269 0 1675373 -508.14269 -508.14269 6.3865166e-08 4.4419934e-08 7.7707332e-08 6.9468233e-08 -508.14269 0 Loop time of 1.09119 on 1 procs for 490 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.142439423 -508.142693217 -508.142693217 Force two-norm initial, final = 0.544596 9.99467e-11 Force max component initial, final = 0.404667 6.13244e-11 Final line search alpha, max atom move = 1 6.13244e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98751 | 0.98751 | 0.98751 | 0.0 | 90.50 Neigh | 0.013654 | 0.013654 | 0.013654 | 0.0 | 1.25 Comm | 0.021758 | 0.021758 | 0.021758 | 0.0 | 1.99 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.06 Other | | 0.06752 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675373 -508.18969 -508.18969 60.146797 635.25653 -497.92767 43.11153 -508.18969 0 1675400 -508.18988 -508.18988 3.9326103 6.6708652 1.9954791 3.1314867 -508.18988 0 1675500 -508.18988 -508.18988 -0.011732353 -0.45261815 0.072454887 0.34496621 -508.18988 0 1675600 -508.18988 -508.18988 0.80099662 1.3217135 0.60698689 0.47428946 -508.18988 0 1675700 -508.18988 -508.18988 -0.16646886 -0.11831042 -0.0715505 -0.30954566 -508.18988 0 1675800 -508.18988 -508.18988 -0.010438841 -0.057075941 -0.01210326 0.037862679 -508.18988 0 1675900 -508.18988 -508.18988 0.00016050702 0.00068486658 -0.0010152966 0.0008119511 -508.18988 0 1676000 -508.18988 -508.18988 1.1274156e-06 -1.6026763e-07 -1.447047e-06 4.9895613e-06 -508.18988 0 1676100 -508.18988 -508.18988 2.8490124e-07 4.7870629e-07 2.7333972e-07 1.0265769e-07 -508.18988 0 1676156 -508.18988 -508.18988 6.2654629e-09 1.2988694e-08 5.0946498e-09 7.1304513e-10 -508.18988 0 Loop time of 1.7239 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.189689621 -508.189880543 -508.189880543 Force two-norm initial, final = 0.639233 2.78308e-11 Force max component initial, final = 0.501207 1.02451e-11 Final line search alpha, max atom move = 1 1.02451e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5798 | 1.5798 | 1.5798 | 0.0 | 91.64 Neigh | 0.0016701 | 0.0016701 | 0.0016701 | 0.0 | 0.10 Comm | 0.033813 | 0.033813 | 0.033813 | 0.0 | 1.96 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.06 Other | | 0.1075 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37274 ave 37274 max 37274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37274 Ave neighs/atom = 321.328 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 : 1676156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676156 -508.21887 -508.21887 14.067695 619.08244 -526.32034 -50.559021 -508.21887 0 1676200 -508.21909 -508.21909 0.79152639 0.72788986 1.0731411 0.5735482 -508.21909 0 1676300 -508.2191 -508.2191 0.98479332 1.45461 0.30561626 1.1941537 -508.2191 0 1676400 -508.2191 -508.2191 -0.071219955 0.074337441 -0.013264584 -0.27473272 -508.2191 0 1676500 -508.2191 -508.2191 -0.028993223 -0.014340546 -0.070345362 -0.0022937622 -508.2191 0 1676600 -508.2191 -508.2191 0.0016059948 0.0012568415 0.0018453843 0.0017157587 -508.2191 0 1676700 -508.2191 -508.2191 -7.3132194e-07 1.5980153e-05 -2.6115332e-05 7.9412127e-06 -508.2191 0 1676800 -508.2191 -508.2191 -2.8944039e-09 -2.4689563e-09 -1.9327612e-08 1.3113357e-08 -508.2191 0 1676888 -508.2191 -508.2191 -7.43559e-09 -4.9342341e-09 -1.3813255e-08 -3.5592811e-09 -508.2191 0 Loop time of 1.60872 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.218865334 -508.219096968 -508.219096968 Force two-norm initial, final = 0.64419 1.26246e-11 Force max component initial, final = 0.488461 1.09017e-11 Final line search alpha, max atom move = 1 1.09017e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4617 | 1.4617 | 1.4617 | 0.0 | 90.86 Neigh | 0.014789 | 0.014789 | 0.014789 | 0.0 | 0.92 Comm | 0.031701 | 0.031701 | 0.031701 | 0.0 | 1.97 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.06 Other | | 0.09949 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37290 ave 37290 max 37290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37290 Ave neighs/atom = 321.466 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 : 1676888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676888 -508.22746 -508.22746 -45.737555 563.21122 -537.9628 -162.46108 -508.22746 0 1676900 -508.22769 -508.22769 50.627598 -32.202297 58.67515 125.40994 -508.22769 0 1677000 -508.22774 -508.22774 0.20607799 2.5149713 -4.5540513 2.657314 -508.22774 0 1677100 -508.22774 -508.22774 -0.73145199 2.4391199 -2.3471442 -2.2863317 -508.22774 0 1677200 -508.22774 -508.22774 -0.18788616 0.51830302 -0.62149428 -0.46046722 -508.22774 0 1677300 -508.22774 -508.22774 0.017421651 0.065216425 0.00085253761 -0.013804009 -508.22774 0 1677400 -508.22774 -508.22774 -0.0013395954 -0.013491078 -0.012089705 0.021561996 -508.22774 0 1677500 -508.22774 -508.22774 -0.013015285 -0.015443442 -0.029495969 0.0058935554 -508.22774 0 1677600 -508.22774 -508.22774 -0.00012961508 -0.00013329331 -0.00013272227 -0.00012282965 -508.22774 0 1677700 -508.22774 -508.22774 1.7565175e-06 1.627457e-06 1.5331365e-06 2.1089591e-06 -508.22774 0 1677800 -508.22774 -508.22774 2.6081953e-08 5.3171416e-08 2.0019905e-08 5.0545385e-09 -508.22774 0 1677900 -508.22774 -508.22774 -3.0081328e-09 -2.0150937e-09 -4.2348313e-09 -2.7744734e-09 -508.22774 0 1677954 -508.22774 -508.22774 -4.9994975e-09 -1.264503e-08 2.1482741e-10 -2.5682904e-09 -508.22774 0 Loop time of 2.39809 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.227462752 -508.22773675 -508.22773675 Force two-norm initial, final = 0.62963 1.02493e-11 Force max component initial, final = 0.444375 9.97339e-12 Final line search alpha, max atom move = 1 9.97339e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1772 | 2.1772 | 2.1772 | 0.0 | 90.79 Neigh | 0.023576 | 0.023576 | 0.023576 | 0.0 | 0.98 Comm | 0.047543 | 0.047543 | 0.047543 | 0.0 | 1.98 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.05 Other | | 0.1482 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677954 -508.2138 -508.2138 -60.570923 515.16082 -531.34611 -165.52748 -508.2138 0 1678000 -508.21398 -508.21398 -19.717645 -17.143254 -9.2375674 -32.772114 -508.21398 0 1678100 -508.21398 -508.21398 0.25142426 0.26533473 0.30518052 0.18375752 -508.21398 0 1678168 -508.21398 -508.21398 -0.057017212 -0.090870308 0.016759407 -0.096940736 -508.21398 0 Loop time of 0.519789 on 1 procs for 214 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.213799699 -508.213983286 -508.213983286 Force two-norm initial, final = 0.598828 0.000128718 Force max component initial, final = 0.419209 7.64837e-05 Final line search alpha, max atom move = 1 7.64837e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45622 | 0.45622 | 0.45622 | 0.0 | 87.77 Neigh | 0.020564 | 0.020564 | 0.020564 | 0.0 | 3.96 Comm | 0.010926 | 0.010926 | 0.010926 | 0.0 | 2.10 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.05 Other | | 0.03175 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37062 ave 37062 max 37062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37062 Ave neighs/atom = 319.5 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678168 -508.17589 -508.17589 -27.047277 447.09609 -501.28084 -26.957089 -508.17589 0 1678200 -508.17605 -508.17605 -3.1549213 -0.14949403 -4.597428 -4.7178418 -508.17605 0 1678300 -508.17605 -508.17605 -1.5970558 1.0183411 -4.2144564 -1.5950522 -508.17605 0 1678400 -508.17605 -508.17605 0.42638766 1.4897274 -0.35788517 0.14732079 -508.17605 0 1678500 -508.17605 -508.17605 0.044510619 0.064088005 -0.042618797 0.11206265 -508.17605 0 1678600 -508.17605 -508.17605 -5.4332622e-05 0.00031006327 -0.00044292696 -3.0134177e-05 -508.17605 0 1678689 -508.17605 -508.17605 1.2173529e-07 2.347984e-06 1.7024739e-06 -3.685252e-06 -508.17605 0 Loop time of 1.15774 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.175889306 -508.176049119 -508.176049119 Force two-norm initial, final = 0.532273 3.71172e-09 Force max component initial, final = 0.395465 2.90731e-09 Final line search alpha, max atom move = 1 2.90731e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0595 | 1.0595 | 1.0595 | 0.0 | 91.52 Neigh | 0.0027759 | 0.0027759 | 0.0027759 | 0.0 | 0.24 Comm | 0.022502 | 0.022502 | 0.022502 | 0.0 | 1.94 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.05 Other | | 0.07219 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37066 ave 37066 max 37066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37066 Ave neighs/atom = 319.534 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678689 -508.11306 -508.11306 28.256977 309.43367 -444.00955 219.34681 -508.11306 0 1678700 -508.11361 -508.11361 -5.4600794 -3.5909033 -13.004781 0.21544604 -508.11361 0 1678800 -508.11369 -508.11369 0.9802643 0.74397099 2.3254371 -0.12861514 -508.11369 0 1678900 -508.11369 -508.11369 0.40825478 0.50893096 0.24030686 0.47552654 -508.11369 0 1679000 -508.11369 -508.11369 0.58258613 0.24716395 0.99955107 0.50104335 -508.11369 0 1679100 -508.11369 -508.11369 -0.13252822 0.11929851 -0.42225608 -0.094627087 -508.11369 0 1679200 -508.11369 -508.11369 -0.17359721 -0.31902178 0.2519559 -0.45372575 -508.11369 0 1679300 -508.11369 -508.11369 -0.032865298 -0.08422496 -0.022213628 0.0078426957 -508.11369 0 1679400 -508.11369 -508.11369 -0.014239338 0.013989682 -0.044201654 -0.012506042 -508.11369 0 1679500 -508.11369 -508.11369 -0.00025621375 -0.00017757809 9.0128867e-05 -0.00068119204 -508.11369 0 1679600 -508.11369 -508.11369 -6.8504925e-08 -3.7908565e-08 3.2646708e-07 -4.9407329e-07 -508.11369 0 1679700 -508.11369 -508.11369 7.1317723e-09 7.183081e-09 7.6701115e-09 6.5421243e-09 -508.11369 0 1679769 -508.11369 -508.11369 -4.2513127e-10 -3.5283119e-11 -4.2279716e-10 -8.1731354e-10 -508.11369 0 Loop time of 2.4708 on 1 procs for 1080 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.113062876 -508.113692475 -508.113692475 Force two-norm initial, final = 0.474923 2.01932e-12 Force max component initial, final = 0.35028 6.44746e-13 Final line search alpha, max atom move = 1 6.44746e-13 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.243 | 2.243 | 2.243 | 0.0 | 90.78 Neigh | 0.023057 | 0.023057 | 0.023057 | 0.0 | 0.93 Comm | 0.049322 | 0.049322 | 0.049322 | 0.0 | 2.00 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.05 Other | | 0.1538 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37090 ave 37090 max 37090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37090 Ave neighs/atom = 319.741 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 : 1679769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679769 -508.02778 -508.02778 92.055902 124.8784 -358.33527 509.62458 -508.02778 0 1679800 -508.02939 -508.02939 -6.5909913 70.041832 -3.9969086 -85.817897 -508.02939 0 1679900 -508.02949 -508.02949 -0.17589629 -2.4025475 -6.2423556 8.1172141 -508.02949 0 1680000 -508.0295 -508.0295 0.63145847 2.8505997 -1.2440925 0.28786815 -508.0295 0 1680100 -508.0295 -508.0295 -0.0018589576 0.056342472 0.038117057 -0.1000364 -508.0295 0 1680200 -508.0295 -508.0295 -0.00085005643 0.0021042549 -0.0039560337 -0.00069839047 -508.0295 0 1680300 -508.0295 -508.0295 1.6945512e-07 1.1795773e-06 -1.0263767e-06 3.5516478e-07 -508.0295 0 1680400 -508.0295 -508.0295 -2.2947864e-07 -1.9896908e-07 -2.3246483e-07 -2.5700201e-07 -508.0295 0 1680498 -508.0295 -508.0295 -8.1908134e-09 -1.9034357e-08 2.8328473e-09 -8.3709309e-09 -508.0295 0 Loop time of 1.66836 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.027779884 -508.029498283 -508.029498283 Force two-norm initial, final = 0.534137 1.88213e-11 Force max component initial, final = 0.402069 1.50188e-11 Final line search alpha, max atom move = 1 1.50188e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4371 | 1.4371 | 1.4371 | 0.0 | 86.14 Neigh | 0.097296 | 0.097296 | 0.097296 | 0.0 | 5.83 Comm | 0.036557 | 0.036557 | 0.036557 | 0.0 | 2.19 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.05 Other | | 0.09643 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37138 ave 37138 max 37138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37138 Ave neighs/atom = 320.155 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680498 -507.92546 -507.92546 145.21578 -58.959515 -262.73175 757.33862 -507.92546 0 1680500 -507.92562 -507.92562 165.07033 229.06075 278.81298 -12.662737 -507.92562 0 1680600 -507.92844 -507.92844 6.1422311 10.161471 13.126293 -4.8610711 -507.92844 0 1680700 -507.92844 -507.92844 -0.035591964 1.5842216 -1.2459415 -0.44505606 -507.92844 0 1680800 -507.92844 -507.92844 -0.61466382 -1.1255507 -0.46406148 -0.25437931 -507.92844 0 1680900 -507.92844 -507.92844 -0.3681655 -0.55806498 -0.93286548 0.38643397 -507.92844 0 1681000 -507.92844 -507.92844 -0.0014294668 0.001119725 0.00033930442 -0.0057474297 -507.92844 0 1681085 -507.92844 -507.92844 2.1529557e-05 0.00087954407 -0.0016755887 0.00086063328 -507.92844 0 Loop time of 1.35839 on 1 procs for 587 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925462224 -507.928439508 -507.928439508 Force two-norm initial, final = 0.676757 1.70228e-06 Force max component initial, final = 0.597593 1.32254e-06 Final line search alpha, max atom move = 1 1.32254e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2143 | 1.2143 | 1.2143 | 0.0 | 89.39 Neigh | 0.031985 | 0.031985 | 0.031985 | 0.0 | 2.35 Comm | 0.027486 | 0.027486 | 0.027486 | 0.0 | 2.02 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.05 Other | | 0.08377 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37166 ave 37166 max 37166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37166 Ave neighs/atom = 320.397 Neighbor list builds = 39 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 : 1681085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681085 -507.81132 -507.81132 134.83011 -233.11516 -220.94451 858.54999 -507.81132 0 1681100 -507.8142 -507.8142 22.158863 9.4927035 33.085117 23.898769 -507.8142 0 1681200 -507.81473 -507.81473 -6.4329205 6.7049863 -13.666639 -12.337108 -507.81473 0 1681300 -507.81473 -507.81473 3.0907906 5.1721143 1.9607832 2.1394743 -507.81473 0 1681400 -507.81473 -507.81473 -0.87454307 0.032198924 -2.0256205 -0.63020769 -507.81473 0 1681500 -507.81473 -507.81473 -0.039866211 -0.018710582 -0.076566362 -0.024321689 -507.81473 0 1681600 -507.81473 -507.81473 -0.087939938 -0.017110921 -0.0057755559 -0.24093334 -507.81473 0 1681700 -507.81473 -507.81473 -0.052122289 -0.058543744 -0.053130211 -0.044692911 -507.81473 0 1681800 -507.81473 -507.81473 -0.22322667 -0.29135693 -0.071278377 -0.30704471 -507.81473 0 1681900 -507.81473 -507.81473 -0.0038139465 -0.003242797 -0.0044249529 -0.0037740897 -507.81473 0 1682000 -507.81473 -507.81473 -0.0004347702 -0.00023459715 -0.00050384413 -0.00056586933 -507.81473 0 1682100 -507.81473 -507.81473 -1.6187789e-06 -9.689241e-06 -5.435358e-06 1.0268262e-05 -507.81473 0 1682200 -507.81473 -507.81473 -1.9752932e-07 -5.9198617e-08 -3.0543995e-07 -2.2794939e-07 -507.81473 0 1682265 -507.81473 -507.81473 1.5462904e-08 2.1729342e-08 -3.3965831e-10 2.4999028e-08 -507.81473 0 Loop time of 2.68472 on 1 procs for 1180 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.811315875 -507.814733331 -507.814733331 Force two-norm initial, final = 0.76575 2.66545e-11 Force max component initial, final = 0.677605 1.97274e-11 Final line search alpha, max atom move = 1 1.97274e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3962 | 2.3962 | 2.3962 | 0.0 | 89.25 Neigh | 0.067152 | 0.067152 | 0.067152 | 0.0 | 2.50 Comm | 0.054753 | 0.054753 | 0.054753 | 0.0 | 2.04 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.05 Other | | 0.165 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 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 : 1682265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682265 -507.6884 -507.6884 144.45001 -342.18574 -177.77189 953.30765 -507.6884 0 1682300 -507.69239 -507.69239 -31.03246 -140.76736 60.788241 -13.118259 -507.69239 0 1682400 -507.69261 -507.69261 27.022777 10.942219 27.055339 43.070772 -507.69261 0 1682500 -507.69261 -507.69261 -0.94009034 -2.5309997 -1.9422011 1.6529298 -507.69261 0 1682600 -507.69261 -507.69261 -0.46244175 -0.51685764 -1.7324537 0.86198608 -507.69261 0 1682700 -507.69261 -507.69261 -0.0012458704 0.016286884 -0.016686894 -0.0033376014 -507.69261 0 1682713 -507.69261 -507.69261 0.0045886671 0.025783124 0.011963302 -0.023980424 -507.69261 0 Loop time of 1.08306 on 1 procs for 448 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.688402558 -507.692614268 -507.692614268 Force two-norm initial, final = 0.856092 2.95455e-05 Force max component initial, final = 0.752564 2.03629e-05 Final line search alpha, max atom move = 1 2.03629e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93686 | 0.93686 | 0.93686 | 0.0 | 86.50 Neigh | 0.056634 | 0.056634 | 0.056634 | 0.0 | 5.23 Comm | 0.023264 | 0.023264 | 0.023264 | 0.0 | 2.15 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.05 Other | | 0.0656 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682713 -507.56564 -507.56564 200.65506 -379.85033 -108.04961 1089.8651 -507.56564 0 1682800 -507.57147 -507.57147 12.059848 9.4034695 9.1700861 17.605988 -507.57147 0 1682900 -507.5715 -507.5715 0.96479794 -1.9213088 1.3231607 3.4925419 -507.5715 0 1683000 -507.5715 -507.5715 0.27031404 -1.4331794 1.0003248 1.2437967 -507.5715 0 1683100 -507.5715 -507.5715 -0.087054505 -0.52970903 -0.29716821 0.56571373 -507.5715 0 1683200 -507.5715 -507.5715 -0.11798041 -0.060026635 -0.18773348 -0.10618112 -507.5715 0 1683300 -507.5715 -507.5715 -0.00065204933 -0.0020229231 0.0036086975 -0.0035419223 -507.5715 0 1683400 -507.5715 -507.5715 -0.00021245099 3.8902772e-05 -0.0008580638 0.00018180806 -507.5715 0 1683500 -507.5715 -507.5715 -1.6588116e-07 1.7367586e-07 2.1035267e-07 -8.8167202e-07 -507.5715 0 1683600 -507.5715 -507.5715 -4.4366998e-08 -6.4374671e-08 -1.4247945e-08 -5.4478378e-08 -507.5715 0 1683627 -507.5715 -507.5715 -7.9912028e-09 -1.5451666e-10 -1.7877234e-08 -5.9418578e-09 -507.5715 0 Loop time of 2.08898 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.565639015 -507.571503565 -507.571503565 Force two-norm initial, final = 0.96748 1.5063e-11 Force max component initial, final = 0.860607 1.4121e-11 Final line search alpha, max atom move = 1 1.4121e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8409 | 1.8409 | 1.8409 | 0.0 | 88.12 Neigh | 0.075994 | 0.075994 | 0.075994 | 0.0 | 3.64 Comm | 0.043759 | 0.043759 | 0.043759 | 0.0 | 2.09 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.05 Other | | 0.1271 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683627 -507.45393 -507.45393 137.20104 -494.0087 -98.719236 1004.331 -507.45393 0 1683700 -507.45921 -507.45921 -24.863209 -30.854752 -38.173043 -5.5618309 -507.45921 0 1683800 -507.45928 -507.45928 3.9431152 12.935293 1.8791462 -2.9850936 -507.45928 0 1683900 -507.45928 -507.45928 -0.59194146 -1.0069515 0.0090773547 -0.77795019 -507.45928 0 1684000 -507.45928 -507.45928 0.51847822 0.88447369 -2.2874777 2.9584387 -507.45928 0 1684100 -507.45928 -507.45928 0.055586478 -0.044165747 0.61948722 -0.40856203 -507.45928 0 1684121 -507.45928 -507.45928 -0.070630056 -0.088216174 -0.13964364 0.015969642 -507.45928 0 Loop time of 1.14603 on 1 procs for 494 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.453928536 -507.4592842 -507.4592842 Force two-norm initial, final = 0.938139 0.000162518 Force max component initial, final = 0.793383 0.000110341 Final line search alpha, max atom move = 1 0.000110341 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0075 | 1.0075 | 1.0075 | 0.0 | 87.92 Neigh | 0.044879 | 0.044879 | 0.044879 | 0.0 | 3.92 Comm | 0.024137 | 0.024137 | 0.024137 | 0.0 | 2.11 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.05 Other | | 0.06876 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1684121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684121 -507.35299 -507.35299 21.33378 -606.6713 -120.21387 790.88651 -507.35299 0 1684200 -507.35667 -507.35667 -14.56947 -3.4838574 9.7465797 -49.971133 -507.35667 0 1684300 -507.35673 -507.35673 0.57305551 1.4590481 5.2949885 -5.03487 -507.35673 0 1684400 -507.35673 -507.35673 0.36717965 -1.055981 2.7777245 -0.62020454 -507.35673 0 1684500 -507.35673 -507.35673 -0.040840402 0.026760779 -0.36550634 0.21622436 -507.35673 0 1684600 -507.35673 -507.35673 -0.03780819 -0.078144375 -0.12954374 0.094263547 -507.35673 0 1684700 -507.35673 -507.35673 -0.022237012 -0.047759903 -0.026897041 0.0079459076 -507.35673 0 1684800 -507.35673 -507.35673 -0.0087814238 -0.011881874 0.00027076965 -0.014733167 -507.35673 0 1684900 -507.35673 -507.35673 -0.00048158742 -0.00066120034 -0.00030575216 -0.00047780976 -507.35673 0 1685000 -507.35673 -507.35673 3.1387765e-07 3.7856912e-07 3.2229812e-07 2.407657e-07 -507.35673 0 1685097 -507.35673 -507.35673 -1.6496183e-08 -3.2548557e-08 -1.6514287e-08 -4.2570586e-10 -507.35673 0 Loop time of 2.16786 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.352993592 -507.356728524 -507.356728524 Force two-norm initial, final = 0.834764 2.96967e-11 Force max component initial, final = 0.625003 2.57339e-11 Final line search alpha, max atom move = 1 2.57339e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9335 | 1.9335 | 1.9335 | 0.0 | 89.19 Neigh | 0.057503 | 0.057503 | 0.057503 | 0.0 | 2.65 Comm | 0.044404 | 0.044404 | 0.044404 | 0.0 | 2.05 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.05 Other | | 0.1311 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 1685097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685097 -507.26219 -507.26219 -58.410104 -638.68966 -140.75384 604.21319 -507.26219 0 1685100 -507.26275 -507.26275 -238.72702 546.30551 -1233.1182 -29.368321 -507.26275 0 1685200 -507.26467 -507.26467 -30.260117 -32.484852 -17.876145 -40.419353 -507.26467 0 1685300 -507.26467 -507.26467 0.030710966 -0.090020544 -0.025472391 0.20762583 -507.26467 0 1685400 -507.26467 -507.26467 0.015823678 0.038586272 0.019228606 -0.010343842 -507.26467 0 1685500 -507.26467 -507.26467 -3.1028218e-05 -0.00056440195 0.00097280351 -0.00050148621 -507.26467 0 1685600 -507.26467 -507.26467 -3.4477109e-08 6.4422808e-09 -1.376632e-08 -9.6107287e-08 -507.26467 0 1685624 -507.26467 -507.26467 -5.8583508e-08 1.7454386e-07 -1.9666684e-07 -1.5362754e-07 -507.26467 0 Loop time of 1.16297 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 = -507.262193318 -507.26467097 -507.26467097 Force two-norm initial, final = 0.736111 2.41463e-10 Force max component initial, final = 0.504868 1.55474e-10 Final line search alpha, max atom move = 1 1.55474e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0319 | 1.0319 | 1.0319 | 0.0 | 88.73 Neigh | 0.037165 | 0.037165 | 0.037165 | 0.0 | 3.20 Comm | 0.023892 | 0.023892 | 0.023892 | 0.0 | 2.05 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.05 Other | | 0.06927 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685624 -507.18353 -507.18353 -94.345275 -590.55642 -150.41939 457.93999 -507.18353 0 1685700 -507.18509 -507.18509 -2.2777639 -0.90215673 -0.18953205 -5.7416029 -507.18509 0 1685800 -507.18511 -507.18511 0.055476647 1.1058622 1.0506291 -1.9900613 -507.18511 0 1685900 -507.18511 -507.18511 0.24741962 0.17204197 0.18480708 0.3854098 -507.18511 0 1686000 -507.18511 -507.18511 -0.26760483 -0.52846074 0.030942739 -0.3052965 -507.18511 0 1686100 -507.18511 -507.18511 0.00022832442 -0.0005483768 0.00082260727 0.00041074277 -507.18511 0 1686200 -507.18511 -507.18511 -6.4823005e-07 -5.6110692e-06 5.7504593e-06 -2.0840802e-06 -507.18511 0 1686300 -507.18511 -507.18511 -1.1012175e-09 1.1872227e-09 -3.6161926e-09 -8.7468259e-10 -507.18511 0 1686337 -507.18511 -507.18511 2.712255e-09 1.5135401e-09 3.108844e-09 3.5143809e-09 -507.18511 0 Loop time of 1.5331 on 1 procs for 713 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 = -507.18352923 -507.185113447 -507.185113447 Force two-norm initial, final = 0.627441 4.09065e-12 Force max component initial, final = 0.466911 2.77834e-12 Final line search alpha, max atom move = 1 2.77834e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3571 | 1.3571 | 1.3571 | 0.0 | 88.52 Neigh | 0.054482 | 0.054482 | 0.054482 | 0.0 | 3.55 Comm | 0.031494 | 0.031494 | 0.031494 | 0.0 | 2.05 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.05 Other | | 0.08905 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686337 -507.11961 -507.11961 -84.447736 -460.43678 -143.63149 350.72507 -507.11961 0 1686400 -507.12057 -507.12057 7.0010206 3.0697175 8.4410054 9.4923388 -507.12057 0 1686500 -507.12058 -507.12058 1.0598188 -1.294292 1.0139124 3.459836 -507.12058 0 1686600 -507.12058 -507.12058 0.41905835 1.0888964 -0.35397603 0.52225471 -507.12058 0 1686700 -507.12059 -507.12059 0.19157352 -1.0835702 1.4358002 0.22249051 -507.12059 0 1686800 -507.12059 -507.12059 0.45551332 0.25064453 0.93772181 0.17817362 -507.12059 0 1686900 -507.12059 -507.12059 0.13733705 0.31101106 -0.04474037 0.14574045 -507.12059 0 1687000 -507.12059 -507.12059 0.053786422 -0.028112858 0.077733594 0.11173853 -507.12059 0 1687100 -507.12059 -507.12059 -3.9995528e-05 0.00030342558 0.00068814453 -0.0011115567 -507.12059 0 1687200 -507.12059 -507.12059 -6.2302932e-07 -1.600849e-06 1.4434055e-07 -4.1257957e-07 -507.12059 0 1687300 -507.12059 -507.12059 -7.0689608e-10 -3.6987996e-10 -5.1634972e-09 3.4126889e-09 -507.12059 0 1687352 -507.12059 -507.12059 1.2341075e-09 2.0845404e-09 9.5781888e-11 1.5220002e-09 -507.12059 0 Loop time of 2.54267 on 1 procs for 1015 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 = -507.119614006 -507.120585623 -507.120585623 Force two-norm initial, final = 0.491057 2.59557e-12 Force max component initial, final = 0.364087 1.64872e-12 Final line search alpha, max atom move = 1 1.64872e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3124 | 2.3124 | 2.3124 | 0.0 | 90.94 Neigh | 0.03596 | 0.03596 | 0.03596 | 0.0 | 1.41 Comm | 0.045317 | 0.045317 | 0.045317 | 0.0 | 1.78 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.05 Other | | 0.1476 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687352 -507.0729 -507.0729 -46.35871 -277.03766 -127.96938 265.93091 -507.0729 0 1687400 -507.0734 -507.0734 4.3782315 7.5947794 14.148861 -8.6089455 -507.0734 0 1687500 -507.07343 -507.07343 -0.14762865 0.16233546 0.24719209 -0.85241349 -507.07343 0 1687600 -507.07343 -507.07343 -0.4267679 0.043523155 -1.2049726 -0.11885429 -507.07343 0 1687700 -507.07343 -507.07343 -0.15900997 -0.53456309 -0.034252373 0.091785553 -507.07343 0 1687800 -507.07343 -507.07343 -0.046992483 -0.1274104 0.0041858211 -0.017752876 -507.07343 0 1687900 -507.07343 -507.07343 -0.00027336585 -0.0013154489 0.0012557481 -0.0007603967 -507.07343 0 1688000 -507.07343 -507.07343 -2.2583645e-05 -9.1060706e-05 -3.0379513e-05 5.3689282e-05 -507.07343 0 1688100 -507.07343 -507.07343 5.8204454e-08 -7.0893556e-07 1.077312e-06 -1.9376307e-07 -507.07343 0 1688200 -507.07343 -507.07343 -2.4848102e-08 -5.4493507e-09 -2.4359506e-08 -4.4735449e-08 -507.07343 0 1688227 -507.07343 -507.07343 4.6571845e-09 8.1332653e-09 3.2002563e-09 2.638032e-09 -507.07343 0 Loop time of 2.45698 on 1 procs for 875 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 = -507.072895425 -507.073434767 -507.073434767 Force two-norm initial, final = 0.335694 9.26946e-12 Force max component initial, final = 0.219091 6.4331e-12 Final line search alpha, max atom move = 1 6.4331e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1975 | 2.1975 | 2.1975 | 0.0 | 89.44 Neigh | 0.074326 | 0.074326 | 0.074326 | 0.0 | 3.03 Comm | 0.040596 | 0.040596 | 0.040596 | 0.0 | 1.65 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.04 Other | | 0.1433 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688227 -507.04479 -507.04479 -9.5060125 -106.67125 -102.60489 180.7581 -507.04479 0 1688300 -507.04501 -507.04501 -8.6294567 -13.52386 -7.2034468 -5.161063 -507.04501 0 1688400 -507.04501 -507.04501 0.098354013 -0.51254827 0.2038015 0.60380881 -507.04501 0 1688500 -507.04501 -507.04501 -0.054789425 -0.081477079 -0.018257034 -0.06463416 -507.04501 0 1688600 -507.04501 -507.04501 -0.0096857789 -0.010480466 -0.0061003993 -0.012476471 -507.04501 0 1688700 -507.04501 -507.04501 -1.5478258e-07 6.6062927e-07 -7.3856466e-07 -3.8641235e-07 -507.04501 0 1688800 -507.04501 -507.04501 -1.8391619e-08 -3.8304176e-08 5.5252376e-08 -7.2123057e-08 -507.04501 0 1688900 -507.04501 -507.04501 -2.4967126e-09 -1.6115394e-09 -6.4829153e-09 6.0431687e-10 -507.04501 0 1688937 -507.04501 -507.04501 8.6950352e-11 1.9655727e-10 -3.9255256e-10 4.5684635e-10 -507.04501 0 Loop time of 1.71459 on 1 procs for 710 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 = -507.044791078 -507.045014645 -507.045014645 Force two-norm initial, final = 0.195376 1.72105e-12 Force max component initial, final = 0.142965 4.41369e-13 Final line search alpha, max atom move = 1 4.41369e-13 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5435 | 1.5435 | 1.5435 | 0.0 | 90.02 Neigh | 0.024422 | 0.024422 | 0.024422 | 0.0 | 1.42 Comm | 0.041757 | 0.041757 | 0.041757 | 0.0 | 2.44 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.05 Other | | 0.1039 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688937 -507.03486 -507.03486 6.1530022 -2.8238267 -58.805728 80.088561 -507.03486 0 1689000 -507.0349 -507.0349 5.9328231 1.1094458 6.7857202 9.9033032 -507.0349 0 1689100 -507.0349 -507.0349 0.0022045167 0.013354454 -0.036718077 0.029977173 -507.0349 0 1689103 -507.0349 -507.0349 -0.0095311022 -0.10185716 0.0076430343 0.065620816 -507.0349 0 Loop time of 0.442185 on 1 procs for 166 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 = -507.034864976 -507.034899904 -507.034899904 Force two-norm initial, final = 0.0820944 9.65654e-05 Force max component initial, final = 0.0633491 8.05698e-05 Final line search alpha, max atom move = 1 8.05698e-05 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39754 | 0.39754 | 0.39754 | 0.0 | 89.90 Neigh | 0.014004 | 0.014004 | 0.014004 | 0.0 | 3.17 Comm | 0.010437 | 0.010437 | 0.010437 | 0.0 | 2.36 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.05 Other | | 0.01993 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689103 -507.04265 -507.04265 23.49829 103.11593 -7.1069661 -25.514099 -507.04265 0 1689200 -507.04267 -507.04267 -0.11092227 0.95343233 -0.090512819 -1.1956863 -507.04267 0 1689300 -507.04267 -507.04267 -0.007613785 -0.059713477 -0.076238629 0.11311075 -507.04267 0 1689400 -507.04267 -507.04267 0.16159873 0.11728294 0.22904413 0.13846913 -507.04267 0 1689500 -507.04267 -507.04267 0.016786996 0.028427327 0.020380096 0.0015535651 -507.04267 0 1689600 -507.04267 -507.04267 0.00040382953 0.00055684724 0.00021122725 0.0004434141 -507.04267 0 1689700 -507.04267 -507.04267 4.7729266e-08 3.8421373e-07 -2.0240468e-07 -3.8621255e-08 -507.04267 0 1689789 -507.04267 -507.04267 -6.5153327e-09 -1.0766179e-08 -4.2823964e-09 -4.4974231e-09 -507.04267 0 Loop time of 1.63679 on 1 procs for 686 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.042650423 -507.042671676 -507.042671676 Force two-norm initial, final = 0.0869116 1.07655e-11 Force max component initial, final = 0.0815668 8.51592e-12 Final line search alpha, max atom move = 1 8.51592e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5086 | 1.5086 | 1.5086 | 0.0 | 92.17 Neigh | 0.0015819 | 0.0015819 | 0.0015819 | 0.0 | 0.10 Comm | 0.026668 | 0.026668 | 0.026668 | 0.0 | 1.63 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.05 Other | | 0.09905 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 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 : 1689789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689789 -507.06982 -507.06982 23.588401 189.49594 35.901408 -154.63214 -507.06982 0 1689800 -507.07 -507.07 15.40051 23.901253 12.663828 9.636448 -507.07 0 1689900 -507.07003 -507.07003 0.65750187 6.1417904 3.7692749 -7.9385597 -507.07003 0 1690000 -507.07003 -507.07003 0.29422479 -0.44866459 0.86807291 0.46326604 -507.07003 0 1690100 -507.07003 -507.07003 -0.16865043 0.44189949 -0.24741284 -0.70043795 -507.07003 0 1690200 -507.07003 -507.07003 -0.013933984 0.0092762747 0.0035944005 -0.054672626 -507.07003 0 1690218 -507.07003 -507.07003 -0.022103013 -0.019228 -0.026558376 -0.020522663 -507.07003 0 Loop time of 1.42927 on 1 procs for 429 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 = -507.069824445 -507.070032301 -507.070032301 Force two-norm initial, final = 0.205081 3.16582e-05 Force max component initial, final = 0.149894 2.10072e-05 Final line search alpha, max atom move = 1 2.10072e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1911 | 1.1911 | 1.1911 | 0.0 | 83.34 Neigh | 0.090414 | 0.090414 | 0.090414 | 0.0 | 6.33 Comm | 0.056234 | 0.056234 | 0.056234 | 0.0 | 3.93 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.03 Other | | 0.09093 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690218 -507.11789 -507.11789 33.583976 323.57368 62.320596 -285.14235 -507.11789 0 1690300 -507.11847 -507.11847 -4.1552381 -3.2979324 -6.190976 -2.976806 -507.11847 0 1690400 -507.11848 -507.11848 -0.25310694 -0.080651112 -0.40129001 -0.27737969 -507.11848 0 1690500 -507.11848 -507.11848 -0.070512212 -0.1101932 -0.0088605656 -0.092482875 -507.11848 0 1690600 -507.11848 -507.11848 -0.0022112413 -0.006900674 0.0076153136 -0.0073483635 -507.11848 0 1690700 -507.11848 -507.11848 -0.00012262555 -0.00062856978 -0.00086430801 0.0011250011 -507.11848 0 1690800 -507.11848 -507.11848 -0.00017144022 -0.00012543707 -0.00023119338 -0.00015769022 -507.11848 0 1690900 -507.11848 -507.11848 -9.7803656e-06 -2.2944776e-05 1.5933791e-05 -2.2330112e-05 -507.11848 0 1691000 -507.11848 -507.11848 -1.5351955e-08 -3.0357501e-08 -4.6951847e-08 3.1253484e-08 -507.11848 0 1691071 -507.11848 -507.11848 -1.3990646e-08 1.8179407e-08 -3.241649e-08 -2.7734855e-08 -507.11848 0 Loop time of 2.10216 on 1 procs for 853 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.117892609 -507.118475351 -507.118475351 Force two-norm initial, final = 0.359109 3.946e-11 Force max component initial, final = 0.255933 2.56382e-11 Final line search alpha, max atom move = 1 2.56382e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.838 | 1.838 | 1.838 | 0.0 | 87.43 Neigh | 0.065948 | 0.065948 | 0.065948 | 0.0 | 3.14 Comm | 0.052503 | 0.052503 | 0.052503 | 0.0 | 2.50 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.05 Other | | 0.1446 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691071 -507.18631 -507.18631 47.987186 470.78908 82.981892 -409.80941 -507.18631 0 1691100 -507.18732 -507.18732 -21.069972 -22.236768 -80.47781 39.504662 -507.18732 0 1691200 -507.1874 -507.1874 -9.1246109 -7.2132393 9.8645224 -30.025116 -507.1874 0 1691300 -507.18741 -507.18741 -0.14360619 -0.58618512 -0.070035045 0.22540159 -507.18741 0 1691400 -507.18741 -507.18741 0.19492983 0.085537821 0.35646784 0.14278382 -507.18741 0 1691500 -507.18741 -507.18741 -0.00030203736 -0.00088436086 -0.00090602486 0.00088427363 -507.18741 0 1691600 -507.18741 -507.18741 -2.0791516e-05 -1.1791797e-05 -9.6585233e-05 4.6002482e-05 -507.18741 0 1691700 -507.18741 -507.18741 -3.9115857e-08 -1.665509e-06 1.2855156e-06 2.6264585e-07 -507.18741 0 1691800 -507.18741 -507.18741 -2.1232734e-08 1.9262662e-08 5.9713151e-08 -1.4267401e-07 -507.18741 0 1691857 -507.18741 -507.18741 -7.6304779e-10 2.6509547e-10 -5.9903501e-10 -1.9552038e-09 -507.18741 0 Loop time of 2.47283 on 1 procs for 786 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 = -507.186307538 -507.187412835 -507.187412835 Force two-norm initial, final = 0.516598 2.44058e-12 Force max component initial, final = 0.372328 1.54636e-12 Final line search alpha, max atom move = 1 1.54636e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1752 | 2.1752 | 2.1752 | 0.0 | 87.96 Neigh | 0.13261 | 0.13261 | 0.13261 | 0.0 | 5.36 Comm | 0.040281 | 0.040281 | 0.040281 | 0.0 | 1.63 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.04 Other | | 0.1236 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 1691857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691857 -507.27311 -507.27311 45.705095 578.35292 95.925571 -537.16321 -507.27311 0 1691900 -507.2748 -507.2748 0.75394574 42.116976 -8.4586283 -31.396511 -507.2748 0 1692000 -507.2749 -507.2749 -8.1075599 4.6461325 -13.514943 -15.453869 -507.2749 0 1692100 -507.2749 -507.2749 1.6895045 2.499649 2.0905067 0.47835778 -507.2749 0 1692200 -507.27491 -507.27491 -0.69350216 -0.87376682 -0.58737176 -0.6193679 -507.27491 0 1692300 -507.27491 -507.27491 -0.0078203139 -0.024232845 0.013790808 -0.013018905 -507.27491 0 1692400 -507.27491 -507.27491 -0.0010510553 -0.00059892493 -0.0019032356 -0.00065100527 -507.27491 0 1692500 -507.27491 -507.27491 -6.3545345e-05 -8.7242968e-05 -3.0433565e-05 -7.2959502e-05 -507.27491 0 1692600 -507.27491 -507.27491 -3.7685136e-08 1.0321629e-07 -5.5567582e-08 -1.6070412e-07 -507.27491 0 1692700 -507.27491 -507.27491 1.0458044e-08 -1.0850162e-08 1.835977e-08 2.3864524e-08 -507.27491 0 1692739 -507.27491 -507.27491 -1.383396e-08 -1.9831672e-08 -1.7847378e-08 -3.8228298e-09 -507.27491 0 Loop time of 2.30726 on 1 procs for 882 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 = -507.273110956 -507.27490528 -507.27490528 Force two-norm initial, final = 0.652477 2.17975e-11 Force max component initial, final = 0.457325 1.56762e-11 Final line search alpha, max atom move = 1 1.56762e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0149 | 2.0149 | 2.0149 | 0.0 | 87.33 Neigh | 0.091746 | 0.091746 | 0.091746 | 0.0 | 3.98 Comm | 0.055141 | 0.055141 | 0.055141 | 0.0 | 2.39 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.04 Other | | 0.1443 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 1692739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692739 -507.37585 -507.37585 11.195553 623.51765 93.766014 -683.697 -507.37585 0 1692800 -507.37852 -507.37852 31.814435 7.9958226 -18.255186 105.70267 -507.37852 0 1692900 -507.37858 -507.37858 -12.484589 -19.479974 -11.296254 -6.6775384 -507.37858 0 1693000 -507.37858 -507.37858 -3.7929821 -5.003371 -4.826636 -1.5489391 -507.37858 0 1693100 -507.37858 -507.37858 3.4085821 4.078542 2.7059335 3.4412709 -507.37858 0 1693200 -507.37858 -507.37858 0.0074873359 0.0046494337 -0.00095407391 0.018766648 -507.37858 0 1693300 -507.37858 -507.37858 0.0061051685 0.007910716 0.0046473235 0.0057574661 -507.37858 0 1693400 -507.37858 -507.37858 2.5056516e-06 2.9554687e-06 -3.1305137e-06 7.6919998e-06 -507.37858 0 1693500 -507.37858 -507.37858 1.9390823e-07 -6.82109e-08 3.9492752e-07 2.5500808e-07 -507.37858 0 1693600 -507.37858 -507.37858 3.5001161e-09 3.9019342e-09 2.0944997e-09 4.5039144e-09 -507.37858 0 1693655 -507.37858 -507.37858 -5.9294377e-10 2.6999258e-09 1.7692421e-09 -6.2479992e-09 -507.37858 0 Loop time of 2.72009 on 1 procs for 916 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 = -507.375848012 -507.378580485 -507.378580485 Force two-norm initial, final = 0.765632 5.69934e-12 Force max component initial, final = 0.540524 4.94e-12 Final line search alpha, max atom move = 1 4.94e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4007 | 2.4007 | 2.4007 | 0.0 | 88.26 Neigh | 0.11534 | 0.11534 | 0.11534 | 0.0 | 4.24 Comm | 0.066996 | 0.066996 | 0.066996 | 0.0 | 2.46 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.011398 | 0.011398 | 0.011398 | 0.0 | 0.42 Other | | 0.1254 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 1693655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693655 -507.49261 -507.49261 -67.848359 599.74133 78.59112 -881.87753 -507.49261 0 1693700 -507.49649 -507.49649 67.608111 16.616017 15.103459 171.10486 -507.49649 0 1693800 -507.49672 -507.49672 -7.118714 3.2748277 -13.206957 -11.424012 -507.49672 0 1693900 -507.49673 -507.49673 0.63263814 0.5938045 3.341635 -2.0375251 -507.49673 0 1694000 -507.49673 -507.49673 1.3726425 2.4593539 0.30672893 1.3518448 -507.49673 0 1694100 -507.49673 -507.49673 0.0021763204 0.083451126 -0.095782719 0.018860555 -507.49673 0 1694200 -507.49673 -507.49673 0.00016000512 -0.00019776971 0.00039024996 0.00028753511 -507.49673 0 1694300 -507.49673 -507.49673 -2.7415733e-07 1.4225735e-05 7.7828547e-08 -1.5126036e-05 -507.49673 0 1694400 -507.49673 -507.49673 1.0148722e-07 6.0195317e-07 -6.8743072e-08 -2.2874844e-07 -507.49673 0 1694413 -507.49673 -507.49673 8.6081327e-09 1.547241e-08 -1.3662297e-09 1.1718218e-08 -507.49673 0 Loop time of 2.04623 on 1 procs for 758 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 = -507.492611324 -507.496731259 -507.496731259 Force two-norm initial, final = 0.883083 5.44096e-11 Force max component initial, final = 0.697043 1.22235e-11 Final line search alpha, max atom move = 1 1.22235e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7168 | 1.7168 | 1.7168 | 0.0 | 83.90 Neigh | 0.15506 | 0.15506 | 0.15506 | 0.0 | 7.58 Comm | 0.037425 | 0.037425 | 0.037425 | 0.0 | 1.83 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.05 Other | | 0.1358 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 1694413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694413 -507.62324 -507.62324 -187.15109 502.05436 59.658476 -1123.1661 -507.62324 0 1694500 -507.62915 -507.62915 10.06472 8.1349464 5.0017234 17.057489 -507.62915 0 1694600 -507.62918 -507.62918 -0.69932067 -0.58816787 0.28754206 -1.7973362 -507.62918 0 1694700 -507.62918 -507.62918 0.074717288 0.15610629 0.18173492 -0.11368934 -507.62918 0 1694800 -507.62918 -507.62918 -0.053320758 -0.13554149 0.29058535 -0.31500614 -507.62918 0 1694900 -507.62918 -507.62918 -0.0023175306 -0.015007302 -0.0032333651 0.011288075 -507.62918 0 1695000 -507.62918 -507.62918 -0.00078954048 0.00043571177 -0.0011016454 -0.0017026879 -507.62918 0 1695100 -507.62918 -507.62918 -1.1133394e-06 -3.6070696e-05 7.8908689e-06 2.4839809e-05 -507.62918 0 1695200 -507.62918 -507.62918 1.3383958e-07 2.0472677e-07 6.1866056e-08 1.3492592e-07 -507.62918 0 1695264 -507.62918 -507.62918 -6.6814468e-09 -1.3161923e-08 -5.0596803e-10 -6.3764489e-09 -507.62918 0 Loop time of 2.12913 on 1 procs for 851 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 = -507.623244255 -507.629176412 -507.629176412 Force two-norm initial, final = 1.01844 1.3754e-11 Force max component initial, final = 0.887485 1.03942e-11 Final line search alpha, max atom move = 1 1.03942e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8704 | 1.8704 | 1.8704 | 0.0 | 87.85 Neigh | 0.074081 | 0.074081 | 0.074081 | 0.0 | 3.48 Comm | 0.040495 | 0.040495 | 0.040495 | 0.0 | 1.90 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.05 Other | | 0.1429 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 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 : 1695264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695264 -507.76806 -507.76806 -269.62725 388.83259 54.062428 -1251.7768 -507.76806 0 1695300 -507.77399 -507.77399 -5.2365911 -208.96609 68.714273 124.54204 -507.77399 0 1695400 -507.77447 -507.77447 -0.089322638 -3.3834833 4.3487936 -1.2332782 -507.77447 0 1695500 -507.77447 -507.77447 -2.9145698 -4.9622068 -1.4274366 -2.354066 -507.77447 0 1695600 -507.77447 -507.77447 -0.1877956 -0.23111611 -0.12374534 -0.20852536 -507.77447 0 1695700 -507.77447 -507.77447 -0.00017285843 8.3433776e-05 -0.00045508742 -0.00014692164 -507.77447 0 1695800 -507.77447 -507.77447 2.6605304e-06 4.1292788e-06 3.3781806e-06 4.7413182e-07 -507.77447 0 1695874 -507.77447 -507.77447 2.5745277e-09 7.4962115e-09 3.9769015e-09 -3.74953e-09 -507.77447 0 Loop time of 1.47879 on 1 procs for 610 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 = -507.768056695 -507.774468567 -507.774468567 Force two-norm initial, final = 1.08501 8.40347e-12 Force max component initial, final = 0.988715 5.9177e-12 Final line search alpha, max atom move = 1 5.9177e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2652 | 1.2652 | 1.2652 | 0.0 | 85.56 Neigh | 0.088294 | 0.088294 | 0.088294 | 0.0 | 5.97 Comm | 0.032785 | 0.032785 | 0.032785 | 0.0 | 2.22 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.05 Other | | 0.09165 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37402 ave 37402 max 37402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37402 Ave neighs/atom = 322.431 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695874 -507.91791 -507.91791 -207.76417 367.6498 115.98681 -1106.9291 -507.91791 0 1695900 -507.92191 -507.92191 -71.07828 -70.35245 -149.04238 6.1599929 -507.92191 0 1696000 -507.92236 -507.92236 12.964197 -0.41891585 14.881999 24.429509 -507.92236 0 1696100 -507.92236 -507.92236 1.1100135 -2.0424706 -0.47188628 5.8443973 -507.92236 0 1696200 -507.92236 -507.92236 -2.3762211 -1.7776711 -6.0184988 0.66750657 -507.92236 0 1696300 -507.92236 -507.92236 -0.0020343651 -0.005603012 -0.045302697 0.044802614 -507.92236 0 1696346 -507.92236 -507.92236 -1.4155842e-06 -0.00018731685 0.00053691396 -0.00035384387 -507.92236 0 Loop time of 1.12081 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.917909277 -507.922363268 -507.922363268 Force two-norm initial, final = 0.967278 1.44147e-06 Force max component initial, final = 0.873982 4.23827e-07 Final line search alpha, max atom move = 1 4.23827e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92802 | 0.92802 | 0.92802 | 0.0 | 82.80 Neigh | 0.09809 | 0.09809 | 0.09809 | 0.0 | 8.75 Comm | 0.026803 | 0.026803 | 0.026803 | 0.0 | 2.39 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.05 Other | | 0.06718 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696346 -508.05857 -508.05857 -215.32213 235.46441 151.63229 -1033.0631 -508.05857 0 1696400 -508.06199 -508.06199 10.932961 -67.111612 87.823145 12.08735 -508.06199 0 1696500 -508.06219 -508.06219 -1.0651794 -2.309127 -5.5277376 4.6413263 -508.06219 0 1696600 -508.06219 -508.06219 -0.79309692 -0.60349675 -0.54913841 -1.2266556 -508.06219 0 1696700 -508.06219 -508.06219 -0.42082 -0.70199673 -0.16513645 -0.39532682 -508.06219 0 1696800 -508.06219 -508.06219 -0.41806359 -0.5833589 -0.53051903 -0.14031285 -508.06219 0 1696900 -508.06219 -508.06219 -0.023985841 -0.0052012545 -0.034873501 -0.031882769 -508.06219 0 1697000 -508.06219 -508.06219 -0.0047778888 -0.0081058324 -0.0037487863 -0.0024790476 -508.06219 0 1697100 -508.06219 -508.06219 -1.7724453e-06 -9.0750363e-06 -3.4503121e-05 3.8260822e-05 -508.06219 0 1697200 -508.06219 -508.06219 9.4790547e-09 -2.5440231e-08 -2.782907e-08 8.1706465e-08 -508.06219 0 1697280 -508.06219 -508.06219 -8.3777804e-10 -1.4047932e-09 -1.5464008e-09 4.3785989e-10 -508.06219 0 Loop time of 2.42942 on 1 procs for 934 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.058565847 -508.062193378 -508.062193378 Force two-norm initial, final = 0.88255 2.30994e-12 Force max component initial, final = 0.81547 1.2204e-12 Final line search alpha, max atom move = 1 1.2204e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1217 | 2.1217 | 2.1217 | 0.0 | 87.33 Neigh | 0.072857 | 0.072857 | 0.072857 | 0.0 | 3.00 Comm | 0.05985 | 0.05985 | 0.05985 | 0.0 | 2.46 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.05 Other | | 0.1737 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 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 : 1697280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697280 -508.18571 -508.18571 -302.74524 -22.146067 166.12463 -1052.2143 -508.18571 0 1697300 -508.18873 -508.18873 255.7433 137.56921 181.38581 448.27486 -508.18873 0 1697400 -508.18921 -508.18921 0.64403821 0.94644941 0.91396836 0.071696876 -508.18921 0 1697500 -508.18921 -508.18921 1.0918643 -0.17192024 1.3992929 2.0482201 -508.18921 0 1697600 -508.18921 -508.18921 -0.31037706 -0.21500599 -0.55540457 -0.16072061 -508.18921 0 1697700 -508.18921 -508.18921 -0.013743875 0.0084160246 0.1087059 -0.15835355 -508.18921 0 1697735 -508.18921 -508.18921 -0.0031546856 -0.0026612392 -0.0051559996 -0.0016468179 -508.18921 0 Loop time of 1.89294 on 1 procs for 455 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 = -508.185712029 -508.189207196 -508.189207196 Force two-norm initial, final = 0.876674 5.77733e-06 Force max component initial, final = 0.830421 4.06789e-06 Final line search alpha, max atom move = 1 4.06789e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7174 | 1.7174 | 1.7174 | 0.0 | 90.73 Neigh | 0.057595 | 0.057595 | 0.057595 | 0.0 | 3.04 Comm | 0.021981 | 0.021981 | 0.021981 | 0.0 | 1.16 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.03 Other | | 0.09529 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37278 ave 37278 max 37278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37278 Ave neighs/atom = 321.362 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697735 -508.29587 -508.29587 -324.17217 -282.77649 246.92758 -936.66759 -508.29587 0 1697800 -508.29836 -508.29836 -2.0410619 19.273528 44.343448 -69.740162 -508.29836 0 1697900 -508.29838 -508.29838 0.49863595 -0.24315918 1.134011 0.60505604 -508.29838 0 1698000 -508.29839 -508.29839 0.2190726 0.3760052 0.12401426 0.15719834 -508.29839 0 1698100 -508.29839 -508.29839 0.00022172177 0.00013479061 0.00026894284 0.00026143187 -508.29839 0 1698200 -508.29839 -508.29839 -2.7260484e-07 -4.6987626e-06 3.5217431e-06 3.5920491e-07 -508.29839 0 1698300 -508.29839 -508.29839 -2.1016986e-10 -5.3434925e-10 -5.1720398e-10 4.2104365e-10 -508.29839 0 1698304 -508.29839 -508.29839 3.9899629e-11 2.8975936e-09 -1.4007708e-09 -1.3771239e-09 -508.29839 0 Loop time of 2.03999 on 1 procs for 569 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 = -508.295873607 -508.298385669 -508.298385669 Force two-norm initial, final = 0.823059 5.28046e-12 Force max component initial, final = 0.73906 2.28599e-12 Final line search alpha, max atom move = 1 2.28599e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7263 | 1.7263 | 1.7263 | 0.0 | 84.62 Neigh | 0.12235 | 0.12235 | 0.12235 | 0.0 | 6.00 Comm | 0.03805 | 0.03805 | 0.03805 | 0.0 | 1.87 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.03 Other | | 0.1525 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 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 : 1698304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698304 -508.38162 -508.38162 -276.09537 -487.43174 345.43223 -686.28661 -508.38162 0 1698400 -508.3829 -508.3829 1.7825041 -5.2891082 4.3263424 6.310278 -508.3829 0 1698500 -508.38291 -508.38291 -0.65622333 -0.37088153 -1.0457195 -0.55206895 -508.38291 0 1698550 -508.38291 -508.38291 -0.0042092363 -0.36623678 0.38790579 -0.034296721 -508.38291 0 Loop time of 0.584887 on 1 procs for 246 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.381622029 -508.382906837 -508.382906837 Force two-norm initial, final = 0.732053 0.000428264 Force max component initial, final = 0.541388 0.000305886 Final line search alpha, max atom move = 1 0.000305886 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49186 | 0.49186 | 0.49186 | 0.0 | 84.09 Neigh | 0.048283 | 0.048283 | 0.048283 | 0.0 | 8.26 Comm | 0.012231 | 0.012231 | 0.012231 | 0.0 | 2.09 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.05 Other | | 0.03217 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 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 : 1698550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698550 -508.43676 -508.43676 -170.47256 -583.74854 427.04899 -354.71815 -508.43676 0 1698600 -508.43715 -508.43715 -1.4683436 3.0608046 1.9595415 -9.425377 -508.43715 0 1698700 -508.43716 -508.43716 1.3328668 -1.0304076 2.077755 2.9512531 -508.43716 0 1698800 -508.43717 -508.43717 -0.053354671 -0.95471029 0.23620104 0.55844523 -508.43717 0 1698900 -508.43717 -508.43717 0.019362456 0.6274693 0.048042979 -0.61742491 -508.43717 0 1699000 -508.43717 -508.43717 -0.00040567236 -0.01791972 0.032037502 -0.0153348 -508.43717 0 1699100 -508.43717 -508.43717 -0.0001618261 -0.00012587858 -0.0001958697 -0.00016373004 -508.43717 0 1699200 -508.43717 -508.43717 -2.4192348e-06 -2.1939144e-06 -2.6810572e-06 -2.3827327e-06 -508.43717 0 1699300 -508.43717 -508.43717 2.1248578e-08 2.4540865e-08 5.580767e-08 -1.6602802e-08 -508.43717 0 1699349 -508.43717 -508.43717 5.5065038e-09 4.6829529e-09 1.2155353e-08 -3.1879415e-10 -508.43717 0 Loop time of 2.5221 on 1 procs for 799 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 = -508.436755292 -508.437165612 -508.437165612 Force two-norm initial, final = 0.63917 2.24442e-11 Force max component initial, final = 0.460424 9.58396e-12 Final line search alpha, max atom move = 1 9.58396e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3 | 2.3 | 2.3 | 0.0 | 91.19 Neigh | 0.038173 | 0.038173 | 0.038173 | 0.0 | 1.51 Comm | 0.035179 | 0.035179 | 0.035179 | 0.0 | 1.39 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.04 Other | | 0.1476 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37222 ave 37222 max 37222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37222 Ave neighs/atom = 320.879 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 : 1699349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699349 -508.45854 -508.45854 -28.737039 -561.29299 484.80885 -9.7269798 -508.45854 0 1699400 -508.45868 -508.45868 -5.8285064 -0.88950996 -10.012305 -6.5837043 -508.45868 0 1699500 -508.45869 -508.45869 -0.30805897 -3.1453647 -2.270688 4.4918758 -508.45869 0 1699600 -508.45869 -508.45869 1.4388869 0.82650213 3.2067471 0.28341158 -508.45869 0 1699700 -508.45869 -508.45869 0.45333656 0.4065592 0.51952503 0.43392545 -508.45869 0 1699800 -508.45869 -508.45869 0.0026460038 -0.0087390658 -0.079581411 0.096258488 -508.45869 0 1699900 -508.45869 -508.45869 -0.00047761656 -0.0029420121 -0.024356209 0.025865372 -508.45869 0 1700000 -508.45869 -508.45869 -0.014263931 -0.011355162 -0.015734905 -0.015701726 -508.45869 0 1700100 -508.45869 -508.45869 -8.2055578e-06 8.5110982e-05 0.00027947579 -0.00038920345 -508.45869 0 1700200 -508.45869 -508.45869 -2.1477798e-08 -1.0566541e-08 -4.2716282e-08 -1.1150571e-08 -508.45869 0 1700270 -508.45869 -508.45869 -3.3211433e-09 2.9327218e-09 -3.6043094e-09 -9.2918424e-09 -508.45869 0 Loop time of 2.89784 on 1 procs for 921 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 = -508.458543924 -508.458686833 -508.458686833 Force two-norm initial, final = 0.585455 9.07656e-12 Force max component initial, final = 0.442669 7.32797e-12 Final line search alpha, max atom move = 1 7.32797e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6557 | 2.6557 | 2.6557 | 0.0 | 91.65 Neigh | 0.0060279 | 0.0060279 | 0.0060279 | 0.0 | 0.21 Comm | 0.03751 | 0.03751 | 0.03751 | 0.0 | 1.29 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.04 Other | | 0.1973 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37418 ave 37418 max 37418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37418 Ave neighs/atom = 322.569 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700270 -508.44804 -508.44804 92.145351 -494.96393 519.16676 252.23322 -508.44804 0 1700300 -508.44833 -508.44833 -3.5771986 -6.6204757 -2.8603684 -1.2507516 -508.44833 0 1700400 -508.44834 -508.44834 1.7696103 1.4457758 2.6418011 1.2212541 -508.44834 0 1700500 -508.44834 -508.44834 -0.17274904 0.44661224 1.0177087 -1.982568 -508.44834 0 1700600 -508.44834 -508.44834 -0.45481065 -1.0789139 0.15763511 -0.44315319 -508.44834 0 1700700 -508.44834 -508.44834 -0.0090245699 -0.0032537802 -0.0032403372 -0.020579592 -508.44834 0 1700800 -508.44834 -508.44834 -0.0001434982 -0.00016067863 -0.00010876897 -0.000161047 -508.44834 0 1700858 -508.44834 -508.44834 -5.386767e-06 3.2028211e-05 4.0939301e-06 -5.2282442e-05 -508.44834 0 Loop time of 1.3564 on 1 procs for 588 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 = -508.448040689 -508.448343198 -508.448343198 Force two-norm initial, final = 0.602878 4.87131e-08 Force max component initial, final = 0.409439 4.12314e-08 Final line search alpha, max atom move = 1 4.12314e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2138 | 1.2138 | 1.2138 | 0.0 | 89.49 Neigh | 0.024873 | 0.024873 | 0.024873 | 0.0 | 1.83 Comm | 0.045012 | 0.045012 | 0.045012 | 0.0 | 3.32 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.05 Other | | 0.07195 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700858 -508.48683 -508.48683 -147.5191 -57.573553 -61.564629 -323.41913 -508.48683 0 1700900 -508.48706 -508.48706 0.49475544 12.277211 5.1176879 -15.910633 -508.48706 0 1701000 -508.48707 -508.48707 -2.2767741 -1.0228132 4.1404034 -9.9479125 -508.48707 0 1701100 -508.48707 -508.48707 -1.2290308 -2.0394019 -2.7234898 1.0757991 -508.48707 0 1701200 -508.48707 -508.48707 0.53099832 -0.15053651 0.05370481 1.6898267 -508.48707 0 1701300 -508.48707 -508.48707 -0.029725656 -0.032289232 -0.017375673 -0.039512062 -508.48707 0 1701400 -508.48707 -508.48707 0.00029761802 0.0016849851 0.0014394631 -0.0022315941 -508.48707 0 1701500 -508.48707 -508.48707 4.2596133e-05 -0.00025039781 0.00020077665 0.00017740956 -508.48707 0 1701600 -508.48707 -508.48707 3.4392192e-06 2.9915483e-06 2.8247628e-06 4.5013464e-06 -508.48707 0 1701700 -508.48707 -508.48707 7.9389153e-09 -7.9269164e-09 3.7905272e-08 -6.1616096e-09 -508.48707 0 1701774 -508.48707 -508.48707 2.0913918e-09 7.7641176e-09 1.2315003e-09 -2.7214423e-09 -508.48707 0 Loop time of 2.25552 on 1 procs for 916 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 = -508.486831356 -508.487072833 -508.487072833 Force two-norm initial, final = 0.270858 9.93425e-12 Force max component initial, final = 0.255076 6.12292e-12 Final line search alpha, max atom move = 1 6.12292e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0495 | 2.0495 | 2.0495 | 0.0 | 90.87 Neigh | 0.038912 | 0.038912 | 0.038912 | 0.0 | 1.73 Comm | 0.039217 | 0.039217 | 0.039217 | 0.0 | 1.74 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.011321 | 0.011321 | 0.011321 | 0.0 | 0.50 Other | | 0.1163 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701774 -508.44792 -508.44792 146.61607 -442.68442 558.00644 324.52619 -508.44792 0 1701800 -508.44824 -508.44824 6.0649175 3.9932539 8.6803714 5.5211272 -508.44824 0 1701900 -508.44826 -508.44826 -2.1192329 -2.5081786 -1.6065867 -2.2429333 -508.44826 0 1702000 -508.44826 -508.44826 0.19062448 -0.65253924 -0.31578797 1.5402007 -508.44826 0 1702100 -508.44826 -508.44826 -0.22383863 -0.45743762 -0.22345769 0.0093794106 -508.44826 0 1702200 -508.44826 -508.44826 -0.002361406 0.018246877 0.0067738303 -0.032104925 -508.44826 0 1702300 -508.44826 -508.44826 -0.00023468939 -0.00027764185 -0.00028130264 -0.00014512369 -508.44826 0 1702400 -508.44826 -508.44826 -9.7000553e-07 -8.3143554e-07 -9.8001106e-07 -1.09857e-06 -508.44826 0 1702500 -508.44826 -508.44826 -2.7008272e-08 -1.5501282e-08 -3.5200413e-08 -3.032312e-08 -508.44826 0 1702578 -508.44826 -508.44826 7.9840694e-10 -3.8616588e-09 1.0783199e-08 -4.5263192e-09 -508.44826 0 Loop time of 2.36806 on 1 procs for 804 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 = -508.447921999 -508.448263185 -508.448263185 Force two-norm initial, final = 0.62055 9.85142e-12 Force max component initial, final = 0.440057 8.50246e-12 Final line search alpha, max atom move = 1 8.50246e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1814 | 2.1814 | 2.1814 | 0.0 | 92.12 Neigh | 0.016978 | 0.016978 | 0.016978 | 0.0 | 0.72 Comm | 0.034344 | 0.034344 | 0.034344 | 0.0 | 1.45 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.04 Other | | 0.1342 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 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 : 1702578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702578 -508.38231 -508.38231 171.90608 -422.84774 564.66815 373.89783 -508.38231 0 1702600 -508.38264 -508.38264 8.1847138 2.4916487 10.339123 11.72337 -508.38264 0 1702700 -508.38268 -508.38268 0.10402151 -18.897336 3.4630908 15.74631 -508.38268 0 1702800 -508.38268 -508.38268 -4.8361731 -4.1999854 -7.350718 -2.957816 -508.38268 0 1702900 -508.38268 -508.38268 -0.78384088 -0.83883379 -1.3013643 -0.21132454 -508.38268 0 1703000 -508.38268 -508.38268 -0.0025545589 0.0015113012 -0.0097903872 0.00061540923 -508.38268 0 1703100 -508.38268 -508.38268 -8.1535413e-06 -2.7591708e-05 2.2839209e-05 -1.9708125e-05 -508.38268 0 1703189 -508.38268 -508.38268 -8.2926337e-07 -9.2769955e-07 -9.1832675e-07 -6.4176382e-07 -508.38268 0 Loop time of 1.65406 on 1 procs for 611 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 = -508.382306021 -508.382678079 -508.382678079 Force two-norm initial, final = 0.633035 1.16032e-09 Force max component initial, final = 0.445346 7.31921e-10 Final line search alpha, max atom move = 1 7.31921e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4322 | 1.4322 | 1.4322 | 0.0 | 86.59 Neigh | 0.057709 | 0.057709 | 0.057709 | 0.0 | 3.49 Comm | 0.042873 | 0.042873 | 0.042873 | 0.0 | 2.59 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.01637 | 0.01637 | 0.01637 | 0.0 | 0.99 Other | | 0.1047 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37466 ave 37466 max 37466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37466 Ave neighs/atom = 322.983 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703189 -508.29665 -508.29665 212.15838 -351.2448 543.93922 443.78072 -508.29665 0 1703200 -508.29706 -508.29706 -45.015129 -61.63146 -15.060693 -58.353235 -508.29706 0 1703300 -508.29715 -508.29715 2.023632 4.4139277 2.874397 -1.2174289 -508.29715 0 1703400 -508.29715 -508.29715 -0.24512373 -0.30603916 1.4633472 -1.8926792 -508.29715 0 1703500 -508.29715 -508.29715 -1.3115379 -1.193789 -1.219408 -1.5214166 -508.29715 0 1703600 -508.29715 -508.29715 -0.00061599526 0.0079271154 -0.014470267 0.0046951657 -508.29715 0 1703684 -508.29715 -508.29715 -5.8853708e-06 -6.9622047e-05 4.131718e-05 1.0648754e-05 -508.29715 0 Loop time of 1.1569 on 1 procs for 495 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 = -508.296648827 -508.297149733 -508.297149733 Force two-norm initial, final = 0.624385 6.85416e-08 Force max component initial, final = 0.42904 5.49343e-08 Final line search alpha, max atom move = 1 5.49343e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0295 | 1.0295 | 1.0295 | 0.0 | 88.99 Neigh | 0.027604 | 0.027604 | 0.027604 | 0.0 | 2.39 Comm | 0.021239 | 0.021239 | 0.021239 | 0.0 | 1.84 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.05 Other | | 0.07793 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703684 -508.20422 -508.20422 326.45989 -132.44703 489.95999 621.86671 -508.20422 0 1703700 -508.20522 -508.20522 60.311468 111.29921 35.370109 34.265085 -508.20522 0 1703800 -508.20536 -508.20536 -4.8425217 -11.628249 -2.0421173 -0.85719876 -508.20536 0 1703900 -508.20536 -508.20536 -3.1857578 -3.0756953 -4.210475 -2.271103 -508.20536 0 1704000 -508.20536 -508.20536 0.37143064 -0.4947449 -0.21554419 1.824581 -508.20536 0 1704100 -508.20536 -508.20536 0.025216123 0.026863139 0.02303461 0.025750619 -508.20536 0 1704200 -508.20536 -508.20536 5.1663468e-05 0.00024315353 -0.00048267503 0.00039451191 -508.20536 0 1704300 -508.20536 -508.20536 1.2714579e-05 2.2883648e-05 9.8229644e-06 5.4371243e-06 -508.20536 0 1704400 -508.20536 -508.20536 2.3851012e-08 1.6635506e-08 3.5910495e-08 1.9007037e-08 -508.20536 0 1704487 -508.20536 -508.20536 6.2057332e-10 9.4048684e-09 -1.2121011e-08 4.5778629e-09 -508.20536 0 Loop time of 2.16218 on 1 procs for 803 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 = -508.204217204 -508.205363478 -508.205363478 Force two-norm initial, final = 0.647131 1.27408e-11 Force max component initial, final = 0.490569 9.56263e-12 Final line search alpha, max atom move = 1 9.56263e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8784 | 1.8784 | 1.8784 | 0.0 | 86.88 Neigh | 0.093978 | 0.093978 | 0.093978 | 0.0 | 4.35 Comm | 0.043566 | 0.043566 | 0.043566 | 0.0 | 2.01 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.04 Other | | 0.1452 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127 ave 6127 max 6127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 1704487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704487 -508.12338 -508.12338 393.06887 74.439286 400.27981 704.48752 -508.12338 0 1704500 -508.12471 -508.12471 10.52514 27.041124 25.266493 -20.732197 -508.12471 0 1704600 -508.12505 -508.12505 5.0155984 12.349574 6.264181 -3.5669601 -508.12505 0 1704700 -508.12506 -508.12506 -0.40793844 -1.2817991 -0.07637661 0.13436034 -508.12506 0 1704800 -508.12506 -508.12506 0.40894225 0.31815086 0.90291171 0.0057641635 -508.12506 0 1704900 -508.12506 -508.12506 0.0038228374 -0.016175256 -0.09594157 0.12358534 -508.12506 0 1705000 -508.12506 -508.12506 0.0019510186 0.0079976998 0.014804551 -0.016949195 -508.12506 0 1705100 -508.12506 -508.12506 0.0011162672 -0.0051246835 -0.0055386656 0.014012151 -508.12506 0 1705200 -508.12506 -508.12506 -2.2133487e-07 0.00038085701 -0.00072269992 0.00034117891 -508.12506 0 1705300 -508.12506 -508.12506 -5.8143835e-09 6.690297e-08 -5.2115813e-08 -3.2230307e-08 -508.12506 0 1705359 -508.12506 -508.12506 1.4295255e-08 1.7350501e-08 1.3767228e-08 1.1768037e-08 -508.12506 0 Loop time of 2.73601 on 1 procs for 872 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 = -508.123382827 -508.125057696 -508.125057696 Force two-norm initial, final = 0.662503 2.49718e-11 Force max component initial, final = 0.555871 1.36942e-11 Final line search alpha, max atom move = 1 1.36942e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5017 | 2.5017 | 2.5017 | 0.0 | 91.44 Neigh | 0.047203 | 0.047203 | 0.047203 | 0.0 | 1.73 Comm | 0.055085 | 0.055085 | 0.055085 | 0.0 | 2.01 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.04 Other | | 0.1306 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705359 -508.06333 -508.06333 266.22878 14.026004 280.99442 503.66592 -508.06333 0 1705400 -508.06421 -508.06421 59.102911 -50.658552 105.25783 122.70945 -508.06421 0 1705500 -508.06426 -508.06426 5.5250466 -3.1440057 3.0498174 16.669328 -508.06426 0 1705600 -508.06426 -508.06426 0.061126105 -0.50876808 0.73703248 -0.044886092 -508.06426 0 1705700 -508.06426 -508.06426 -0.012797637 0.010131059 -0.022643429 -0.025880541 -508.06426 0 1705800 -508.06426 -508.06426 1.9528597e-05 -0.00018551047 -9.7163287e-05 0.00034125954 -508.06426 0 1705900 -508.06426 -508.06426 2.0398995e-06 1.7881044e-06 2.2156866e-06 2.1159076e-06 -508.06426 0 1706000 -508.06426 -508.06426 8.2258034e-09 2.2304495e-08 7.255063e-09 -4.8821479e-09 -508.06426 0 1706016 -508.06426 -508.06426 2.3773932e-08 1.2423884e-07 -7.0185633e-09 -4.5898481e-08 -508.06426 0 Loop time of 2.41629 on 1 procs for 657 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 = -508.063333906 -508.064258822 -508.064258822 Force two-norm initial, final = 0.470803 1.06911e-10 Force max component initial, final = 0.39753 9.80795e-11 Final line search alpha, max atom move = 1 9.80795e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.135 | 2.135 | 2.135 | 0.0 | 88.36 Neigh | 0.094887 | 0.094887 | 0.094887 | 0.0 | 3.93 Comm | 0.067925 | 0.067925 | 0.067925 | 0.0 | 2.81 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.03 Other | | 0.1175 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37430 ave 37430 max 37430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37430 Ave neighs/atom = 322.672 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 : 1706016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706016 -508.02273 -508.02273 101.66641 -96.394388 151.53322 249.86039 -508.02273 0 1706100 -508.02297 -508.02297 1.7753639 1.3582801 2.9275187 1.040293 -508.02297 0 1706200 -508.02297 -508.02297 2.0780582 0.054870175 3.6464048 2.5328998 -508.02297 0 1706300 -508.02297 -508.02297 -0.042386705 0.12343961 -0.2584011 0.0078013798 -508.02297 0 1706400 -508.02297 -508.02297 0.00064030859 0.0121053 -0.0078450466 -0.002339328 -508.02297 0 1706500 -508.02297 -508.02297 0.00033829711 3.7756473e-05 0.00029571609 0.00068141876 -508.02297 0 1706600 -508.02297 -508.02297 -1.6879787e-08 5.4820978e-07 -2.7521928e-07 -3.2362986e-07 -508.02297 0 1706681 -508.02297 -508.02297 1.901316e-07 2.2612238e-07 1.6455839e-07 1.7971404e-07 -508.02297 0 Loop time of 1.8873 on 1 procs for 665 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 = -508.022725628 -508.022972767 -508.022972767 Force two-norm initial, final = 0.250178 2.63868e-10 Force max component initial, final = 0.19725 1.78534e-10 Final line search alpha, max atom move = 1 1.78534e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6792 | 1.6792 | 1.6792 | 0.0 | 88.97 Neigh | 0.035224 | 0.035224 | 0.035224 | 0.0 | 1.87 Comm | 0.044042 | 0.044042 | 0.044042 | 0.0 | 2.33 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.04 Other | | 0.1279 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706681 -508.0006 -508.0006 -10.492983 -89.408069 28.114325 29.814794 -508.0006 0 1706700 -508.00061 -508.00061 0.24690197 0.95158068 4.8100602 -5.020935 -508.00061 0 1706800 -508.00061 -508.00061 -0.10979852 0.33882795 2.0277018 -2.6959253 -508.00061 0 1706900 -508.00061 -508.00061 -0.052015784 -1.1801014 1.0974605 -0.073406457 -508.00061 0 1707000 -508.00061 -508.00061 -0.34743917 -0.070331268 -0.71163954 -0.2603467 -508.00061 0 1707100 -508.00061 -508.00061 0.14255705 0.47020177 -0.040068629 -0.0024619939 -508.00061 0 1707200 -508.00061 -508.00061 -2.3009065e-05 -3.0615241e-05 0.00045446543 -0.00049287739 -508.00061 0 1707300 -508.00061 -508.00061 6.614801e-05 0.00011371889 7.8349256e-05 6.3758822e-06 -508.00061 0 1707342 -508.00061 -508.00061 -4.970089e-06 1.5394749e-05 3.7847196e-05 -6.8152212e-05 -508.00061 0 Loop time of 1.71976 on 1 procs for 661 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 = -508.000595531 -508.000612667 -508.000612667 Force two-norm initial, final = 0.0790618 6.30059e-08 Force max component initial, final = 0.0705889 5.38061e-08 Final line search alpha, max atom move = 1 5.38061e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5793 | 1.5793 | 1.5793 | 0.0 | 91.83 Neigh | 0.0091286 | 0.0091286 | 0.0091286 | 0.0 | 0.53 Comm | 0.040628 | 0.040628 | 0.040628 | 0.0 | 2.36 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.04 Other | | 0.08982 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707342 -507.99788 -507.99788 -102.11091 -55.897988 -92.144685 -158.29007 -507.99788 0 1707400 -507.99805 -507.99805 -0.63143415 -4.2439736 -0.26531953 2.6149907 -507.99805 0 1707500 -507.99806 -507.99806 1.5062122 2.7877519 1.5031696 0.22771495 -507.99806 0 1707600 -507.99806 -507.99806 -0.039431718 -0.033036921 -0.025537389 -0.059720844 -507.99806 0 1707700 -507.99806 -507.99806 -0.01139665 -0.013171904 -0.0104892 -0.010528847 -507.99806 0 1707775 -507.99806 -507.99806 7.9374813e-06 1.5522715e-05 -7.0149091e-07 8.9912194e-06 -507.99806 0 Loop time of 0.919925 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.997882058 -507.99805634 -507.99805634 Force two-norm initial, final = 0.160472 3.36992e-08 Force max component initial, final = 0.124972 1.22545e-08 Final line search alpha, max atom move = 1 1.22545e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82253 | 0.82253 | 0.82253 | 0.0 | 89.41 Neigh | 0.022454 | 0.022454 | 0.022454 | 0.0 | 2.44 Comm | 0.018806 | 0.018806 | 0.018806 | 0.0 | 2.04 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.05 Other | | 0.05557 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707775 -508.01675 -508.01675 -211.55039 -95.603561 -213.71863 -325.32898 -508.01675 0 1707800 -508.01737 -508.01737 -22.211994 1.7516983 -34.4279 -33.959779 -508.01737 0 1707900 -508.01745 -508.01745 0.069541502 0.10613816 0.46585208 -0.36336574 -508.01745 0 1708000 -508.01745 -508.01745 -0.10393217 -0.13159749 -0.10657129 -0.073627726 -508.01745 0 1708100 -508.01745 -508.01745 0.00012533289 7.6775958e-05 -0.00012072974 0.00041995246 -508.01745 0 1708200 -508.01745 -508.01745 3.8151493e-08 6.3519794e-07 -1.2771206e-06 7.5637716e-07 -508.01745 0 1708300 -508.01745 -508.01745 1.1616275e-08 4.6243911e-08 -1.0640658e-08 -7.5442737e-10 -508.01745 0 1708326 -508.01745 -508.01745 1.2125488e-09 -3.5382365e-09 6.5472199e-09 6.2866287e-10 -508.01745 0 Loop time of 1.70799 on 1 procs for 551 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 = -508.016748147 -508.017453094 -508.017453094 Force two-norm initial, final = 0.333892 9.51423e-12 Force max component initial, final = 0.256825 5.16763e-12 Final line search alpha, max atom move = 1 5.16763e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.522 | 1.522 | 1.522 | 0.0 | 89.11 Neigh | 0.045275 | 0.045275 | 0.045275 | 0.0 | 2.65 Comm | 0.052843 | 0.052843 | 0.052843 | 0.0 | 3.09 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.04 Other | | 0.08709 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37322 ave 37322 max 37322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37322 Ave neighs/atom = 321.741 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708326 -508.05853 -508.05853 -275.19548 -78.94619 -326.20873 -420.43153 -508.05853 0 1708400 -508.05976 -508.05976 -7.0386694 -11.638675 -2.348489 -7.1288438 -508.05976 0 1708500 -508.05978 -508.05978 -0.092655711 -0.26821573 -0.20088677 0.19113537 -508.05978 0 1708600 -508.05978 -508.05978 -0.030123238 -0.03638948 -0.065784426 0.011804191 -508.05978 0 1708602 -508.05978 -508.05978 0.034060456 0.23344484 0.024634871 -0.15589834 -508.05978 0 Loop time of 0.588471 on 1 procs for 276 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.058529584 -508.059776083 -508.059776083 Force two-norm initial, final = 0.448736 0.000224131 Force max component initial, final = 0.331833 0.000184206 Final line search alpha, max atom move = 1 0.000184206 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50632 | 0.50632 | 0.50632 | 0.0 | 86.04 Neigh | 0.03584 | 0.03584 | 0.03584 | 0.0 | 6.09 Comm | 0.012742 | 0.012742 | 0.012742 | 0.0 | 2.17 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.05 Other | | 0.03321 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708602 -508.11705 -508.11705 -148.44996 208.86153 -416.72917 -237.48225 -508.11705 0 1708700 -508.11771 -508.11771 14.218235 23.558077 17.102578 1.9940506 -508.11771 0 1708800 -508.11771 -508.11771 -0.41439664 -3.8288103 -0.6620417 3.247662 -508.11771 0 1708900 -508.11771 -508.11771 -0.28600356 0.16039038 -1.2272135 0.20881244 -508.11771 0 1709000 -508.11771 -508.11771 0.049797336 0.038961032 0.051159554 0.059271423 -508.11771 0 1709100 -508.11771 -508.11771 0.0021775872 0.028696581 -0.035614155 0.013450335 -508.11771 0 1709200 -508.11771 -508.11771 0.00021247445 5.4440439e-05 0.00029285822 0.0002901247 -508.11771 0 1709300 -508.11771 -508.11771 2.0883095e-06 -4.1272065e-06 1.2373313e-05 -1.9811778e-06 -508.11771 0 1709400 -508.11771 -508.11771 2.5657222e-08 3.7048627e-08 3.0861477e-10 3.9614425e-08 -508.11771 0 1709475 -508.11771 -508.11771 -5.1202175e-09 -1.5070287e-08 2.2706284e-08 -2.299665e-08 -508.11771 0 Loop time of 1.8615 on 1 procs for 873 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.117054149 -508.117714605 -508.117714605 Force two-norm initial, final = 0.428389 2.94328e-11 Force max component initial, final = 0.328824 1.81451e-11 Final line search alpha, max atom move = 1 1.81451e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6683 | 1.6683 | 1.6683 | 0.0 | 89.62 Neigh | 0.04336 | 0.04336 | 0.04336 | 0.0 | 2.33 Comm | 0.037704 | 0.037704 | 0.037704 | 0.0 | 2.03 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.05 Other | | 0.1109 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37678 ave 37678 max 37678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37678 Ave neighs/atom = 324.81 Neighbor list builds = 56 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 : 1709475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709475 -508.17492 -508.17492 32.806866 527.4509 -481.64065 52.610347 -508.17492 0 1709500 -508.17511 -508.17511 -1.047479 -0.47691809 -2.2214138 -0.44410515 -508.17511 0 1709600 -508.17512 -508.17512 2.071865 0.36361996 4.8412591 1.0107158 -508.17512 0 1709700 -508.17512 -508.17512 -0.5395397 0.10561963 -0.44049642 -1.2837423 -508.17512 0 1709800 -508.17512 -508.17512 -0.16183139 -0.0094420016 -0.31165113 -0.16440105 -508.17512 0 1709900 -508.17512 -508.17512 -4.7455823e-05 -0.0010426386 0.00029502184 0.00060524934 -508.17512 0 1710000 -508.17512 -508.17512 2.5895456e-06 6.4333569e-06 -4.3739646e-06 5.7092444e-06 -508.17512 0 1710100 -508.17512 -508.17512 -1.2377364e-07 -1.2615658e-06 -3.304896e-07 1.2207345e-06 -508.17512 0 1710200 -508.17512 -508.17512 -4.7033677e-09 -4.4372181e-08 -1.9832652e-11 3.0281911e-08 -508.17512 0 1710291 -508.17512 -508.17512 6.6927926e-09 6.9454462e-09 1.0048366e-08 3.0845658e-09 -508.17512 0 Loop time of 2.62028 on 1 procs for 816 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 = -508.174923112 -508.175117019 -508.175117019 Force two-norm initial, final = 0.567378 1.03278e-11 Force max component initial, final = 0.416132 7.92982e-12 Final line search alpha, max atom move = 1 7.92982e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4203 | 2.4203 | 2.4203 | 0.0 | 92.37 Neigh | 0.0020542 | 0.0020542 | 0.0020542 | 0.0 | 0.08 Comm | 0.049772 | 0.049772 | 0.049772 | 0.0 | 1.90 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.04 Other | | 0.1469 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 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 : 1710291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710291 -508.21991 -508.21991 81.526518 634.81966 -523.58121 133.34111 -508.21991 0 1710300 -508.22009 -508.22009 -45.015402 -68.291656 -1.4984239 -65.256126 -508.22009 0 1710400 -508.2201 -508.2201 0.0099712231 -0.025194247 -0.037437225 0.092545141 -508.2201 0 1710500 -508.2201 -508.2201 0.0016211339 0.0016130632 0.0015599038 0.0016904346 -508.2201 0 1710600 -508.2201 -508.2201 7.5296441e-06 -8.0127783e-07 5.2093243e-07 2.2869278e-05 -508.2201 0 1710700 -508.2201 -508.2201 3.3909986e-08 -7.7966594e-07 8.2308853e-07 5.8307359e-08 -508.2201 0 1710800 -508.2201 -508.2201 4.6407818e-08 4.1672088e-08 2.3263244e-08 7.4288121e-08 -508.2201 0 1710816 -508.2201 -508.2201 2.5015279e-08 1.6140177e-08 2.5193378e-08 3.3712281e-08 -508.2201 0 Loop time of 1.56436 on 1 procs for 525 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 = -508.219914341 -508.220099382 -508.220099382 Force two-norm initial, final = 0.658453 3.65778e-11 Force max component initial, final = 0.500848 2.65978e-11 Final line search alpha, max atom move = 1 2.65978e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4435 | 1.4435 | 1.4435 | 0.0 | 92.27 Neigh | 0.016143 | 0.016143 | 0.016143 | 0.0 | 1.03 Comm | 0.025047 | 0.025047 | 0.025047 | 0.0 | 1.60 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.04 Other | | 0.07884 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37242 ave 37242 max 37242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37242 Ave neighs/atom = 321.052 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 : 1710816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710816 -508.24671 -508.24671 36.398255 616.11385 -547.53411 40.615023 -508.24671 0 1710900 -508.2469 -508.2469 -0.059246527 0.80575232 1.315645 -2.2991369 -508.2469 0 1711000 -508.2469 -508.2469 -0.15212846 0.34951787 0.13668444 -0.94258768 -508.2469 0 1711100 -508.2469 -508.2469 -0.0011172678 -0.0027998319 -0.00076807257 0.0002161012 -508.2469 0 1711200 -508.2469 -508.2469 -5.238447e-05 -0.00023898732 -9.6819912e-05 0.00017865382 -508.2469 0 1711300 -508.2469 -508.2469 -3.1686944e-08 -2.7858283e-07 -1.550235e-07 3.385455e-07 -508.2469 0 1711400 -508.2469 -508.2469 -1.7886736e-08 1.0205113e-08 -7.7431309e-08 1.3565988e-08 -508.2469 0 1711485 -508.2469 -508.2469 8.8683763e-09 -3.9461397e-09 5.5528634e-09 2.4998405e-08 -508.2469 0 Loop time of 2.02554 on 1 procs for 669 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 = -508.246714139 -508.246899319 -508.246899319 Force two-norm initial, final = 0.651992 2.1038e-11 Force max component initial, final = 0.486118 1.97241e-11 Final line search alpha, max atom move = 1 1.97241e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8437 | 1.8437 | 1.8437 | 0.0 | 91.02 Neigh | 0.017926 | 0.017926 | 0.017926 | 0.0 | 0.88 Comm | 0.047036 | 0.047036 | 0.047036 | 0.0 | 2.32 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.04 Other | | 0.1159 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37258 ave 37258 max 37258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37258 Ave neighs/atom = 321.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711485 -508.25263 -508.25263 -29.376827 559.84011 -555.85458 -92.116008 -508.25263 0 1711500 -508.25281 -508.25281 9.7417448 23.652358 12.095237 -6.5223608 -508.25281 0 1711600 -508.25283 -508.25283 3.6319774 6.2752041 7.0843575 -2.4636293 -508.25283 0 1711700 -508.25283 -508.25283 -0.38191796 -0.73872292 -0.51275036 0.10571941 -508.25283 0 1711800 -508.25283 -508.25283 0.7719222 1.1725754 1.3719866 -0.22879545 -508.25283 0 1711900 -508.25283 -508.25283 0.030624481 0.47793069 -0.89048777 0.50443052 -508.25283 0 1712000 -508.25283 -508.25283 0.0030596688 -0.0069760537 0.018647676 -0.0024926158 -508.25283 0 1712100 -508.25283 -508.25283 8.9853725e-06 3.2682667e-05 -2.6833244e-05 2.1106695e-05 -508.25283 0 1712200 -508.25283 -508.25283 -6.6177963e-09 5.873163e-08 -1.2001651e-08 -6.6583368e-08 -508.25283 0 1712300 -508.25283 -508.25283 3.4715327e-09 2.3000783e-08 1.6743501e-08 -2.9329686e-08 -508.25283 0 1712383 -508.25283 -508.25283 -3.2738958e-09 -4.0903968e-09 -3.6349954e-09 -2.0962952e-09 -508.25283 0 Loop time of 2.8532 on 1 procs for 898 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 = -508.252633606 -508.252828001 -508.252828001 Force two-norm initial, final = 0.627487 5.74383e-12 Force max component initial, final = 0.441725 3.22633e-12 Final line search alpha, max atom move = 1 3.22633e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.559 | 2.559 | 2.559 | 0.0 | 89.69 Neigh | 0.017918 | 0.017918 | 0.017918 | 0.0 | 0.63 Comm | 0.07508 | 0.07508 | 0.07508 | 0.0 | 2.63 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.04 Other | | 0.1998 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 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 : 1712383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712383 -508.23581 -508.23581 -57.393863 510.56694 -548.45156 -134.29697 -508.23581 0 1712400 -508.23595 -508.23595 -13.118713 -11.543198 -20.455943 -7.3569996 -508.23595 0 1712500 -508.23596 -508.23596 -1.2484797 -1.0324375 -0.042652094 -2.6703496 -508.23596 0 1712600 -508.23596 -508.23596 -1.7797517 -1.5059893 -2.6906463 -1.1426196 -508.23596 0 1712700 -508.23596 -508.23596 0.093224688 -1.0520863 0.15121258 1.1805478 -508.23596 0 1712800 -508.23596 -508.23596 -0.44097596 -0.53905937 -0.3332183 -0.45065021 -508.23596 0 1712879 -508.23596 -508.23596 0.0097253727 0.015574822 -0.00055862158 0.014159918 -508.23596 0 Loop time of 1.47266 on 1 procs for 496 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 = -508.235806843 -508.235959043 -508.235959043 Force two-norm initial, final = 0.600827 1.66409e-05 Force max component initial, final = 0.432723 1.22843e-05 Final line search alpha, max atom move = 1 1.22843e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.283 | 1.283 | 1.283 | 0.0 | 87.12 Neigh | 0.021937 | 0.021937 | 0.021937 | 0.0 | 1.49 Comm | 0.038474 | 0.038474 | 0.038474 | 0.0 | 2.61 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.04 Other | | 0.1284 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37070 ave 37070 max 37070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37070 Ave neighs/atom = 319.569 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712879 -508.19424 -508.19424 -39.053323 441.13749 -527.03373 -31.263735 -508.19424 0 1712900 -508.19443 -508.19443 6.7814399 4.9476869 9.1934604 6.2031725 -508.19443 0 1713000 -508.19443 -508.19443 -0.13958922 0.81854174 -0.41646369 -0.82084569 -508.19443 0 1713100 -508.19443 -508.19443 0.89936873 0.25538267 2.3671654 0.075558153 -508.19443 0 1713200 -508.19443 -508.19443 -0.26282237 -0.36231916 -0.0038977382 -0.42225022 -508.19443 0 1713273 -508.19443 -508.19443 0.0056810966 -0.00036326562 0.0078734385 0.009533117 -508.19443 0 Loop time of 0.868617 on 1 procs for 394 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 = -508.194241281 -508.194431027 -508.194431027 Force two-norm initial, final = 0.54548 1.69383e-05 Force max component initial, final = 0.415804 7.52107e-06 Final line search alpha, max atom move = 1 7.52107e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80248 | 0.80248 | 0.80248 | 0.0 | 92.39 Neigh | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 0.15 Comm | 0.015632 | 0.015632 | 0.015632 | 0.0 | 1.80 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.05 Other | | 0.04863 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37070 ave 37070 max 37070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37070 Ave neighs/atom = 319.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713273 -508.12701 -508.12701 -4.0683086 298.50256 -488.92134 178.21386 -508.12701 0 1713300 -508.12755 -508.12755 43.735295 43.821838 48.043733 39.340314 -508.12755 0 1713400 -508.12757 -508.12757 1.3247685 -1.0447187 1.6247939 3.3942303 -508.12757 0 1713500 -508.12757 -508.12757 -0.58516065 2.7712367 -2.3810762 -2.1456424 -508.12757 0 1713600 -508.12757 -508.12757 0.013697541 0.79654218 -0.10815035 -0.64729921 -508.12757 0 1713700 -508.12757 -508.12757 0.0045056994 -0.014379245 -0.0050635254 0.032959869 -508.12757 0 1713800 -508.12757 -508.12757 -0.00011377076 -0.0001676176 -0.0018722571 0.0016985625 -508.12757 0 1713900 -508.12757 -508.12757 -0.00023070002 -0.00014681764 -0.00029808529 -0.00024719714 -508.12757 0 1714000 -508.12757 -508.12757 2.8058853e-07 -8.4577828e-06 3.1370313e-06 6.162517e-06 -508.12757 0 1714100 -508.12757 -508.12757 7.8622539e-09 4.7915745e-09 1.0165238e-08 8.6299498e-09 -508.12757 0 1714109 -508.12757 -508.12757 -1.3380477e-09 -1.0465008e-09 -2.0311698e-09 -9.3647245e-10 -508.12757 0 Loop time of 2.67378 on 1 procs for 836 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 = -508.127005303 -508.127569578 -508.127569578 Force two-norm initial, final = 0.486603 2.47193e-12 Force max component initial, final = 0.385729 1.60288e-12 Final line search alpha, max atom move = 1 1.60288e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4311 | 2.4311 | 2.4311 | 0.0 | 90.92 Neigh | 0.028953 | 0.028953 | 0.028953 | 0.0 | 1.08 Comm | 0.065726 | 0.065726 | 0.065726 | 0.0 | 2.46 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.04 Other | | 0.1468 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37106 ave 37106 max 37106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37106 Ave neighs/atom = 319.879 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714109 -508.03547 -508.03547 36.278694 102.47028 -424.7913 431.1571 -508.03547 0 1714200 -508.0368 -508.0368 -2.0918191 -8.5069038 -0.72377618 2.9552226 -508.0368 0 1714300 -508.0368 -508.0368 -0.59512049 1.4921072 -0.54752644 -2.7299422 -508.0368 0 1714400 -508.0368 -508.0368 2.2503676 2.4829469 2.7302542 1.5379017 -508.0368 0 1714500 -508.0368 -508.0368 -0.60958693 -1.0111891 -0.36422498 -0.45334673 -508.0368 0 1714600 -508.0368 -508.0368 -1.1331488 -0.85684029 -1.4894736 -1.0531326 -508.0368 0 1714700 -508.0368 -508.0368 -0.65337032 -0.78642982 -0.78613725 -0.3875439 -508.0368 0 1714800 -508.0368 -508.0368 -0.036848124 -0.096281371 -0.029286242 0.015023242 -508.0368 0 1714900 -508.0368 -508.0368 -0.00016920281 -0.00043000125 0.00012948047 -0.00020708764 -508.0368 0 1715000 -508.0368 -508.0368 -1.8180913e-07 -1.7826049e-06 1.6251831e-06 -3.8800565e-07 -508.0368 0 1715100 -508.0368 -508.0368 -6.1608847e-08 2.6416722e-08 -9.0926975e-08 -1.2031629e-07 -508.0368 0 1715150 -508.0368 -508.0368 -9.0892127e-09 2.0907763e-08 9.4641324e-09 -5.7639533e-08 -508.0368 0 Loop time of 2.9081 on 1 procs for 1041 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.035471806 -508.036804837 -508.036804837 Force two-norm initial, final = 0.51309 5.22798e-11 Force max component initial, final = 0.340168 4.54703e-11 Final line search alpha, max atom move = 1 4.54703e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6276 | 2.6276 | 2.6276 | 0.0 | 90.35 Neigh | 0.029572 | 0.029572 | 0.029572 | 0.0 | 1.02 Comm | 0.075148 | 0.075148 | 0.075148 | 0.0 | 2.58 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.05 Other | | 0.1742 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 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 : 1715150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715150 -507.92372 -507.92372 95.376691 -80.885011 -328.90653 695.92162 -507.92372 0 1715200 -507.92619 -507.92619 2.9965665 -7.3239374 6.206743 10.106894 -507.92619 0 1715300 -507.92627 -507.92627 -0.018014744 1.6802391 3.6761185 -5.4104019 -507.92627 0 1715400 -507.92627 -507.92627 -0.3173393 -0.76361935 0.32149531 -0.50989385 -507.92627 0 1715500 -507.92627 -507.92627 -0.27708846 -0.18183032 -0.37277354 -0.27666152 -507.92627 0 1715600 -507.92627 -507.92627 -4.0104265e-05 -0.0013909744 0.0011218938 0.00014876782 -507.92627 0 1715700 -507.92627 -507.92627 -3.0770218e-07 -5.1518824e-07 -1.1175518e-06 7.0963347e-07 -507.92627 0 1715800 -507.92627 -507.92627 -9.9194341e-08 -8.703404e-08 -1.1863944e-07 -9.1909542e-08 -507.92627 0 1715900 -507.92627 -507.92627 1.2839347e-08 1.3377631e-08 7.724319e-09 1.7416091e-08 -507.92627 0 1715907 -507.92627 -507.92627 -5.6439047e-09 -2.2477139e-08 -2.9397743e-09 8.4851994e-09 -507.92627 0 Loop time of 1.96748 on 1 procs for 757 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 = -507.923716133 -507.926269501 -507.926269501 Force two-norm initial, final = 0.650325 2.23866e-11 Force max component initial, final = 0.549108 1.77392e-11 Final line search alpha, max atom move = 1 1.77392e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7531 | 1.7531 | 1.7531 | 0.0 | 89.10 Neigh | 0.040273 | 0.040273 | 0.040273 | 0.0 | 2.05 Comm | 0.038412 | 0.038412 | 0.038412 | 0.0 | 1.95 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.05 Other | | 0.1345 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37150 ave 37150 max 37150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37150 Ave neighs/atom = 320.259 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 : 1715907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715907 -507.79891 -507.79891 151.37101 -209.25175 -242.54939 905.91416 -507.79891 0 1716000 -507.80274 -507.80274 -16.963472 -35.208978 -32.310782 16.629346 -507.80274 0 1716100 -507.80275 -507.80275 -0.26229029 -1.2109274 1.2361693 -0.81211278 -507.80275 0 1716200 -507.80275 -507.80275 -0.23341802 -1.1356338 0.13940342 0.29597633 -507.80275 0 1716300 -507.80275 -507.80275 0.19888493 0.16369251 0.2333834 0.19957887 -507.80275 0 1716400 -507.80275 -507.80275 0.00055468964 -0.0061621766 0.014525691 -0.0066994459 -507.80275 0 1716500 -507.80275 -507.80275 0.000250875 -0.0021863989 0.0029447858 -5.7619093e-06 -507.80275 0 1716600 -507.80275 -507.80275 0.0026297741 0.0024553803 0.004228029 0.0012059131 -507.80275 0 1716700 -507.80275 -507.80275 -1.713333e-07 -9.7540068e-08 -2.4743682e-07 -1.69023e-07 -507.80275 0 1716797 -507.80275 -507.80275 -8.5445327e-09 -2.4024342e-09 -7.1471385e-09 -1.6084026e-08 -507.80275 0 Loop time of 2.66455 on 1 procs for 890 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 = -507.798910286 -507.802747252 -507.802747252 Force two-norm initial, final = 0.8037 1.46253e-11 Force max component initial, final = 0.714923 1.26912e-11 Final line search alpha, max atom move = 1 1.26912e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3423 | 2.3423 | 2.3423 | 0.0 | 87.91 Neigh | 0.046023 | 0.046023 | 0.046023 | 0.0 | 1.73 Comm | 0.072351 | 0.072351 | 0.072351 | 0.0 | 2.72 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.04 Other | | 0.2027 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716797 -507.66862 -507.66862 183.29391 -309.61947 -186.77503 1046.2762 -507.66862 0 1716800 -507.67139 -507.67139 -494.50472 -12.134781 -1972.5173 501.13791 -507.67139 0 1716900 -507.67382 -507.67382 -7.1871119 -1.7410604 -8.0934599 -11.726816 -507.67382 0 1717000 -507.67383 -507.67383 0.1382137 -2.2503094 0.14674728 2.5182032 -507.67383 0 1717100 -507.67383 -507.67383 -1.5014366 -1.2260253 -2.1905996 -1.0876849 -507.67383 0 1717200 -507.67383 -507.67383 -0.0015765139 -0.010641618 -0.0066923452 0.012604421 -507.67383 0 1717300 -507.67383 -507.67383 -6.1427742e-06 -2.3882552e-05 3.6169281e-05 -3.0715052e-05 -507.67383 0 1717400 -507.67383 -507.67383 -5.1450822e-09 -9.5774163e-08 1.1780284e-07 -3.7463926e-08 -507.67383 0 1717485 -507.67383 -507.67383 2.1729137e-09 1.2898198e-08 4.3581213e-09 -1.0737578e-08 -507.67383 0 Loop time of 2.03973 on 1 procs for 688 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 = -507.668623441 -507.673826989 -507.673826989 Force two-norm initial, final = 0.923966 1.42655e-11 Force max component initial, final = 0.825897 1.01864e-11 Final line search alpha, max atom move = 1 1.01864e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7365 | 1.7365 | 1.7365 | 0.0 | 85.13 Neigh | 0.095803 | 0.095803 | 0.095803 | 0.0 | 4.70 Comm | 0.064592 | 0.064592 | 0.064592 | 0.0 | 3.17 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.04 Other | | 0.1419 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 1717485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717485 -507.54305 -507.54305 221.01778 -368.1016 -121.41834 1152.5733 -507.54305 0 1717500 -507.54886 -507.54886 -190.32374 -30.920378 -319.66663 -220.38422 -507.54886 0 1717600 -507.5497 -507.5497 -9.4581999 -6.6160091 -29.736144 7.9775534 -507.5497 0 1717700 -507.54971 -507.54971 -0.78854847 0.26778114 0.51052494 -3.1439515 -507.54971 0 1717800 -507.54971 -507.54971 0.041391616 0.18696868 -0.0066117689 -0.056182061 -507.54971 0 1717900 -507.54971 -507.54971 -0.1005061 -0.041149146 -0.090884993 -0.16948416 -507.54971 0 1718000 -507.54971 -507.54971 -0.00027788465 -0.00029758438 -0.00026964781 -0.00026642175 -507.54971 0 1718100 -507.54971 -507.54971 -7.1729577e-06 -6.1742039e-06 -5.566731e-06 -9.777938e-06 -507.54971 0 1718200 -507.54971 -507.54971 -4.6803504e-07 -6.6206159e-07 -1.1810669e-07 -6.2393683e-07 -507.54971 0 1718245 -507.54971 -507.54971 3.5287695e-08 3.4032798e-08 4.4045257e-08 2.7785031e-08 -507.54971 0 Loop time of 2.30052 on 1 procs for 760 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 = -507.543047007 -507.549710452 -507.549710452 Force two-norm initial, final = 1.01676 5.09651e-11 Force max component initial, final = 0.910109 3.47914e-11 Final line search alpha, max atom move = 1 3.47914e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0242 | 2.0242 | 2.0242 | 0.0 | 87.99 Neigh | 0.087457 | 0.087457 | 0.087457 | 0.0 | 3.80 Comm | 0.036106 | 0.036106 | 0.036106 | 0.0 | 1.57 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.04 Other | | 0.1517 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718245 -507.43004 -507.43004 123.35965 -511.1967 -117.71052 998.98617 -507.43004 0 1718300 -507.43533 -507.43533 -22.310227 -31.137579 -22.011928 -13.781175 -507.43533 0 1718400 -507.43546 -507.43546 5.8038517 6.0465036 8.748941 2.6161106 -507.43546 0 1718500 -507.43546 -507.43546 -1.3631023 -1.5275434 -0.53505583 -2.0267076 -507.43546 0 1718600 -507.43546 -507.43546 -0.57685806 -0.6368141 -0.56603284 -0.52772725 -507.43546 0 1718700 -507.43546 -507.43546 0.32767065 0.17881315 0.26311954 0.54107927 -507.43546 0 1718800 -507.43546 -507.43546 0.22908747 0.44577942 0.29385669 -0.052373691 -507.43546 0 1718900 -507.43546 -507.43546 -0.040371752 0.1035996 0.021486215 -0.24620107 -507.43546 0 1718951 -507.43546 -507.43546 0.082235166 0.068388517 0.10027388 0.078043103 -507.43546 0 Loop time of 1.57629 on 1 procs for 706 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 = -507.430040781 -507.43545883 -507.43545883 Force two-norm initial, final = 0.942588 0.000114453 Force max component initial, final = 0.789174 7.92337e-05 Final line search alpha, max atom move = 1 7.92337e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3927 | 1.3927 | 1.3927 | 0.0 | 88.35 Neigh | 0.039839 | 0.039839 | 0.039839 | 0.0 | 2.53 Comm | 0.029545 | 0.029545 | 0.029545 | 0.0 | 1.87 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.05 Other | | 0.1132 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718951 -507.32754 -507.32754 20.100635 -611.99442 -119.05281 791.34914 -507.32754 0 1719000 -507.33124 -507.33124 -2.039961 -7.0259539 -3.0224182 3.928489 -507.33124 0 1719100 -507.33135 -507.33135 22.188923 32.515966 10.12943 23.921374 -507.33135 0 1719200 -507.33136 -507.33136 -0.35734436 0.41021827 0.026051329 -1.5083027 -507.33136 0 1719294 -507.33136 -507.33136 -0.10045881 -0.03609837 -0.076728918 -0.18854916 -507.33136 0 Loop time of 0.908138 on 1 procs for 343 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 = -507.327535361 -507.331356911 -507.331356911 Force two-norm initial, final = 0.838271 0.000177715 Force max component initial, final = 0.62538 0.000148995 Final line search alpha, max atom move = 1 0.000148995 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72399 | 0.72399 | 0.72399 | 0.0 | 79.72 Neigh | 0.1131 | 0.1131 | 0.1131 | 0.0 | 12.45 Comm | 0.016602 | 0.016602 | 0.016602 | 0.0 | 1.83 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.05 Other | | 0.05393 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 1719294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719294 -507.23613 -507.23613 -53.862237 -644.08842 -123.37353 605.87524 -507.23613 0 1719300 -507.238 -507.238 -274.17807 -319.55309 -305.96561 -197.01551 -507.238 0 1719400 -507.23866 -507.23866 -12.512676 -73.1434 51.857096 -16.251725 -507.23866 0 1719500 -507.23868 -507.23868 -2.0856306 -2.6445872 -1.3590501 -2.2532546 -507.23868 0 1719600 -507.23868 -507.23868 0.95019661 0.025727833 1.3707251 1.4541369 -507.23868 0 1719700 -507.23868 -507.23868 -0.011597074 0.037805314 0.033817062 -0.1064136 -507.23868 0 1719800 -507.23868 -507.23868 -0.00079008518 -0.00041619887 -0.00067850925 -0.0012755474 -507.23868 0 1719900 -507.23868 -507.23868 -0.00010060936 -0.00010678545 -8.562584e-05 -0.00010941679 -507.23868 0 1720000 -507.23868 -507.23868 6.7351482e-06 6.9021437e-06 6.8770887e-06 6.4262121e-06 -507.23868 0 1720100 -507.23868 -507.23868 1.2989204e-08 1.6504259e-08 1.8673467e-08 3.7898858e-09 -507.23868 0 1720148 -507.23868 -507.23868 -1.5947023e-09 -1.7705058e-09 -1.6821055e-09 -1.3314956e-09 -507.23868 0 Loop time of 2.07961 on 1 procs for 854 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 = -507.23613202 -507.238684964 -507.238684964 Force two-norm initial, final = 0.738734 3.30533e-12 Force max component initial, final = 0.509152 1.40016e-12 Final line search alpha, max atom move = 1 1.40016e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8226 | 1.8226 | 1.8226 | 0.0 | 87.64 Neigh | 0.088588 | 0.088588 | 0.088588 | 0.0 | 4.26 Comm | 0.046163 | 0.046163 | 0.046163 | 0.0 | 2.22 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.05 Other | | 0.1211 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1720148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720148 -507.15788 -507.15788 -92.166724 -597.68962 -133.14609 454.33554 -507.15788 0 1720200 -507.15947 -507.15947 -46.673983 -62.217805 0.060872527 -77.865015 -507.15947 0 1720300 -507.15949 -507.15949 -0.27442803 -0.26002179 -0.18116734 -0.38209495 -507.15949 0 1720400 -507.15949 -507.15949 0.20521176 0.41962053 0.0080183644 0.18799638 -507.15949 0 1720500 -507.15949 -507.15949 0.0020464836 0.01077649 -0.014652382 0.010015343 -507.15949 0 1720600 -507.15949 -507.15949 6.4720326e-06 1.7962534e-05 -3.2237995e-06 4.6773633e-06 -507.15949 0 1720700 -507.15949 -507.15949 1.148203e-07 1.4087988e-07 8.1467921e-08 1.221131e-07 -507.15949 0 1720726 -507.15949 -507.15949 6.1124811e-09 1.3882998e-08 3.4782533e-09 9.7619205e-10 -507.15949 0 Loop time of 1.73305 on 1 procs for 578 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 = -507.157876643 -507.159489945 -507.159489945 Force two-norm initial, final = 0.627954 1.58834e-11 Force max component initial, final = 0.472575 1.09804e-11 Final line search alpha, max atom move = 1 1.09804e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5287 | 1.5287 | 1.5287 | 0.0 | 88.21 Neigh | 0.031886 | 0.031886 | 0.031886 | 0.0 | 1.84 Comm | 0.052848 | 0.052848 | 0.052848 | 0.0 | 3.05 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.04 Other | | 0.1188 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720726 -507.09505 -507.09505 -85.292105 -467.43353 -129.90867 341.46589 -507.09505 0 1720800 -507.09602 -507.09602 -9.6342841 -8.9157423 1.3332932 -21.320403 -507.09602 0 1720900 -507.09602 -507.09602 -0.4123196 -1.0985218 0.22714526 -0.36558224 -507.09602 0 1721000 -507.09602 -507.09602 -0.21203058 -0.3294162 0.013453347 -0.32012888 -507.09602 0 1721100 -507.09602 -507.09602 0.0073658979 -0.28565302 0.14758415 0.16016656 -507.09602 0 1721200 -507.09602 -507.09602 0.0012689591 -0.0066600492 0.0084925173 0.0019744094 -507.09602 0 1721300 -507.09602 -507.09602 3.5382099e-06 -5.1812027e-05 -3.5164614e-06 6.5943118e-05 -507.09602 0 1721400 -507.09602 -507.09602 7.9805834e-09 -3.5545262e-07 2.1962809e-07 1.5976628e-07 -507.09602 0 1721500 -507.09602 -507.09602 1.66393e-08 -7.4945135e-10 4.1662508e-08 9.0048426e-09 -507.09602 0 1721515 -507.09602 -507.09602 -1.2528087e-09 -1.866158e-09 -1.3258453e-09 -5.6642284e-10 -507.09602 0 Loop time of 2.2551 on 1 procs for 789 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 = -507.095050019 -507.096021241 -507.096021241 Force two-norm initial, final = 0.488784 2.86632e-12 Force max component initial, final = 0.369643 1.4761e-12 Final line search alpha, max atom move = 1 1.4761e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9957 | 1.9957 | 1.9957 | 0.0 | 88.50 Neigh | 0.051088 | 0.051088 | 0.051088 | 0.0 | 2.27 Comm | 0.06838 | 0.06838 | 0.06838 | 0.0 | 3.03 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.04 Other | | 0.1387 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 1721515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721515 -507.04972 -507.04972 -44.362437 -279.40003 -109.96204 256.27476 -507.04972 0 1721600 -507.05026 -507.05026 -1.4981137 -6.4000876 5.7255877 -3.8198413 -507.05026 0 1721700 -507.05026 -507.05026 0.10479914 0.10760478 0.111817 0.094975642 -507.05026 0 1721800 -507.05026 -507.05026 0.0011670345 -0.0034648024 0.021236735 -0.01427083 -507.05026 0 1721900 -507.05026 -507.05026 0.00021918122 0.00017164673 0.00015939131 0.00032650561 -507.05026 0 1722000 -507.05026 -507.05026 -1.093385e-08 1.0830404e-08 -1.9155135e-08 -2.447682e-08 -507.05026 0 1722055 -507.05026 -507.05026 7.1819185e-09 8.4638111e-09 -1.3660858e-09 1.444803e-08 -507.05026 0 Loop time of 1.58619 on 1 procs for 540 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 = -507.049721217 -507.050257737 -507.050257737 Force two-norm initial, final = 0.328266 1.34746e-11 Force max component initial, final = 0.220975 1.14266e-11 Final line search alpha, max atom move = 1 1.14266e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4015 | 1.4015 | 1.4015 | 0.0 | 88.36 Neigh | 0.043897 | 0.043897 | 0.043897 | 0.0 | 2.77 Comm | 0.049774 | 0.049774 | 0.049774 | 0.0 | 3.14 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.04 Other | | 0.09022 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 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 : 1722055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722055 -507.02294 -507.02294 -5.5036505 -105.09917 -83.593387 172.18161 -507.02294 0 1722100 -507.02315 -507.02315 4.6477943 -22.820494 9.4654786 27.298399 -507.02315 0 1722200 -507.02316 -507.02316 -0.052204517 -0.10637263 0.21364564 -0.26388656 -507.02316 0 1722300 -507.02316 -507.02316 0.021451295 0.069680803 0.057212406 -0.062539324 -507.02316 0 1722400 -507.02316 -507.02316 -0.00019379344 0.00039167233 -0.00043462971 -0.00053842292 -507.02316 0 1722500 -507.02316 -507.02316 2.5361689e-06 -3.0450069e-06 8.0593979e-06 2.5941155e-06 -507.02316 0 1722600 -507.02316 -507.02316 3.7390219e-08 5.9338928e-08 2.7006265e-08 2.5825463e-08 -507.02316 0 1722618 -507.02316 -507.02316 -2.7007727e-09 5.0367785e-09 -5.1851004e-11 -1.3087246e-08 -507.02316 0 Loop time of 1.46522 on 1 procs for 563 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 = -507.022937554 -507.023159572 -507.023159572 Force two-norm initial, final = 0.184208 1.14065e-11 Force max component initial, final = 0.136192 1.03518e-11 Final line search alpha, max atom move = 1 1.03518e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3227 | 1.3227 | 1.3227 | 0.0 | 90.27 Neigh | 0.034526 | 0.034526 | 0.034526 | 0.0 | 2.36 Comm | 0.039849 | 0.039849 | 0.039849 | 0.0 | 2.72 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.04 Other | | 0.06742 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722618 -507.01405 -507.01405 3.3290434 -1.8668124 -55.783562 67.637505 -507.01405 0 1722700 -507.01408 -507.01408 0.8843232 1.1972775 0.43069471 1.0249974 -507.01408 0 1722800 -507.01408 -507.01408 -0.0062461247 -0.0066425854 -0.0099751627 -0.0021206259 -507.01408 0 1722900 -507.01408 -507.01408 -9.8697469e-05 -2.4522632e-05 -0.00027370239 2.1326129e-06 -507.01408 0 1723000 -507.01408 -507.01408 -4.4577934e-06 6.9337903e-06 -3.1806583e-05 1.1499413e-05 -507.01408 0 1723079 -507.01408 -507.01408 1.745769e-09 -1.5830748e-07 1.0136224e-08 1.5340856e-07 -507.01408 0 Loop time of 0.927027 on 1 procs for 461 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.014051651 -507.014082418 -507.014082418 Force two-norm initial, final = 0.073132 1.90482e-10 Force max component initial, final = 0.0535046 1.25232e-10 Final line search alpha, max atom move = 1 1.25232e-10 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84887 | 0.84887 | 0.84887 | 0.0 | 91.57 Neigh | 0.0032182 | 0.0032182 | 0.0032182 | 0.0 | 0.35 Comm | 0.018012 | 0.018012 | 0.018012 | 0.0 | 1.94 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.05 Other | | 0.05633 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37290 ave 37290 max 37290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37290 Ave neighs/atom = 321.466 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 : 1723079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723079 -507.02256 -507.02256 12.633759 103.79808 -23.401389 -42.49541 -507.02256 0 1723100 -507.02259 -507.02259 2.0693477 2.4550126 2.3483723 1.4046583 -507.02259 0 1723200 -507.02259 -507.02259 -1.1313701 -0.93995664 -2.101782 -0.35237168 -507.02259 0 1723300 -507.02259 -507.02259 0.23788043 0.088815801 0.56099008 0.063835422 -507.02259 0 1723400 -507.02259 -507.02259 0.016155551 -0.070925084 0.019582955 0.099808783 -507.02259 0 1723500 -507.02259 -507.02259 -9.2086995e-05 -0.0010624716 -0.001580943 0.0023671536 -507.02259 0 1723600 -507.02259 -507.02259 -0.00014070852 -0.00017513033 -0.00011131991 -0.00013567532 -507.02259 0 1723700 -507.02259 -507.02259 3.3113127e-08 -6.8108046e-07 1.0899367e-06 -3.0951688e-07 -507.02259 0 1723739 -507.02259 -507.02259 -2.1841769e-08 -2.378304e-08 -4.1396242e-10 -4.1328305e-08 -507.02259 0 Loop time of 1.42602 on 1 procs for 660 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 = -507.022564513 -507.022592148 -507.022592148 Force two-norm initial, final = 0.0935963 4.71259e-11 Force max component initial, final = 0.0821123 3.2694e-11 Final line search alpha, max atom move = 1 3.2694e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3045 | 1.3045 | 1.3045 | 0.0 | 91.48 Neigh | 0.0087006 | 0.0087006 | 0.0087006 | 0.0 | 0.61 Comm | 0.027221 | 0.027221 | 0.027221 | 0.0 | 1.91 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.05 Other | | 0.08472 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723739 -507.05018 -507.05018 7.1081975 189.94231 5.778749 -174.39646 -507.05018 0 1723800 -507.05041 -507.05041 -7.6883917 3.1022498 -13.740928 -12.426497 -507.05041 0 1723900 -507.05041 -507.05041 2.0481661 3.5641532 0.41687739 2.1634676 -507.05041 0 1724000 -507.05041 -507.05041 0.046540745 -0.11209222 0.084374599 0.16733986 -507.05041 0 1724100 -507.05041 -507.05041 0.00017628981 0.0031762254 0.0026396065 -0.0052869625 -507.05041 0 1724200 -507.05041 -507.05041 1.6779075e-05 1.3594894e-05 1.5027533e-05 2.1714797e-05 -507.05041 0 1724300 -507.05041 -507.05041 2.1969832e-08 3.8157922e-08 1.7282122e-08 1.046945e-08 -507.05041 0 1724400 -507.05041 -507.05041 -1.3082159e-09 -8.807697e-09 5.5918006e-09 -7.0875135e-10 -507.05041 0 1724464 -507.05041 -507.05041 4.9813321e-09 8.6909941e-09 6.1145166e-09 1.3848562e-10 -507.05041 0 Loop time of 1.57515 on 1 procs for 725 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 = -507.050176582 -507.05041374 -507.05041374 Force two-norm initial, final = 0.21408 8.90986e-12 Force max component initial, final = 0.150256 6.87419e-12 Final line search alpha, max atom move = 1 6.87419e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4251 | 1.4251 | 1.4251 | 0.0 | 90.48 Neigh | 0.023474 | 0.023474 | 0.023474 | 0.0 | 1.49 Comm | 0.030165 | 0.030165 | 0.030165 | 0.0 | 1.92 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.05 Other | | 0.09543 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724464 -507.09857 -507.09857 22.203168 330.03843 37.598468 -301.0274 -507.09857 0 1724500 -507.09914 -507.09914 15.534824 6.203317 -58.817974 99.219131 -507.09914 0 1724600 -507.09919 -507.09919 -1.8422777 0.32703781 -5.5265613 -0.3273095 -507.09919 0 1724700 -507.0992 -507.0992 -0.78255559 1.3406805 -1.3106145 -2.3777328 -507.0992 0 1724800 -507.0992 -507.0992 0.23521606 1.3785118 -0.74280773 0.06994408 -507.0992 0 1724900 -507.0992 -507.0992 0.097394149 0.01889837 0.16643305 0.10685103 -507.0992 0 1725000 -507.0992 -507.0992 0.0055787897 -0.0020208669 0.00098755941 0.017769677 -507.0992 0 1725100 -507.0992 -507.0992 0.00023842173 0.00092932137 0.0013337163 -0.0015477725 -507.0992 0 1725200 -507.0992 -507.0992 -1.2432753e-07 -1.863491e-05 -1.8362349e-05 3.6624276e-05 -507.0992 0 1725300 -507.0992 -507.0992 -4.963261e-08 1.0363407e-08 -6.4440411e-09 -1.528172e-07 -507.0992 0 1725305 -507.0992 -507.0992 1.4085387e-08 5.5305214e-08 -2.359824e-09 -1.0689229e-08 -507.0992 0 Loop time of 1.89202 on 1 procs for 841 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 = -507.098574235 -507.099195474 -507.099195474 Force two-norm initial, final = 0.369305 5.3404e-11 Force max component initial, final = 0.261057 4.37364e-11 Final line search alpha, max atom move = 1 4.37364e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.669 | 1.669 | 1.669 | 0.0 | 88.21 Neigh | 0.068474 | 0.068474 | 0.068474 | 0.0 | 3.62 Comm | 0.036644 | 0.036644 | 0.036644 | 0.0 | 1.94 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.05 Other | | 0.1168 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 1725305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725305 -507.16752 -507.16752 40.77578 481.11262 64.909938 -423.69521 -507.16752 0 1725400 -507.16866 -507.16866 2.2589096 -0.50954567 2.5169104 4.769364 -507.16866 0 1725500 -507.16867 -507.16867 -0.0081620299 0.45788855 2.6520389 -3.1344136 -507.16867 0 1725600 -507.16867 -507.16867 -0.063388318 -0.12272567 -0.078712685 0.011273401 -507.16867 0 1725700 -507.16867 -507.16867 3.2941023e-05 0.0047524083 -0.0040100506 -0.00064353465 -507.16867 0 1725800 -507.16867 -507.16867 -2.0256416e-06 -7.747782e-07 -3.418476e-06 -1.8836706e-06 -507.16867 0 1725814 -507.16867 -507.16867 -1.1421388e-07 -9.0630569e-08 -1.5345956e-07 -9.8551523e-08 -507.16867 0 Loop time of 1.12352 on 1 procs for 509 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 = -507.167520236 -507.168670768 -507.168670768 Force two-norm initial, final = 0.528403 2.75174e-10 Force max component initial, final = 0.380503 1.21358e-10 Final line search alpha, max atom move = 1 1.21358e-10 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95093 | 0.95093 | 0.95093 | 0.0 | 84.64 Neigh | 0.061194 | 0.061194 | 0.061194 | 0.0 | 5.45 Comm | 0.048382 | 0.048382 | 0.048382 | 0.0 | 4.31 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.05 Other | | 0.06237 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 1725814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725814 -507.25537 -507.25537 37.289577 588.41929 76.048035 -552.59859 -507.25537 0 1725900 -507.2572 -507.2572 7.9860665 -8.7501941 -38.608702 71.317096 -507.2572 0 1726000 -507.25724 -507.25724 1.2005248 0.58267357 7.0164968 -3.997596 -507.25724 0 1726100 -507.25724 -507.25724 0.00040967869 -2.5129254 -0.59860916 3.1127636 -507.25724 0 1726200 -507.25724 -507.25724 0.33912429 0.19497842 -0.26024017 1.0826346 -507.25724 0 1726300 -507.25724 -507.25724 0.19850117 0.13916271 -0.0041860095 0.46052681 -507.25724 0 1726400 -507.25724 -507.25724 0.041928003 0.086586294 0.022535024 0.016662689 -507.25724 0 1726500 -507.25724 -507.25724 0.022029283 -0.046693849 0.095830782 0.016950918 -507.25724 0 1726600 -507.25724 -507.25724 -6.9399719e-06 0.00021164992 -0.00013735832 -9.5111518e-05 -507.25724 0 1726700 -507.25724 -507.25724 2.3854035e-07 3.5608342e-07 1.3170992e-07 2.278277e-07 -507.25724 0 1726736 -507.25724 -507.25724 6.9951077e-09 4.8099135e-09 4.615146e-09 1.1560264e-08 -507.25724 0 Loop time of 2.03688 on 1 procs for 922 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 = -507.255371276 -507.257238005 -507.257238005 Force two-norm initial, final = 0.665251 1.30631e-11 Force max component initial, final = 0.465293 9.14184e-12 Final line search alpha, max atom move = 1 9.14184e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7905 | 1.7905 | 1.7905 | 0.0 | 87.91 Neigh | 0.090947 | 0.090947 | 0.090947 | 0.0 | 4.47 Comm | 0.041558 | 0.041558 | 0.041558 | 0.0 | 2.04 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.05 Other | | 0.1126 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 1726736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726736 -507.35997 -507.35997 0.40829318 631.38563 71.430406 -701.59116 -507.35997 0 1726800 -507.36276 -507.36276 -15.705954 -32.114801 5.3422513 -20.345313 -507.36276 0 1726900 -507.36281 -507.36281 1.9792432 2.406868 2.1506588 1.3802028 -507.36281 0 1727000 -507.36281 -507.36281 0.75376268 0.8357932 1.8086811 -0.38318623 -507.36281 0 1727100 -507.36281 -507.36281 1.0574711 1.0641963 1.2331718 0.87504525 -507.36281 0 1727200 -507.36281 -507.36281 -0.0018405457 -0.0045647832 -0.00648392 0.0055270661 -507.36281 0 1727300 -507.36281 -507.36281 -5.6331266e-05 -5.4303229e-05 -5.7613329e-05 -5.7077242e-05 -507.36281 0 1727400 -507.36281 -507.36281 -6.9256507e-08 -4.894201e-08 4.0564186e-08 -1.993917e-07 -507.36281 0 1727500 -507.36281 -507.36281 -2.0386327e-07 -4.8875634e-08 -3.1729274e-07 -2.4542144e-07 -507.36281 0 1727600 -507.36281 -507.36281 2.2392189e-08 1.6398868e-08 1.7842329e-08 3.2935369e-08 -507.36281 0 1727700 -507.36281 -507.36281 -1.8907073e-08 -7.3517043e-09 -1.1314132e-08 -3.8055381e-08 -507.36281 0 1727747 -507.36281 -507.36281 9.4803466e-09 1.5517001e-08 9.8636639e-09 3.0603753e-09 -507.36281 0 Loop time of 3.00372 on 1 procs for 1011 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 = -507.359965197 -507.362810844 -507.362810844 Force two-norm initial, final = 0.779423 1.632e-11 Force max component initial, final = 0.554674 1.22624e-11 Final line search alpha, max atom move = 1 1.22624e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7169 | 2.7169 | 2.7169 | 0.0 | 90.45 Neigh | 0.038399 | 0.038399 | 0.038399 | 0.0 | 1.28 Comm | 0.072449 | 0.072449 | 0.072449 | 0.0 | 2.41 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.04 Other | | 0.1745 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727747 -507.47939 -507.47939 -75.682013 605.26747 68.414469 -900.72798 -507.47939 0 1727800 -507.48347 -507.48347 33.915584 1.6297162 39.412924 60.704111 -507.48347 0 1727900 -507.48364 -507.48364 -0.66395304 -1.1825946 -1.300579 0.49131442 -507.48364 0 1728000 -507.48364 -507.48364 1.1481017 2.5853698 -1.0423338 1.9012691 -507.48364 0 1728100 -507.48364 -507.48364 -0.27010833 2.7953458 1.0631822 -4.668853 -507.48364 0 1728200 -507.48364 -507.48364 -0.0069921228 0.0054768075 0.021142441 -0.047595617 -507.48364 0 1728300 -507.48364 -507.48364 -0.0042355222 -0.0038116743 -0.0038141115 -0.0050807807 -507.48364 0 1728400 -507.48364 -507.48364 -0.0010426086 0.00012975267 0.0021200417 -0.0053776201 -507.48364 0 1728500 -507.48364 -507.48364 -1.1006284e-05 -1.9701356e-05 -2.4762922e-06 -1.0841205e-05 -507.48364 0 1728600 -507.48364 -507.48364 6.8940803e-09 1.7295518e-08 -1.5069345e-09 4.8936578e-09 -507.48364 0 1728619 -507.48364 -507.48364 5.3297207e-11 2.7622187e-09 -3.3199732e-09 7.1764615e-10 -507.48364 0 Loop time of 2.19468 on 1 procs for 872 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 = -507.4793878 -507.483643303 -507.483643303 Force two-norm initial, final = 0.898158 4.79339e-12 Force max component initial, final = 0.711937 2.62357e-12 Final line search alpha, max atom move = 1 2.62357e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9555 | 1.9555 | 1.9555 | 0.0 | 89.10 Neigh | 0.065005 | 0.065005 | 0.065005 | 0.0 | 2.96 Comm | 0.049313 | 0.049313 | 0.049313 | 0.0 | 2.25 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.05 Other | | 0.1236 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728619 -507.61306 -507.61306 -187.26772 516.23683 65.339891 -1143.3799 -507.61306 0 1728700 -507.6191 -507.6191 5.4109107 43.603535 141.37058 -168.74139 -507.6191 0 1728800 -507.61914 -507.61914 -4.9723782 -6.0128635 -7.608635 -1.2956359 -507.61914 0 1728900 -507.61914 -507.61914 -4.0751176 -5.2227366 -3.7278434 -3.2747728 -507.61914 0 1729000 -507.61914 -507.61914 -0.27923275 -0.32012052 -0.30239738 -0.21518034 -507.61914 0 1729100 -507.61914 -507.61914 0.0018094725 0.025351011 -0.012992693 -0.0069299013 -507.61914 0 1729173 -507.61914 -507.61914 -0.00020718693 -0.00081175124 0.00010724561 8.2944828e-05 -507.61914 0 Loop time of 1.40675 on 1 procs for 554 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 = -507.613058648 -507.619142336 -507.619142336 Force two-norm initial, final = 1.03844 6.51432e-07 Force max component initial, final = 0.903445 6.41044e-07 Final line search alpha, max atom move = 1 6.41044e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2368 | 1.2368 | 1.2368 | 0.0 | 87.92 Neigh | 0.063467 | 0.063467 | 0.063467 | 0.0 | 4.51 Comm | 0.028049 | 0.028049 | 0.028049 | 0.0 | 1.99 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.05 Other | | 0.0776 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 1729173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729173 -507.76133 -507.76133 -293.72237 384.61318 55.110707 -1320.891 -507.76133 0 1729200 -507.76788 -507.76788 -209.091 -420.65118 -40.254768 -166.36705 -507.76788 0 1729300 -507.76856 -507.76856 19.299599 -14.878564 42.90112 29.876241 -507.76856 0 1729400 -507.76857 -507.76857 3.3412948 7.8816467 2.113972 0.028265815 -507.76857 0 1729500 -507.76857 -507.76857 0.09659095 -0.047186726 -0.081294088 0.41825366 -507.76857 0 1729600 -507.76857 -507.76857 0.00017581303 -0.0043052445 0.0074702743 -0.0026375907 -507.76857 0 1729700 -507.76857 -507.76857 -9.9341452e-06 -2.2906863e-07 -8.1015235e-06 -2.1471843e-05 -507.76857 0 1729800 -507.76857 -507.76857 1.6621372e-08 1.7493746e-08 1.6312804e-08 1.6057568e-08 -507.76857 0 1729883 -507.76857 -507.76857 -3.7930767e-09 -4.1063604e-09 -1.7785046e-09 -5.4943651e-09 -507.76857 0 Loop time of 1.68608 on 1 procs for 710 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 = -507.761331688 -507.768570816 -507.768570816 Force two-norm initial, final = 1.1391 5.94981e-12 Force max component initial, final = 1.04329 4.34013e-12 Final line search alpha, max atom move = 1 4.34013e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4873 | 1.4873 | 1.4873 | 0.0 | 88.21 Neigh | 0.057346 | 0.057346 | 0.057346 | 0.0 | 3.40 Comm | 0.032829 | 0.032829 | 0.032829 | 0.0 | 1.95 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.05 Other | | 0.1076 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 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 : 1729883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729883 -507.91861 -507.91861 -265.1422 330.71584 102.21385 -1228.3563 -507.91861 0 1729900 -507.92343 -507.92343 -51.863532 25.197335 -227.25309 46.465158 -507.92343 0 1730000 -507.92408 -507.92408 28.440191 -3.061305 45.266782 43.115097 -507.92408 0 1730100 -507.92411 -507.92411 -0.069587389 0.031057974 0.57676709 -0.81658723 -507.92411 0 1730200 -507.92412 -507.92412 -0.40512583 -0.41850825 -0.052051957 -0.74481728 -507.92412 0 1730300 -507.92412 -507.92412 -0.018003286 -0.038562348 -0.021292723 0.0058452122 -507.92412 0 1730400 -507.92412 -507.92412 -0.0098053227 0.027110167 0.015426401 -0.071952536 -507.92412 0 1730451 -507.92412 -507.92412 0.020260706 0.028177906 0.012064722 0.020539491 -507.92412 0 Loop time of 1.54024 on 1 procs for 568 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 = -507.918609954 -507.924115506 -507.924115506 Force two-norm initial, final = 1.05484 3.3438e-05 Force max component initial, final = 0.969812 2.22373e-05 Final line search alpha, max atom move = 1 2.22373e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3351 | 1.3351 | 1.3351 | 0.0 | 86.68 Neigh | 0.081479 | 0.081479 | 0.081479 | 0.0 | 5.29 Comm | 0.029823 | 0.029823 | 0.029823 | 0.0 | 1.94 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.05 Other | | 0.09302 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37270 ave 37270 max 37270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37270 Ave neighs/atom = 321.293 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 : 1730451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730451 -508.06995 -508.06995 -256.7574 200.9306 144.86489 -1116.0677 -508.06995 0 1730500 -508.07376 -508.07376 53.816398 26.636058 120.59822 14.214919 -508.07376 0 1730600 -508.07401 -508.07401 -50.190982 -22.930802 -36.578719 -91.063426 -508.07401 0 1730700 -508.07406 -508.07406 -17.841304 -16.39277 -8.4919115 -28.63923 -508.07406 0 1730800 -508.07406 -508.07406 0.1056996 4.0022977 3.6259425 -7.3111414 -508.07406 0 1730900 -508.07406 -508.07406 -0.81052266 -0.95450211 -0.78151588 -0.69554997 -508.07406 0 1731000 -508.07406 -508.07406 0.018920941 0.02061011 0.012457039 0.023695674 -508.07406 0 1731100 -508.07406 -508.07406 -0.00023867085 -0.00023673309 -0.00041682507 -6.2454384e-05 -508.07406 0 1731200 -508.07406 -508.07406 6.9345122e-06 7.8478373e-06 6.2026817e-06 6.7530177e-06 -508.07406 0 1731300 -508.07406 -508.07406 2.3396672e-08 1.371174e-08 3.4173629e-09 5.3060914e-08 -508.07406 0 1731400 -508.07406 -508.07406 5.1391438e-10 2.3667241e-09 1.7173074e-09 -2.5422884e-09 -508.07406 0 1731430 -508.07406 -508.07406 8.2240701e-10 -2.5633985e-09 2.9269264e-09 2.1036931e-09 -508.07406 0 Loop time of 3.39264 on 1 procs for 979 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 = -508.069949921 -508.074062786 -508.074062786 Force two-norm initial, final = 0.943539 4.08007e-12 Force max component initial, final = 0.880914 2.30962e-12 Final line search alpha, max atom move = 1 2.30962e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7904 | 2.7904 | 2.7904 | 0.0 | 82.25 Neigh | 0.32274 | 0.32274 | 0.32274 | 0.0 | 9.51 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 2.95 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.04 Other | | 0.1778 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 Neighbor list builds = 282 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731430 -508.20718 -508.20718 -284.79569 -18.300215 204.83294 -1040.9198 -508.20718 0 1731500 -508.21027 -508.21027 -36.813571 -35.013204 -56.13646 -19.291051 -508.21027 0 1731600 -508.21035 -508.21035 -7.4535312 -18.261821 -8.039354 3.9405818 -508.21035 0 1731700 -508.21035 -508.21035 0.94536091 3.2215701 1.3263301 -1.7118175 -508.21035 0 1731800 -508.21035 -508.21035 0.47825456 0.69364645 0.36074546 0.38037177 -508.21035 0 1731900 -508.21035 -508.21035 0.027840604 0.050351022 0.0074210999 0.025749691 -508.21035 0 1732000 -508.21035 -508.21035 0.016331767 0.0039734784 0.014054823 0.030966999 -508.21035 0 1732100 -508.21035 -508.21035 7.3499635e-05 -0.00013440554 0.00023858043 0.00011632401 -508.21035 0 1732200 -508.21035 -508.21035 7.9808092e-09 2.9085216e-08 1.4034863e-08 -1.9177652e-08 -508.21035 0 1732294 -508.21035 -508.21035 3.4827112e-09 2.0133821e-08 -2.2302266e-09 -7.4554608e-09 -508.21035 0 Loop time of 2.3108 on 1 procs for 864 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 = -508.207184655 -508.210350428 -508.210350428 Force two-norm initial, final = 0.871658 1.82321e-11 Force max component initial, final = 0.821424 1.58847e-11 Final line search alpha, max atom move = 1 1.58847e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9651 | 1.9651 | 1.9651 | 0.0 | 85.04 Neigh | 0.12803 | 0.12803 | 0.12803 | 0.0 | 5.54 Comm | 0.047171 | 0.047171 | 0.047171 | 0.0 | 2.04 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.05 Other | | 0.1693 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 Neighbor list builds = 158 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732294 -508.32351 -508.32351 -298.83829 -281.06448 293.40248 -908.85285 -508.32351 0 1732300 -508.32506 -508.32506 -9.5809167 -48.824291 -2.2662845 22.347826 -508.32506 0 1732400 -508.32569 -508.32569 2.5158157 2.3302366 1.9304366 3.2867738 -508.32569 0 1732500 -508.32569 -508.32569 1.0166207 -0.14153776 -1.3531025 4.5445025 -508.32569 0 1732600 -508.32569 -508.32569 -0.3582243 0.69873284 -0.23689012 -1.5365156 -508.32569 0 1732700 -508.32569 -508.32569 0.073330447 0.096083315 0.15171379 -0.02780577 -508.32569 0 1732800 -508.32569 -508.32569 0.12143196 0.064488592 0.045151986 0.25465529 -508.32569 0 1732900 -508.32569 -508.32569 -0.0053436228 -0.024089735 0.00054749733 0.0075113698 -508.32569 0 1733000 -508.32569 -508.32569 0.0062851959 0.0062285214 0.00636314 0.0062639264 -508.32569 0 1733100 -508.32569 -508.32569 -1.1867717e-07 -1.9273322e-06 1.2576522e-06 3.1364852e-07 -508.32569 0 1733193 -508.32569 -508.32569 -1.363466e-08 -1.5456263e-08 -1.1761939e-08 -1.3685778e-08 -508.32569 0 Loop time of 1.99044 on 1 procs for 899 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 = -508.323509082 -508.325690726 -508.325690726 Force two-norm initial, final = 0.809608 1.88477e-11 Force max component initial, final = 0.717067 1.21936e-11 Final line search alpha, max atom move = 1 1.21936e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7652 | 1.7652 | 1.7652 | 0.0 | 88.68 Neigh | 0.051989 | 0.051989 | 0.051989 | 0.0 | 2.61 Comm | 0.040036 | 0.040036 | 0.040036 | 0.0 | 2.01 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.05 Other | | 0.132 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37270 ave 37270 max 37270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37270 Ave neighs/atom = 321.293 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733193 -508.41296 -508.41296 -283.25203 -502.22054 366.69123 -714.22676 -508.41296 0 1733200 -508.4139 -508.4139 -18.052856 -35.560046 -22.975429 4.3769051 -508.4139 0 1733300 -508.41428 -508.41428 -2.2488027 -5.7613661 3.1013089 -4.086351 -508.41428 0 1733400 -508.41429 -508.41429 0.031428808 0.38063128 -0.30859622 0.022251367 -508.41429 0 1733500 -508.41429 -508.41429 0.21678445 0.27986378 0.0010910088 0.36939856 -508.41429 0 1733600 -508.41429 -508.41429 -0.014246565 -0.023946615 -0.017330576 -0.0014625044 -508.41429 0 1733700 -508.41429 -508.41429 1.625791e-05 2.3209393e-05 1.3386631e-05 1.2177707e-05 -508.41429 0 1733747 -508.41429 -508.41429 1.5643323e-06 7.4624378e-07 5.5339998e-07 3.3933531e-06 -508.41429 0 Loop time of 1.48475 on 1 procs for 554 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 = -508.412962637 -508.41428642 -508.41428642 Force two-norm initial, final = 0.761068 4.24972e-09 Force max component initial, final = 0.563409 2.67694e-09 Final line search alpha, max atom move = 1 2.67694e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3052 | 1.3052 | 1.3052 | 0.0 | 87.91 Neigh | 0.043966 | 0.043966 | 0.043966 | 0.0 | 2.96 Comm | 0.025641 | 0.025641 | 0.025641 | 0.0 | 1.73 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.04 Other | | 0.1092 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 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 : 1733747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733747 -508.47114 -508.47114 -201.72336 -602.46515 428.63767 -431.34261 -508.47114 0 1733800 -508.47169 -508.47169 4.8637358 4.2985153 5.5668823 4.7258099 -508.47169 0 1733900 -508.47169 -508.47169 0.33602135 0.2177024 1.4532183 -0.66285662 -508.47169 0 1734000 -508.47169 -508.47169 -0.10936636 0.22158141 -0.41017956 -0.13950094 -508.47169 0 1734100 -508.47169 -508.47169 -0.12157691 1.494914 2.0302445 -3.8898892 -508.47169 0 1734200 -508.47169 -508.47169 -0.0084891092 0.0076713397 -0.030130093 -0.0030085742 -508.47169 0 1734300 -508.47169 -508.47169 -9.9369628e-05 -8.7175673e-05 -5.0249784e-05 -0.00016068343 -508.47169 0 1734400 -508.47169 -508.47169 -8.6240692e-07 -1.3867345e-05 -5.5879487e-06 1.6868073e-05 -508.47169 0 1734500 -508.47169 -508.47169 -1.6660642e-11 -1.8578746e-08 1.1759782e-08 6.7689823e-09 -508.47169 0 1734518 -508.47169 -508.47169 -1.5047052e-10 2.2745337e-08 -1.1833843e-08 -1.1362906e-08 -508.47169 0 Loop time of 1.9788 on 1 procs for 771 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 = -508.47113977 -508.471694699 -508.471694699 Force two-norm initial, final = 0.680365 3.10474e-11 Force max component initial, final = 0.47517 1.7942e-11 Final line search alpha, max atom move = 1 1.7942e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7922 | 1.7922 | 1.7922 | 0.0 | 90.57 Neigh | 0.013761 | 0.013761 | 0.013761 | 0.0 | 0.70 Comm | 0.03091 | 0.03091 | 0.03091 | 0.0 | 1.56 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.04 Other | | 0.1409 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734518 -508.49547 -508.49547 -63.192915 -572.71823 484.96697 -101.82749 -508.49547 0 1734600 -508.49563 -508.49563 -1.2353096 4.0469313 -1.8761796 -5.8766804 -508.49563 0 1734700 -508.49563 -508.49563 -0.068789312 -0.39158028 -2.70862 2.8938323 -508.49563 0 1734800 -508.49563 -508.49563 0.29756181 2.429324 0.231558 -1.7681966 -508.49563 0 1734900 -508.49563 -508.49563 0.012049162 -0.27005623 -0.22396639 0.53017011 -508.49563 0 1735000 -508.49563 -508.49563 0.0074851495 -0.0017433916 -0.014880909 0.039079749 -508.49563 0 1735100 -508.49563 -508.49563 0.000618123 0.00090726222 0.00053955876 0.00040754802 -508.49563 0 1735200 -508.49563 -508.49563 4.5205941e-05 7.1319131e-05 0.00011347589 -4.9177194e-05 -508.49563 0 1735300 -508.49563 -508.49563 4.1323193e-07 4.7469363e-07 3.6220842e-07 4.0279374e-07 -508.49563 0 1735374 -508.49563 -508.49563 5.9242192e-10 1.320894e-09 -6.3994125e-10 1.096313e-09 -508.49563 0 Loop time of 1.62309 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 = -508.495473717 -508.495631948 -508.495631948 Force two-norm initial, final = 0.597752 2.26565e-12 Force max component initial, final = 0.451657 1.04193e-12 Final line search alpha, max atom move = 1 1.04193e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4849 | 1.4849 | 1.4849 | 0.0 | 91.48 Neigh | 0.0079026 | 0.0079026 | 0.0079026 | 0.0 | 0.49 Comm | 0.032314 | 0.032314 | 0.032314 | 0.0 | 1.99 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.05 Other | | 0.09697 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735374 -508.48658 -508.48658 71.354846 -492.64716 530.4851 176.2266 -508.48658 0 1735400 -508.48678 -508.48678 13.956221 41.729218 -12.412777 12.552221 -508.48678 0 1735500 -508.48679 -508.48679 -0.44494254 0.062015113 -1.3984505 0.0016077269 -508.48679 0 1735600 -508.48679 -508.48679 0.12482891 0.090650383 0.059343089 0.22449327 -508.48679 0 1735700 -508.48679 -508.48679 0.049155133 0.043370878 -0.0015677323 0.10566225 -508.48679 0 1735800 -508.48679 -508.48679 0.000923041 -0.050928223 -0.0099514266 0.063648773 -508.48679 0 1735900 -508.48679 -508.48679 6.5631447e-07 4.8168793e-06 1.0529546e-07 -2.9532314e-06 -508.48679 0 1736000 -508.48679 -508.48679 6.2746677e-08 7.8083797e-08 -1.2858175e-07 2.3873799e-07 -508.48679 0 1736100 -508.48679 -508.48679 -8.2727375e-10 -5.2061393e-09 2.9751469e-09 -2.5082895e-10 -508.48679 0 1736127 -508.48679 -508.48679 4.9176126e-09 1.8409931e-09 4.9938454e-09 7.9179992e-09 -508.48679 0 Loop time of 1.47969 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.486575611 -508.486785942 -508.486785942 Force two-norm initial, final = 0.589203 7.67474e-12 Force max component initial, final = 0.418336 6.24399e-12 Final line search alpha, max atom move = 1 6.24399e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3495 | 1.3495 | 1.3495 | 0.0 | 91.20 Neigh | 0.0092292 | 0.0092292 | 0.0092292 | 0.0 | 0.62 Comm | 0.029623 | 0.029623 | 0.029623 | 0.0 | 2.00 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.06 Other | | 0.0903 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37446 Ave neighs/atom = 322.81 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736127 -508.51484 -508.51484 -123.76141 -46.425352 -66.440194 -258.41868 -508.51484 0 1736200 -508.515 -508.515 0.26444886 -7.2640337 6.0143687 2.0430115 -508.515 0 1736300 -508.515 -508.515 -0.45366448 -0.32498894 -2.4695503 1.4335458 -508.515 0 1736400 -508.515 -508.515 -1.2763317 0.14711061 -0.24436775 -3.7317379 -508.515 0 1736500 -508.515 -508.515 -0.33288337 -0.23149042 -0.45179803 -0.31536166 -508.515 0 1736600 -508.515 -508.515 3.8516288e-05 -0.00054465917 0.00084442554 -0.00018421751 -508.515 0 1736700 -508.515 -508.515 1.8397777e-05 3.37423e-05 -3.1428426e-06 2.4593875e-05 -508.515 0 1736800 -508.515 -508.515 2.0697955e-08 2.1083511e-08 4.5167849e-09 3.649357e-08 -508.515 0 1736884 -508.515 -508.515 2.3043076e-10 -2.1103292e-09 2.9870577e-10 2.5029157e-09 -508.515 0 Loop time of 1.56065 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.514842365 -508.51500384 -508.51500384 Force two-norm initial, final = 0.219531 3.07725e-12 Force max component initial, final = 0.203795 1.97387e-12 Final line search alpha, max atom move = 1 1.97387e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4203 | 1.4203 | 1.4203 | 0.0 | 91.01 Neigh | 0.010779 | 0.010779 | 0.010779 | 0.0 | 0.69 Comm | 0.031455 | 0.031455 | 0.031455 | 0.0 | 2.02 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.06 Other | | 0.09702 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736884 -508.47647 -508.47647 140.96987 -433.60212 574.35838 282.15334 -508.47647 0 1736900 -508.47673 -508.47673 -2.2370086 -8.5019675 -36.315671 38.106613 -508.47673 0 1737000 -508.47675 -508.47675 4.0744303 5.5633194 2.5692397 4.090732 -508.47675 0 1737100 -508.47675 -508.47675 -2.8512946 -3.2551393 -1.8852322 -3.4135123 -508.47675 0 1737200 -508.47675 -508.47675 0.82027685 0.49093312 1.0768767 0.89302069 -508.47675 0 1737300 -508.47675 -508.47675 -0.0089061115 0.07056049 -0.141556 0.044277172 -508.47675 0 1737400 -508.47675 -508.47675 0.0016771253 0.0018606819 0.0024939621 0.00067673188 -508.47675 0 1737500 -508.47675 -508.47675 7.1277589e-05 -0.0011625344 -0.00043939981 0.001815767 -508.47675 0 1737517 -508.47675 -508.47675 -0.00036934443 -0.00028111733 -0.00036092593 -0.00046599002 -508.47675 0 Loop time of 1.27606 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.476474796 -508.476751574 -508.476751574 Force two-norm initial, final = 0.611786 5.32733e-07 Force max component initial, final = 0.452922 3.67465e-07 Final line search alpha, max atom move = 1 3.67465e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1513 | 1.1513 | 1.1513 | 0.0 | 90.22 Neigh | 0.020174 | 0.020174 | 0.020174 | 0.0 | 1.58 Comm | 0.025988 | 0.025988 | 0.025988 | 0.0 | 2.04 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.06 Other | | 0.07778 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 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 : 1737517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737517 -508.41101 -508.41101 177.47776 -410.8887 594.30899 349.01298 -508.41101 0 1737600 -508.41134 -508.41134 -2.7814473 -2.1285665 -2.8569907 -3.3587847 -508.41134 0 1737700 -508.41134 -508.41134 -1.2837655 -1.4269875 -1.8098975 -0.61441152 -508.41134 0 1737800 -508.41134 -508.41134 -0.13373223 -0.2264759 -0.17554841 0.00082762383 -508.41134 0 1737900 -508.41134 -508.41134 0.005669206 0.0061372232 -0.11924227 0.13011267 -508.41134 0 1738000 -508.41134 -508.41134 -1.3048591e-05 0.00015189886 -6.0656572e-05 -0.00013038806 -508.41134 0 1738100 -508.41134 -508.41134 -1.0468078e-06 -1.3005481e-05 -2.455451e-06 1.2320509e-05 -508.41134 0 1738200 -508.41134 -508.41134 -4.8226601e-08 -2.5823361e-07 1.0548094e-07 8.0728679e-09 -508.41134 0 1738300 -508.41134 -508.41134 -4.9634657e-09 -1.2104194e-09 -1.4085391e-08 4.0541309e-10 -508.41134 0 1738363 -508.41134 -508.41134 5.8704682e-09 1.1899425e-08 -3.1664893e-09 8.8784691e-09 -508.41134 0 Loop time of 1.71956 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.411010827 -508.411340014 -508.411340014 Force two-norm initial, final = 0.635366 1.37962e-11 Force max component initial, final = 0.468691 9.38756e-12 Final line search alpha, max atom move = 1 9.38756e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5631 | 1.5631 | 1.5631 | 0.0 | 90.90 Neigh | 0.015502 | 0.015502 | 0.015502 | 0.0 | 0.90 Comm | 0.034715 | 0.034715 | 0.034715 | 0.0 | 2.02 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.05 Other | | 0.1051 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738363 -508.32513 -508.32513 218.56237 -347.33274 582.75112 420.26873 -508.32513 0 1738400 -508.32554 -508.32554 5.0905775 5.0885874 5.1848482 4.9982971 -508.32554 0 1738500 -508.32557 -508.32557 -0.33822812 0.008723302 -1.7719823 0.74857461 -508.32557 0 1738600 -508.32557 -508.32557 -0.38169684 0.48130216 -2.467471 0.84107828 -508.32557 0 1738700 -508.32557 -508.32557 -0.11468217 0.38990526 -1.0735551 0.33960335 -508.32557 0 1738800 -508.32557 -508.32557 -0.01189842 -0.078938122 -0.014840558 0.058083419 -508.32557 0 1738900 -508.32557 -508.32557 -0.00092275713 0.0082375788 -0.0057225867 -0.0052832635 -508.32557 0 1739000 -508.32557 -508.32557 -0.0016539964 -0.0049724247 0.00019506743 -0.00018463198 -508.32557 0 1739100 -508.32557 -508.32557 -4.9191705e-05 -3.7114163e-05 -6.2047138e-05 -4.8413814e-05 -508.32557 0 1739200 -508.32557 -508.32557 1.2319142e-10 -2.2581232e-09 -9.5154898e-09 1.2143187e-08 -508.32557 0 1739278 -508.32557 -508.32557 2.2873831e-09 2.0094972e-09 -2.9397058e-10 5.1466226e-09 -508.32557 0 Loop time of 1.97713 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.325127601 -508.325571304 -508.325571304 Force two-norm initial, final = 0.633534 9.16227e-12 Force max component initial, final = 0.459622 4.05926e-12 Final line search alpha, max atom move = 1 4.05926e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7881 | 1.7881 | 1.7881 | 0.0 | 90.44 Neigh | 0.023324 | 0.023324 | 0.023324 | 0.0 | 1.18 Comm | 0.040326 | 0.040326 | 0.040326 | 0.0 | 2.04 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.06 Other | | 0.1241 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37438 ave 37438 max 37438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37438 Ave neighs/atom = 322.741 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 : 1739278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739278 -508.2318 -508.2318 328.92828 -139.51569 532.15423 594.14629 -508.2318 0 1739300 -508.23269 -508.23269 20.190773 16.47545 29.48859 14.60828 -508.23269 0 1739400 -508.23282 -508.23282 -0.54405793 -1.22346 -1.4887704 1.0800566 -508.23282 0 1739500 -508.23282 -508.23282 -1.080138 1.049702 -2.8610981 -1.4290178 -508.23282 0 1739600 -508.23282 -508.23282 -0.030753252 -0.0057968874 -0.0015844558 -0.084878412 -508.23282 0 1739700 -508.23282 -508.23282 -0.0086156876 -0.0124648 -0.0059949355 -0.0073873274 -508.23282 0 1739800 -508.23282 -508.23282 4.6578778e-08 -2.6038066e-08 2.4667608e-08 1.4110679e-07 -508.23282 0 1739819 -508.23282 -508.23282 -7.871054e-09 -2.7834025e-08 -8.7777301e-09 1.2998593e-08 -508.23282 0 Loop time of 1.17957 on 1 procs for 541 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.231797438 -508.232818565 -508.232818565 Force two-norm initial, final = 0.650525 1.64933e-10 Force max component initial, final = 0.468671 4.75344e-11 Final line search alpha, max atom move = 1 4.75344e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0506 | 1.0506 | 1.0506 | 0.0 | 89.07 Neigh | 0.030819 | 0.030819 | 0.030819 | 0.0 | 2.61 Comm | 0.024642 | 0.024642 | 0.024642 | 0.0 | 2.09 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.05 Other | | 0.07271 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127 ave 6127 max 6127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37426 ave 37426 max 37426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37426 Ave neighs/atom = 322.638 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 : 1739819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739819 -508.14958 -508.14958 406.55878 83.099527 437.31269 699.26411 -508.14958 0 1739900 -508.15122 -508.15122 -1.5523102 -5.3899753 0.99827091 -0.26522628 -508.15122 0 1740000 -508.15122 -508.15122 -0.26957685 -2.279334 0.63307054 0.83753296 -508.15122 0 1740100 -508.15122 -508.15122 -1.1836225 -1.5016438 0.25563169 -2.3048554 -508.15122 0 1740200 -508.15122 -508.15122 -0.075606525 -0.10465236 -0.083027932 -0.039139281 -508.15122 0 1740300 -508.15122 -508.15122 0.0052997678 -0.0033866177 0.027917139 -0.0086312175 -508.15122 0 1740400 -508.15122 -508.15122 -3.7901098e-05 -4.3646988e-07 -0.00012312605 9.85923e-06 -508.15122 0 1740500 -508.15122 -508.15122 1.336038e-06 6.7960167e-07 3.154223e-06 1.7428924e-07 -508.15122 0 1740600 -508.15122 -508.15122 -2.1699168e-09 -5.2822758e-09 -1.1884363e-09 -3.9038263e-11 -508.15122 0 1740700 -508.15122 -508.15122 1.1338965e-09 9.6600787e-09 3.7164736e-09 -9.9748628e-09 -508.15122 0 1740720 -508.15122 -508.15122 4.9482952e-10 -8.7400323e-10 1.7300386e-09 6.2845323e-10 -508.15122 0 Loop time of 2.02805 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.149583708 -508.151221814 -508.151221814 Force two-norm initial, final = 0.67321 2.03703e-12 Force max component initial, final = 0.551712 1.36529e-12 Final line search alpha, max atom move = 1 1.36529e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8112 | 1.8112 | 1.8112 | 0.0 | 89.31 Neigh | 0.046908 | 0.046908 | 0.046908 | 0.0 | 2.31 Comm | 0.042296 | 0.042296 | 0.042296 | 0.0 | 2.09 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.05 Other | | 0.1263 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37406 ave 37406 max 37406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37406 Ave neighs/atom = 322.466 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 : 1740720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740720 -508.08878 -508.08878 272.15847 13.263442 302.57039 500.64158 -508.08878 0 1740800 -508.08969 -508.08969 -56.930204 -42.700151 -76.497367 -51.593093 -508.08969 0 1740900 -508.0897 -508.0897 -0.50495808 -0.53892047 0.14643826 -1.122392 -508.0897 0 1741000 -508.0897 -508.0897 0.091095536 0.13057583 -0.06197948 0.20469026 -508.0897 0 1741100 -508.0897 -508.0897 -0.65314457 -0.62731213 -0.71441392 -0.61770768 -508.0897 0 1741200 -508.0897 -508.0897 5.0023603e-05 1.3327539e-05 -0.00060015562 0.00073689888 -508.0897 0 1741300 -508.0897 -508.0897 4.4860797e-05 3.7808417e-05 4.3099617e-05 5.3674357e-05 -508.0897 0 1741400 -508.0897 -508.0897 6.2103062e-08 7.7158989e-08 1.1407702e-07 -4.926825e-09 -508.0897 0 1741434 -508.0897 -508.0897 -1.041022e-07 -1.1943663e-07 -1.6636441e-08 -1.7623353e-07 -508.0897 0 Loop time of 1.60995 on 1 procs for 714 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.088777411 -508.089697937 -508.089697937 Force two-norm initial, final = 0.476653 1.68785e-10 Force max component initial, final = 0.395119 1.39095e-10 Final line search alpha, max atom move = 1 1.39095e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4407 | 1.4407 | 1.4407 | 0.0 | 89.49 Neigh | 0.033885 | 0.033885 | 0.033885 | 0.0 | 2.10 Comm | 0.033391 | 0.033391 | 0.033391 | 0.0 | 2.07 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.05 Other | | 0.1009 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741434 -508.0477 -508.0477 91.798722 -120.65984 159.13357 236.92243 -508.0477 0 1741500 -508.04793 -508.04793 -6.7641306 -15.914013 -6.1351815 1.7568022 -508.04793 0 1741600 -508.04793 -508.04793 -2.2658684 -2.0627259 -0.57654498 -4.1583342 -508.04793 0 1741700 -508.04793 -508.04793 -0.59630168 -0.44716753 -0.020859934 -1.3208776 -508.04793 0 1741800 -508.04793 -508.04793 0.018987811 0.094041677 -0.083302079 0.046223834 -508.04793 0 1741900 -508.04793 -508.04793 0.008090836 0.065529988 -0.01392188 -0.027335599 -508.04793 0 1742000 -508.04793 -508.04793 0.0068340374 -0.027072562 0.019876282 0.027698393 -508.04793 0 1742100 -508.04793 -508.04793 0.0013152482 0.0012798243 0.0012033764 0.001462544 -508.04793 0 1742200 -508.04793 -508.04793 1.6285785e-05 -0.00020929753 0.00024865174 9.5031411e-06 -508.04793 0 1742300 -508.04793 -508.04793 1.8590519e-09 1.5247983e-10 1.1338466e-09 4.2908292e-09 -508.04793 0 1742359 -508.04793 -508.04793 4.9609714e-09 4.7720148e-10 9.0766702e-09 5.3290426e-09 -508.04793 0 Loop time of 2.02749 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.047700675 -508.047931255 -508.047931255 Force two-norm initial, final = 0.251202 8.80548e-12 Force max component initial, final = 0.187025 7.16534e-12 Final line search alpha, max atom move = 1 7.16534e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8385 | 1.8385 | 1.8385 | 0.0 | 90.68 Neigh | 0.020595 | 0.020595 | 0.020595 | 0.0 | 1.02 Comm | 0.040821 | 0.040821 | 0.040821 | 0.0 | 2.01 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.05 Other | | 0.1263 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742359 -508.02525 -508.02525 -13.649781 -97.731898 33.834456 22.9481 -508.02525 0 1742400 -508.02526 -508.02526 0.78440556 0.66268512 0.49604277 1.1944888 -508.02526 0 1742500 -508.02526 -508.02526 0.71007414 0.55853151 1.0781025 0.49358839 -508.02526 0 1742600 -508.02526 -508.02526 0.19554635 0.1816325 0.29518368 0.10982287 -508.02526 0 1742700 -508.02526 -508.02526 0.46777942 0.56535142 0.47048897 0.36749787 -508.02526 0 1742800 -508.02526 -508.02526 -0.00089069228 0.0052897692 -0.0028090492 -0.0051527968 -508.02526 0 1742900 -508.02526 -508.02526 0.00042172505 0.0010049348 0.00090114256 -0.00064090221 -508.02526 0 1743000 -508.02526 -508.02526 2.3359824e-06 1.5659319e-06 2.1103702e-07 5.2309782e-06 -508.02526 0 1743100 -508.02526 -508.02526 1.299318e-07 1.5824679e-07 1.8723149e-07 4.4317127e-08 -508.02526 0 1743160 -508.02526 -508.02526 -1.7836975e-08 -3.209692e-08 -5.3783586e-09 -1.6035648e-08 -508.02526 0 Loop time of 1.7823 on 1 procs for 801 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.025247322 -508.025262773 -508.025262773 Force two-norm initial, final = 0.0847989 3.26253e-11 Force max component initial, final = 0.0771557 2.53402e-11 Final line search alpha, max atom move = 1 2.53402e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6312 | 1.6312 | 1.6312 | 0.0 | 91.52 Neigh | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.07 Comm | 0.035473 | 0.035473 | 0.035473 | 0.0 | 1.99 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.05 Other | | 0.1132 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1743160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743160 -508.02244 -508.02244 -96.454875 -47.283469 -87.89474 -154.18642 -508.02244 0 1743200 -508.0226 -508.0226 3.1336908 7.1381127 0.35343602 1.9095238 -508.0226 0 1743300 -508.02261 -508.02261 1.6433607 1.2815587 3.1778904 0.47063291 -508.02261 0 1743400 -508.02261 -508.02261 0.047307697 0.083064811 -0.07242217 0.13128045 -508.02261 0 1743500 -508.02261 -508.02261 -0.0090130766 0.25751008 -0.36236785 0.077818542 -508.02261 0 1743600 -508.02261 -508.02261 0.053803023 0.081165248 0.10611979 -0.025875974 -508.02261 0 1743700 -508.02261 -508.02261 0.0025226987 0.00079116174 0.0066388055 0.00013812891 -508.02261 0 1743800 -508.02261 -508.02261 0.00074531274 0.0007861643 0.00088191505 0.00056785886 -508.02261 0 1743900 -508.02261 -508.02261 -5.6483696e-06 -6.1959439e-06 -5.7565778e-06 -4.992587e-06 -508.02261 0 1744000 -508.02261 -508.02261 -4.313518e-08 -2.431861e-08 -5.6606222e-08 -4.8480709e-08 -508.02261 0 1744044 -508.02261 -508.02261 -1.1988651e-09 -3.5845548e-09 2.1928512e-09 -2.2048916e-09 -508.02261 0 Loop time of 1.98868 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 = -508.022437462 -508.022606713 -508.022606713 Force two-norm initial, final = 0.15421 4.515e-12 Force max component initial, final = 0.121724 2.82965e-12 Final line search alpha, max atom move = 1 2.82965e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.803 | 1.803 | 1.803 | 0.0 | 90.66 Neigh | 0.019924 | 0.019924 | 0.019924 | 0.0 | 1.00 Comm | 0.039781 | 0.039781 | 0.039781 | 0.0 | 2.00 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.06 Other | | 0.1246 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744044 -508.04147 -508.04147 -214.52265 -103.46809 -221.59157 -318.50828 -508.04147 0 1744100 -508.04214 -508.04214 -39.571879 -36.216113 -49.274714 -33.224808 -508.04214 0 1744200 -508.04217 -508.04217 -2.4583196 -2.8492256 -2.8731116 -1.6526215 -508.04217 0 1744300 -508.04217 -508.04217 -2.6039639 -1.9911784 -2.9497566 -2.8709567 -508.04217 0 1744400 -508.04217 -508.04217 4.3501435 -1.4181099 5.4256383 9.0429023 -508.04217 0 1744500 -508.04217 -508.04217 0.30333803 0.30420899 0.21175966 0.39404543 -508.04217 0 1744600 -508.04217 -508.04217 0.16659869 0.17195059 0.12428941 0.20355606 -508.04217 0 1744700 -508.04217 -508.04217 0.081641479 0.12579666 0.074465422 0.044662359 -508.04217 0 1744800 -508.04217 -508.04217 -0.0004906877 0.01836335 -0.03170534 0.011869927 -508.04217 0 1744900 -508.04217 -508.04217 -5.171379e-05 -4.2296729e-05 -6.0629726e-05 -5.2214913e-05 -508.04217 0 1745000 -508.04217 -508.04217 -1.2387869e-06 -1.3692222e-06 -1.1767631e-06 -1.1703753e-06 -508.04217 0 1745087 -508.04217 -508.04217 3.1957592e-09 4.723505e-09 1.193887e-09 3.6698856e-09 -508.04217 0 Loop time of 2.29771 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 = -508.041466081 -508.042170113 -508.042170113 Force two-norm initial, final = 0.334036 5.14289e-12 Force max component initial, final = 0.251425 3.72804e-12 Final line search alpha, max atom move = 1 3.72804e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0682 | 2.0682 | 2.0682 | 0.0 | 90.01 Neigh | 0.039887 | 0.039887 | 0.039887 | 0.0 | 1.74 Comm | 0.046602 | 0.046602 | 0.046602 | 0.0 | 2.03 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 0.06 Other | | 0.1414 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745087 -508.08382 -508.08382 -278.22335 -87.235295 -348.21005 -399.22471 -508.08382 0 1745100 -508.08477 -508.08477 78.451385 195.59274 -60.98537 100.74679 -508.08477 0 1745200 -508.08499 -508.08499 4.0517673 2.6193387 15.329506 -5.793543 -508.08499 0 1745300 -508.085 -508.085 1.5915437 1.7269978 2.7953748 0.2522586 -508.085 0 1745400 -508.085 -508.085 0.010193257 0.12647568 -0.13498047 0.039084551 -508.085 0 1745500 -508.085 -508.085 -1.5565411e-05 0.0001002172 -0.00013914617 -7.7672653e-06 -508.085 0 1745600 -508.085 -508.085 -2.1816564e-08 3.735687e-09 -7.8261522e-08 9.0761439e-09 -508.085 0 1745700 -508.085 -508.085 -5.2971737e-10 2.2496859e-09 -4.1008103e-09 2.6197225e-10 -508.085 0 1745718 -508.085 -508.085 -3.9088651e-09 7.4605397e-09 -1.069985e-08 -8.4872854e-09 -508.085 0 Loop time of 1.43506 on 1 procs for 631 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.083818028 -508.085001265 -508.085001265 Force two-norm initial, final = 0.446418 1.2372e-11 Force max component initial, final = 0.315074 8.44278e-12 Final line search alpha, max atom move = 1 8.44278e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2667 | 1.2667 | 1.2667 | 0.0 | 88.27 Neigh | 0.050866 | 0.050866 | 0.050866 | 0.0 | 3.54 Comm | 0.029943 | 0.029943 | 0.029943 | 0.0 | 2.09 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.06 Other | | 0.08658 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37506 ave 37506 max 37506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37506 Ave neighs/atom = 323.328 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745718 -508.14208 -508.14208 -128.85477 231.28456 -444.76127 -173.0876 -508.14208 0 1745800 -508.14259 -508.14259 0.20171136 16.4177 -6.2242153 -9.5883507 -508.14259 0 1745900 -508.14259 -508.14259 1.3591476 1.1650739 1.8968469 1.015522 -508.14259 0 1746000 -508.1426 -508.1426 -0.10885201 -0.13977072 0.018159531 -0.20494484 -508.1426 0 1746100 -508.1426 -508.1426 0.013084836 -0.081271688 -0.0041548411 0.12468104 -508.1426 0 1746200 -508.1426 -508.1426 9.6916283e-05 1.8268846e-05 -5.6104603e-05 0.00032858461 -508.1426 0 1746300 -508.1426 -508.1426 3.5037473e-06 -1.3090097e-08 -1.0775797e-05 2.1300129e-05 -508.1426 0 1746400 -508.1426 -508.1426 2.5815702e-07 -6.0822522e-07 6.2536846e-07 7.5732782e-07 -508.1426 0 1746500 -508.1426 -508.1426 5.690596e-09 7.3701925e-09 -1.8058823e-09 1.1507478e-08 -508.1426 0 1746509 -508.1426 -508.1426 -3.2824795e-09 -1.5663932e-08 2.6404537e-09 3.1760396e-09 -508.1426 0 Loop time of 1.77398 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 = -508.14208439 -508.142595518 -508.142595518 Force two-norm initial, final = 0.430267 1.86368e-11 Force max component initial, final = 0.350919 1.23558e-11 Final line search alpha, max atom move = 1 1.23558e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5938 | 1.5938 | 1.5938 | 0.0 | 89.84 Neigh | 0.034571 | 0.034571 | 0.034571 | 0.0 | 1.95 Comm | 0.035965 | 0.035965 | 0.035965 | 0.0 | 2.03 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.05 Other | | 0.1085 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746509 -508.19843 -508.19843 49.893302 537.29494 -506.38427 118.76923 -508.19843 0 1746600 -508.19861 -508.19861 2.9610906 3.7224028 0.0037665551 5.1571023 -508.19861 0 1746700 -508.19861 -508.19861 -0.043341377 0.31858055 0.4133331 -0.86193778 -508.19861 0 1746800 -508.19861 -508.19861 0.0051362347 0.013018914 0.0077264506 -0.0053366601 -508.19861 0 1746806 -508.19861 -508.19861 0.057344948 0.06231708 0.029102401 0.080615364 -508.19861 0 Loop time of 0.654242 on 1 procs for 297 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.198425256 -508.198608281 -508.198608281 Force two-norm initial, final = 0.591342 9.41729e-05 Force max component initial, final = 0.423879 6.35976e-05 Final line search alpha, max atom move = 1 6.35976e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58452 | 0.58452 | 0.58452 | 0.0 | 89.34 Neigh | 0.016148 | 0.016148 | 0.016148 | 0.0 | 2.47 Comm | 0.013332 | 0.013332 | 0.013332 | 0.0 | 2.04 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.06 Other | | 0.0398 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37270 ave 37270 max 37270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37270 Ave neighs/atom = 321.293 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 : 1746806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746806 -508.24162 -508.24162 99.585289 634.7151 -540.9551 204.99586 -508.24162 0 1746900 -508.24183 -508.24183 -0.040749956 -0.38078397 0.49099681 -0.23246271 -508.24183 0 1747000 -508.24183 -508.24183 0.039200293 0.12920116 0.034837829 -0.046438109 -508.24183 0 1747100 -508.24183 -508.24183 -0.00013753009 -0.011054157 0.029786596 -0.019145029 -508.24183 0 1747200 -508.24183 -508.24183 -2.581477e-05 4.8500486e-05 9.3358041e-05 -0.00021930284 -508.24183 0 1747300 -508.24183 -508.24183 -3.5047839e-10 -2.0475793e-08 1.3095965e-09 1.8114761e-08 -508.24183 0 1747400 -508.24183 -508.24183 -5.0451268e-09 -6.5951891e-09 -6.9363096e-09 -1.6038818e-09 -508.24183 0 1747463 -508.24183 -508.24183 -1.2173723e-09 -3.759493e-09 -2.8098371e-09 2.9172132e-09 -508.24183 0 Loop time of 1.33867 on 1 procs for 657 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.241616715 -508.241831569 -508.241831569 Force two-norm initial, final = 0.678011 5.11556e-12 Force max component initial, final = 0.500752 2.96537e-12 Final line search alpha, max atom move = 1 2.96537e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2145 | 1.2145 | 1.2145 | 0.0 | 90.73 Neigh | 0.016498 | 0.016498 | 0.016498 | 0.0 | 1.23 Comm | 0.026732 | 0.026732 | 0.026732 | 0.0 | 2.00 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.05 Other | | 0.08004 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37242 ave 37242 max 37242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37242 Ave neighs/atom = 321.052 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 : 1747463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747463 -508.26661 -508.26661 59.973313 616.49816 -557.35457 120.77635 -508.26661 0 1747500 -508.26679 -508.26679 -1.1497203 -1.724802 -1.6765313 -0.047827521 -508.26679 0 1747600 -508.26679 -508.26679 1.4188774 0.52078622 1.0466781 2.6891678 -508.26679 0 1747700 -508.26679 -508.26679 1.2740092 0.79178508 0.48858226 2.5416601 -508.26679 0 1747800 -508.26679 -508.26679 0.58082463 0.93906808 0.86976373 -0.066357937 -508.26679 0 1747900 -508.26679 -508.26679 0.012274521 0.028180567 -0.0041976735 0.012840669 -508.26679 0 1748000 -508.26679 -508.26679 0.0033815753 0.03727977 -0.046951081 0.019816036 -508.26679 0 1748067 -508.26679 -508.26679 -0.0029309688 -0.0068464262 0.00013287873 -0.002079359 -508.26679 0 Loop time of 1.31018 on 1 procs for 604 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 = -508.266607508 -508.266791346 -508.266791346 Force two-norm initial, final = 0.663018 8.91806e-06 Force max component initial, final = 0.486419 5.40048e-06 Final line search alpha, max atom move = 1 5.40048e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1898 | 1.1898 | 1.1898 | 0.0 | 90.81 Neigh | 0.01436 | 0.01436 | 0.01436 | 0.0 | 1.10 Comm | 0.025873 | 0.025873 | 0.025873 | 0.0 | 1.97 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.05 Other | | 0.07932 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37254 ave 37254 max 37254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37254 Ave neighs/atom = 321.155 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748067 -508.2706 -508.2706 -9.8641242 560.11053 -559.64191 -30.060996 -508.2706 0 1748100 -508.27076 -508.27076 -2.5055793 -1.5885524 -3.2368974 -2.6912881 -508.27076 0 1748200 -508.27076 -508.27076 -5.3208439 -8.7280206 -8.9695583 1.7350473 -508.27076 0 1748300 -508.27076 -508.27076 -0.38822172 -0.37923716 -0.24878266 -0.53664534 -508.27076 0 1748400 -508.27076 -508.27076 -0.58975104 -0.68766233 -0.10485931 -0.97673148 -508.27076 0 1748500 -508.27076 -508.27076 -0.0055455194 0.16846102 -0.17389325 -0.01120433 -508.27076 0 1748600 -508.27076 -508.27076 -0.00014995299 0.0018202434 -0.0010475902 -0.0012225122 -508.27076 0 1748700 -508.27076 -508.27076 -9.8112411e-05 -0.00017448745 0.00047295422 -0.00059280401 -508.27076 0 1748800 -508.27076 -508.27076 -2.1243861e-05 -2.1371111e-05 -2.322521e-05 -1.9135261e-05 -508.27076 0 1748900 -508.27076 -508.27076 -2.7920993e-09 1.3046409e-08 -5.1960829e-09 -1.6226624e-08 -508.27076 0 1749000 -508.27076 -508.27076 -4.0870345e-09 -5.1852334e-09 -3.3739807e-09 -3.7018894e-09 -508.27076 0 1749017 -508.27076 -508.27076 2.0218058e-11 -6.5557344e-09 4.4910735e-09 2.125315e-09 -508.27076 0 Loop time of 2.21883 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.270603436 -508.270763089 -508.270763089 Force two-norm initial, final = 0.625436 6.65289e-12 Force max component initial, final = 0.441949 5.17115e-12 Final line search alpha, max atom move = 1 5.17115e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.016 | 2.016 | 2.016 | 0.0 | 90.86 Neigh | 0.016616 | 0.016616 | 0.016616 | 0.0 | 0.75 Comm | 0.043894 | 0.043894 | 0.043894 | 0.0 | 1.98 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 0.05 Other | | 0.1409 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37230 ave 37230 max 37230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37230 Ave neighs/atom = 320.948 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 : 1749017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749017 -508.25162 -508.25162 -51.90779 507.7293 -554.1846 -109.26807 -508.25162 0 1749100 -508.25176 -508.25176 -2.4670707 -1.9438992 -7.8071846 2.3498718 -508.25176 0 1749200 -508.25176 -508.25176 -1.7778262 -1.7676479 0.16564459 -3.7314752 -508.25176 0 1749300 -508.25176 -508.25176 0.58855566 -0.46283661 -1.3008981 3.5294017 -508.25176 0 1749400 -508.25176 -508.25176 -0.058706143 -0.085024709 -0.0415252 -0.049568518 -508.25176 0 1749500 -508.25176 -508.25176 -0.064604449 0.033720688 -0.30322669 0.075692653 -508.25176 0 1749600 -508.25176 -508.25176 -0.031528507 -0.017794798 -0.0321851 -0.044605623 -508.25176 0 1749700 -508.25176 -508.25176 -0.00026743038 -0.00018495222 -0.00085896316 0.00024162424 -508.25176 0 1749800 -508.25176 -508.25176 -3.2630529e-06 -1.3898787e-06 -3.8737056e-06 -4.5255744e-06 -508.25176 0 1749900 -508.25176 -508.25176 5.173373e-09 5.0551786e-09 4.1612391e-09 6.3037012e-09 -508.25176 0 1749941 -508.25176 -508.25176 -6.1150703e-09 -3.880009e-09 -8.6761121e-09 -5.7890898e-09 -508.25176 0 Loop time of 2.05642 on 1 procs for 924 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.251618645 -508.25176233 -508.25176233 Force two-norm initial, final = 0.599559 1.08349e-11 Force max component initial, final = 0.437267 6.84726e-12 Final line search alpha, max atom move = 1 6.84726e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8791 | 1.8791 | 1.8791 | 0.0 | 91.38 Neigh | 0.0069783 | 0.0069783 | 0.0069783 | 0.0 | 0.34 Comm | 0.039932 | 0.039932 | 0.039932 | 0.0 | 1.94 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.05 Other | | 0.1291 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37062 ave 37062 max 37062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37062 Ave neighs/atom = 319.5 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 : 1749941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749941 -508.20767 -508.20767 -47.597022 436.3206 -542.20789 -36.903771 -508.20767 0 1750000 -508.20788 -508.20788 -2.7100666 -5.4694475 -0.40851508 -2.2522373 -508.20788 0 1750100 -508.20788 -508.20788 -0.38162603 -2.0032765 -0.8061065 1.6645049 -508.20788 0 1750200 -508.20788 -508.20788 0.16522256 -0.073128341 0.28246064 0.28633538 -508.20788 0 1750300 -508.20788 -508.20788 0.0033314153 -0.00080666596 0.0074088156 0.0033920962 -508.20788 0 1750400 -508.20788 -508.20788 8.8319065e-06 1.0282844e-05 7.5792495e-06 8.6336265e-06 -508.20788 0 1750500 -508.20788 -508.20788 1.7466837e-08 3.6752953e-08 3.062265e-08 -1.497509e-08 -508.20788 0 1750536 -508.20788 -508.20788 -1.8993139e-08 -1.477945e-08 -2.2029935e-08 -2.0170033e-08 -508.20788 0 Loop time of 1.43433 on 1 procs for 595 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 = -508.20766548 -508.207882379 -508.207882379 Force two-norm initial, final = 0.553264 2.76006e-11 Force max component initial, final = 0.4278 1.73857e-11 Final line search alpha, max atom move = 1 1.73857e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3114 | 1.3114 | 1.3114 | 0.0 | 91.43 Neigh | 0.003947 | 0.003947 | 0.003947 | 0.0 | 0.28 Comm | 0.027618 | 0.027618 | 0.027618 | 0.0 | 1.93 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.05 Other | | 0.09047 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37078 ave 37078 max 37078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37078 Ave neighs/atom = 319.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750536 -508.13761 -508.13761 -28.829812 289.89636 -518.40729 142.02149 -508.13761 0 1750600 -508.13811 -508.13811 7.1178234 1.9582406 3.5117399 15.88349 -508.13811 0 1750700 -508.13812 -508.13812 1.8115232 4.7430973 3.0595693 -2.3680972 -508.13812 0 1750800 -508.13812 -508.13812 -0.073062375 0.31443936 -0.32730508 -0.20632141 -508.13812 0 1750900 -508.13812 -508.13812 0.012858644 -0.12066803 0.091556583 0.067687383 -508.13812 0 1751000 -508.13812 -508.13812 0.0069121093 0.0011250746 0.0089344532 0.0106768 -508.13812 0 1751100 -508.13812 -508.13812 -3.6410395e-06 4.2209468e-05 -9.667219e-06 -4.3465368e-05 -508.13812 0 1751200 -508.13812 -508.13812 -1.3257707e-08 -1.0226638e-07 9.378011e-09 5.3115244e-08 -508.13812 0 1751201 -508.13812 -508.13812 -1.4419288e-09 2.1948751e-08 6.0148969e-09 -3.2289434e-08 -508.13812 0 Loop time of 1.45572 on 1 procs for 665 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.137605134 -508.138116897 -508.138116897 Force two-norm initial, final = 0.494264 5.87136e-11 Force max component initial, final = 0.409013 2.5474e-11 Final line search alpha, max atom move = 1 2.5474e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3086 | 1.3086 | 1.3086 | 0.0 | 89.89 Neigh | 0.029464 | 0.029464 | 0.029464 | 0.0 | 2.02 Comm | 0.029116 | 0.029116 | 0.029116 | 0.0 | 2.00 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.05 Other | | 0.08763 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37118 ave 37118 max 37118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37118 Ave neighs/atom = 319.983 Neighbor list builds = 31 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 : 1751201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751201 -508.04192 -508.04192 -9.223478 83.618991 -472.48248 361.19306 -508.04192 0 1751300 -508.04296 -508.04296 2.9043 0.93697028 6.6431517 1.1327781 -508.04296 0 1751400 -508.04296 -508.04296 0.33295353 2.8746912 1.1452008 -3.0210314 -508.04296 0 1751500 -508.04296 -508.04296 -0.11862895 -0.23010782 -0.10143675 -0.024342278 -508.04296 0 1751600 -508.04296 -508.04296 -0.0045099911 -0.0023621312 0.00036115626 -0.011528998 -508.04296 0 1751700 -508.04296 -508.04296 -3.331764e-05 0.00016481961 -0.00011821534 -0.00014655719 -508.04296 0 1751800 -508.04296 -508.04296 1.2600396e-05 1.7164029e-05 1.2520436e-05 8.1167224e-06 -508.04296 0 1751900 -508.04296 -508.04296 -3.0256513e-09 -1.0991307e-08 1.148886e-07 -1.1297425e-07 -508.04296 0 1752000 -508.04296 -508.04296 -7.6114754e-09 -3.2342947e-09 -3.2879702e-08 1.327957e-08 -508.04296 0 1752027 -508.04296 -508.04296 1.3494551e-09 5.4867465e-10 2.0730302e-09 1.4266604e-09 -508.04296 0 Loop time of 1.71585 on 1 procs for 826 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 = -508.041916591 -508.042961604 -508.042961604 Force two-norm initial, final = 0.498646 2.83863e-12 Force max component initial, final = 0.372784 1.63598e-12 Final line search alpha, max atom move = 1 1.63598e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5349 | 1.5349 | 1.5349 | 0.0 | 89.45 Neigh | 0.045175 | 0.045175 | 0.045175 | 0.0 | 2.63 Comm | 0.034828 | 0.034828 | 0.034828 | 0.0 | 2.03 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.05 Other | | 0.09992 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37126 ave 37126 max 37126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37126 Ave neighs/atom = 320.052 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 : 1752027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752027 -507.92341 -507.92341 41.230655 -106.92605 -388.85529 619.4733 -507.92341 0 1752100 -507.92545 -507.92545 -9.178896 -7.8558115 -8.9724168 -10.70846 -507.92545 0 1752200 -507.92548 -507.92548 -2.5191439 -5.2629705 -1.7217796 -0.57268147 -507.92548 0 1752300 -507.92548 -507.92548 -0.16406707 -0.086628472 0.23930749 -0.64488021 -507.92548 0 1752400 -507.92548 -507.92548 -0.085741932 -0.18868806 0.030194547 -0.09873228 -507.92548 0 1752500 -507.92548 -507.92548 -0.0073178537 -0.011766094 -0.03824225 0.028054784 -507.92548 0 1752600 -507.92548 -507.92548 0.0013905006 0.00096853887 0.00050922222 0.0026937408 -507.92548 0 1752700 -507.92548 -507.92548 0.00087633716 0.00063220259 0.0011899841 0.00080682475 -507.92548 0 1752800 -507.92548 -507.92548 2.6413305e-09 -4.9970972e-08 2.6158389e-08 3.1736575e-08 -507.92548 0 1752900 -507.92548 -507.92548 4.0943326e-08 2.0660844e-08 7.0881217e-08 3.1287918e-08 -507.92548 0 1753000 -507.92548 -507.92548 1.3884711e-08 3.4979662e-08 1.0633907e-08 -3.9594366e-09 -507.92548 0 1753047 -507.92548 -507.92548 -8.7405168e-09 -1.4332076e-08 -3.3544636e-09 -8.5350104e-09 -507.92548 0 Loop time of 2.31937 on 1 procs for 1020 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.923411485 -507.925475821 -507.925475821 Force two-norm initial, final = 0.618733 1.34666e-11 Force max component initial, final = 0.488781 1.13102e-11 Final line search alpha, max atom move = 1 1.13102e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0903 | 2.0903 | 2.0903 | 0.0 | 90.12 Neigh | 0.037604 | 0.037604 | 0.037604 | 0.0 | 1.62 Comm | 0.046386 | 0.046386 | 0.046386 | 0.0 | 2.00 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.05 Other | | 0.1436 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37162 ave 37162 max 37162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37162 Ave neighs/atom = 320.362 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753047 -507.78976 -507.78976 150.80545 -197.25075 -271.59474 921.26185 -507.78976 0 1753100 -507.79373 -507.79373 17.895054 14.502019 18.158234 21.024909 -507.79373 0 1753200 -507.79381 -507.79381 -1.5221761 8.3323287 -7.9353879 -4.9634691 -507.79381 0 1753300 -507.79381 -507.79381 0.090339114 0.23029992 -0.071768378 0.1124858 -507.79381 0 1753400 -507.79381 -507.79381 0.00012104328 -0.00035363522 -0.0010439508 0.0017607158 -507.79381 0 1753458 -507.79381 -507.79381 -3.6150353e-08 9.9855209e-08 -1.6603306e-07 -4.2273213e-08 -507.79381 0 Loop time of 0.949078 on 1 procs for 411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.789764695 -507.793814576 -507.793814576 Force two-norm initial, final = 0.820714 2.02358e-09 Force max component initial, final = 0.726984 4.31158e-10 Final line search alpha, max atom move = 1 4.31158e-10 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82663 | 0.82663 | 0.82663 | 0.0 | 87.10 Neigh | 0.045066 | 0.045066 | 0.045066 | 0.0 | 4.75 Comm | 0.020188 | 0.020188 | 0.020188 | 0.0 | 2.13 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.05 Other | | 0.05661 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 1753458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753458 -507.65359 -507.65359 229.29453 -270.21389 -184.38624 1142.4837 -507.65359 0 1753500 -507.65963 -507.65963 -194.83069 -322.51322 32.915683 -294.89453 -507.65963 0 1753600 -507.65992 -507.65992 -0.39126464 -6.5107868 5.5546906 -0.21769766 -507.65992 0 1753700 -507.65992 -507.65992 0.48001455 0.90629979 -0.18474221 0.71848607 -507.65992 0 1753800 -507.65992 -507.65992 -0.56223699 -0.40753442 -0.37402792 -0.90514864 -507.65992 0 1753900 -507.65992 -507.65992 0.11902306 -0.19747826 0.30212124 0.2524262 -507.65992 0 1754000 -507.65992 -507.65992 -0.006479739 -0.0066021347 -0.010749567 -0.0020875148 -507.65992 0 1754100 -507.65992 -507.65992 -0.0019537213 -0.0026777281 -0.00554365 0.0023602141 -507.65992 0 1754200 -507.65992 -507.65992 0.0017969398 0.0018583548 0.0010874442 0.0024450205 -507.65992 0 1754300 -507.65992 -507.65992 5.0752332e-09 4.9070806e-09 6.9593519e-09 3.3592671e-09 -507.65992 0 1754349 -507.65992 -507.65992 3.0972085e-09 4.4538496e-09 2.9748189e-09 1.862957e-09 -507.65992 0 Loop time of 1.87849 on 1 procs for 891 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 = -507.653585145 -507.659923405 -507.659923405 Force two-norm initial, final = 0.99403 5.5696e-12 Force max component initial, final = 0.90178 3.51736e-12 Final line search alpha, max atom move = 1 3.51736e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7009 | 1.7009 | 1.7009 | 0.0 | 90.55 Neigh | 0.02904 | 0.02904 | 0.02904 | 0.0 | 1.55 Comm | 0.036817 | 0.036817 | 0.036817 | 0.0 | 1.96 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.05 Other | | 0.1105 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 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 : 1754349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754349 -507.52679 -507.52679 224.03367 -372.8951 -137.80032 1182.7964 -507.52679 0 1754400 -507.53372 -507.53372 -7.9230257 -5.3323089 -1.4059948 -17.030774 -507.53372 0 1754500 -507.53388 -507.53388 0.73791508 3.4692317 1.6503227 -2.9058091 -507.53388 0 1754600 -507.53388 -507.53388 -0.12947066 -0.40085603 0.57339866 -0.56095461 -507.53388 0 1754700 -507.53388 -507.53388 -0.030394335 -0.0012616985 -0.031684404 -0.058236901 -507.53388 0 1754800 -507.53388 -507.53388 -0.0097021429 -0.019888904 -0.014586766 0.0053692414 -507.53388 0 1754900 -507.53388 -507.53388 -1.4068408e-05 -1.7321648e-05 -1.764979e-05 -7.2337855e-06 -507.53388 0 1755000 -507.53388 -507.53388 -1.8905494e-08 6.6302079e-08 4.5502243e-08 -1.685208e-07 -507.53388 0 1755100 -507.53388 -507.53388 1.3061542e-08 -1.1116719e-08 5.1640695e-08 -1.3393481e-09 -507.53388 0 1755175 -507.53388 -507.53388 -5.0115032e-09 -5.6905784e-09 -1.0753771e-08 1.4098396e-09 -507.53388 0 Loop time of 1.83102 on 1 procs for 826 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 = -507.52678777 -507.533877626 -507.533877626 Force two-norm initial, final = 1.04435 1.0391e-11 Force max component initial, final = 0.933967 8.49447e-12 Final line search alpha, max atom move = 1 8.49447e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6446 | 1.6446 | 1.6446 | 0.0 | 89.82 Neigh | 0.037072 | 0.037072 | 0.037072 | 0.0 | 2.02 Comm | 0.036929 | 0.036929 | 0.036929 | 0.0 | 2.02 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.05 Other | | 0.1112 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 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 : 1755175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755175 -507.41253 -507.41253 112.78752 -522.66801 -133.8378 994.86838 -507.41253 0 1755200 -507.4176 -507.4176 2.0744938 -17.383032 -15.130402 38.736915 -507.4176 0 1755300 -507.41798 -507.41798 -0.58689877 -1.0746786 0.75382888 -1.4398466 -507.41798 0 1755400 -507.41799 -507.41799 -1.6190961 -1.0304625 -1.311288 -2.5155377 -507.41799 0 1755500 -507.41799 -507.41799 -0.37585712 -0.36682514 -0.91770356 0.15695734 -507.41799 0 1755600 -507.41799 -507.41799 -0.74410574 0.033154837 -1.8083686 -0.45710347 -507.41799 0 1755700 -507.41799 -507.41799 -0.11775107 -0.085913588 -0.19435149 -0.07298814 -507.41799 0 1755800 -507.41799 -507.41799 -0.017289986 -0.014281619 -0.02534112 -0.01224722 -507.41799 0 1755900 -507.41799 -507.41799 4.1416943e-06 -0.0015632092 -0.0063595416 0.0079351758 -507.41799 0 1756000 -507.41799 -507.41799 -1.1711733e-06 -1.1777564e-06 -1.2310104e-06 -1.1047532e-06 -507.41799 0 1756100 -507.41799 -507.41799 -3.4217286e-10 -6.5138687e-09 -7.0040882e-10 6.187759e-09 -507.41799 0 1756200 -507.41799 -507.41799 1.3257709e-09 -5.075017e-11 2.1526278e-09 1.875435e-09 -507.41799 0 1756300 -507.41799 -507.41799 -1.6318551e-09 3.3301618e-10 2.7512042e-09 -7.9797858e-09 -507.41799 0 1756400 -507.41799 -507.41799 -2.0365779e-09 -2.6053217e-10 -4.4850826e-09 -1.3641188e-09 -507.41799 0 1756441 -507.41799 -507.41799 2.640214e-10 4.3646315e-11 -3.2689147e-10 1.0753093e-09 -507.41799 0 Loop time of 2.90952 on 1 procs for 1266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.412527114 -507.417985727 -507.417985727 Force two-norm initial, final = 0.945729 1.55396e-12 Force max component initial, final = 0.785925 8.4942e-13 Final line search alpha, max atom move = 1 8.4942e-13 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6201 | 2.6201 | 2.6201 | 0.0 | 90.05 Neigh | 0.048898 | 0.048898 | 0.048898 | 0.0 | 1.68 Comm | 0.058352 | 0.058352 | 0.058352 | 0.0 | 2.01 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Modify | 0.0014956 | 0.0014956 | 0.0014956 | 0.0 | 0.05 Other | | 0.1804 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 1756441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756441 -507.30874 -507.30874 18.267017 -616.11842 -121.54426 792.46373 -507.30874 0 1756500 -507.31254 -507.31254 -1.9238678 -71.38909 52.191603 13.425884 -507.31254 0 1756600 -507.31263 -507.31263 0.25720241 -0.79621093 -2.3555565 3.9233746 -507.31263 0 1756700 -507.31263 -507.31263 -0.7026837 0.055881653 -0.55382326 -1.6101095 -507.31263 0 1756800 -507.31263 -507.31263 -0.0024179355 -0.0013661255 -0.0033748743 -0.0025128066 -507.31263 0 1756900 -507.31263 -507.31263 -4.5543118e-06 0.00015466416 -0.00012492722 -4.3399878e-05 -507.31263 0 1757000 -507.31263 -507.31263 -5.8867667e-08 -1.3926376e-07 8.0388909e-08 -1.1772815e-07 -507.31263 0 1757099 -507.31263 -507.31263 1.7988788e-09 2.7670285e-09 4.1617144e-09 -1.5321065e-09 -507.31263 0 Loop time of 1.54642 on 1 procs for 658 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.308744098 -507.312629336 -507.312629336 Force two-norm initial, final = 0.84166 5.97291e-12 Force max component initial, final = 0.626264 3.28943e-12 Final line search alpha, max atom move = 1 3.28943e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3509 | 1.3509 | 1.3509 | 0.0 | 87.36 Neigh | 0.068097 | 0.068097 | 0.068097 | 0.0 | 4.40 Comm | 0.033009 | 0.033009 | 0.033009 | 0.0 | 2.13 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.05 Other | | 0.09353 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 1757099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757099 -507.2168 -507.2168 -50.911859 -648.47681 -112.61937 608.36061 -507.2168 0 1757100 -507.21696 -507.21696 76.06525 70.533317 146.32992 11.332511 -507.21696 0 1757200 -507.2194 -507.2194 4.8152957 1.7484545 19.095113 -6.3976807 -507.2194 0 1757300 -507.21941 -507.21941 2.201211 4.5021922 3.551232 -1.4497913 -507.21941 0 1757400 -507.21941 -507.21941 -3.403595 -3.4633313 -2.6518215 -4.0956323 -507.21941 0 1757500 -507.21941 -507.21941 0.00094951997 0.25087526 -0.064772583 -0.18325411 -507.21941 0 1757600 -507.21941 -507.21941 0.00063426249 0.0015204185 -0.00084407764 0.0012264467 -507.21941 0 1757700 -507.21941 -507.21941 9.6753978e-06 0.00014342943 -0.00012982624 1.5423006e-05 -507.21941 0 1757800 -507.21941 -507.21941 4.5041639e-08 5.9418137e-07 -2.6338244e-07 -1.9567401e-07 -507.21941 0 1757900 -507.21941 -507.21941 1.3435023e-08 5.2110837e-10 1.3893867e-08 2.5890093e-08 -507.21941 0 1757994 -507.21941 -507.21941 1.8984141e-09 -3.0290739e-09 9.6990916e-10 7.7544071e-09 -507.21941 0 Loop time of 2.21666 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.216801713 -507.219413676 -507.219413676 Force two-norm initial, final = 0.741865 6.95297e-12 Force max component initial, final = 0.512629 6.12959e-12 Final line search alpha, max atom move = 1 6.12959e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.948 | 1.948 | 1.948 | 0.0 | 87.88 Neigh | 0.082003 | 0.082003 | 0.082003 | 0.0 | 3.70 Comm | 0.046682 | 0.046682 | 0.046682 | 0.0 | 2.11 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.05 Other | | 0.1386 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 1757994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757994 -507.13886 -507.13886 -84.992812 -601.06149 -109.56884 455.6519 -507.13886 0 1758000 -507.14009 -507.14009 -195.48213 -156.90685 -133.98375 -295.5558 -507.14009 0 1758100 -507.14052 -507.14052 -1.3095963 0.93214485 -1.71856 -3.1423738 -507.14052 0 1758200 -507.14052 -507.14052 -1.2021996 -1.2942808 -1.3878835 -0.92443457 -507.14052 0 1758300 -507.14052 -507.14052 -0.59683889 -0.31638593 -0.74624111 -0.72788962 -507.14052 0 1758400 -507.14052 -507.14052 0.029186681 0.012845204 0.0046852653 0.070029572 -507.14052 0 1758500 -507.14052 -507.14052 -0.00020901042 -0.00029901298 -0.00030514034 -2.2877931e-05 -507.14052 0 1758600 -507.14052 -507.14052 -8.0770268e-08 -2.6077624e-07 2.2486829e-07 -2.0640285e-07 -507.14052 0 1758700 -507.14052 -507.14052 -8.9526202e-08 -9.3724347e-08 -9.0086244e-08 -8.4768017e-08 -507.14052 0 1758711 -507.14052 -507.14052 3.5068934e-07 4.0639774e-07 3.4858758e-07 2.9708271e-07 -507.14052 0 Loop time of 1.78319 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.138861645 -507.140519777 -507.140519777 Force two-norm initial, final = 0.628213 4.86517e-10 Force max component initial, final = 0.475256 3.21447e-10 Final line search alpha, max atom move = 1 3.21447e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5848 | 1.5848 | 1.5848 | 0.0 | 88.88 Neigh | 0.04708 | 0.04708 | 0.04708 | 0.0 | 2.64 Comm | 0.037226 | 0.037226 | 0.037226 | 0.0 | 2.09 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.05 Other | | 0.1129 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 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 : 1758711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758711 -507.0771 -507.0771 -81.437649 -470.84502 -110.06513 336.5972 -507.0771 0 1758800 -507.07808 -507.07808 -1.3735085 -4.3041551 -1.9710521 2.1546816 -507.07808 0 1758900 -507.07808 -507.07808 0.62950636 -0.77126216 0.52329426 2.136487 -507.07808 0 1759000 -507.07808 -507.07808 -1.4577178 -2.0216062 -1.7608188 -0.59072853 -507.07808 0 1759100 -507.07808 -507.07808 0.12448733 0.14054856 0.55510376 -0.32219031 -507.07808 0 1759200 -507.07808 -507.07808 0.085771653 0.071143966 0.079711369 0.10645962 -507.07808 0 1759300 -507.07808 -507.07808 -0.0050807768 -0.011400055 0.012783931 -0.016626207 -507.07808 0 1759400 -507.07808 -507.07808 -0.0029138887 -0.011487863 -0.0015143677 0.0042605648 -507.07808 0 1759500 -507.07808 -507.07808 2.0648978e-07 3.3572952e-07 3.406148e-07 -5.6874973e-08 -507.07808 0 1759600 -507.07808 -507.07808 2.336759e-09 8.2770938e-09 2.2684634e-09 -3.5352802e-09 -507.07808 0 1759674 -507.07808 -507.07808 -5.0200341e-10 9.3484205e-10 -2.5505868e-09 1.0973455e-10 -507.07808 0 Loop time of 2.38177 on 1 procs for 963 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.077101113 -507.078083121 -507.078083121 Force two-norm initial, final = 0.485875 2.92528e-12 Force max component initial, final = 0.372359 2.01719e-12 Final line search alpha, max atom move = 1 2.01719e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1219 | 2.1219 | 2.1219 | 0.0 | 89.09 Neigh | 0.057016 | 0.057016 | 0.057016 | 0.0 | 2.39 Comm | 0.04937 | 0.04937 | 0.04937 | 0.0 | 2.07 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.06 Other | | 0.1519 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 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 : 1759674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759674 -507.03321 -507.03321 -43.78435 -281.45182 -97.084357 247.18313 -507.03321 0 1759700 -507.03369 -507.03369 98.237085 94.595946 117.63814 82.477166 -507.03369 0 1759800 -507.03374 -507.03374 -5.3983137 -3.88057 -4.562801 -7.7515702 -507.03374 0 1759900 -507.03374 -507.03374 -0.0082996198 -2.7729791 0.2189573 2.5291229 -507.03374 0 1760000 -507.03374 -507.03374 0.55026736 0.38370495 0.56942637 0.69767076 -507.03374 0 1760100 -507.03374 -507.03374 -0.22801994 -0.17521712 -0.61894268 0.11009997 -507.03374 0 1760200 -507.03374 -507.03374 1.2749635e-05 4.8329189e-05 -0.00036495359 0.0003548733 -507.03374 0 1760300 -507.03374 -507.03374 1.0071177e-05 -2.6379462e-05 2.091149e-05 3.5681504e-05 -507.03374 0 1760400 -507.03374 -507.03374 1.5074214e-06 1.9352798e-06 1.9141989e-06 6.7278542e-07 -507.03374 0 1760442 -507.03374 -507.03374 1.6934381e-08 2.7105008e-08 3.3687934e-08 -9.9897997e-09 -507.03374 0 Loop time of 1.84291 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.03320694 -507.033736781 -507.033736781 Force two-norm initial, final = 0.322372 3.65881e-11 Force max component initial, final = 0.22261 2.66468e-11 Final line search alpha, max atom move = 1 2.66468e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.652 | 1.652 | 1.652 | 0.0 | 89.64 Neigh | 0.034574 | 0.034574 | 0.034574 | 0.0 | 1.88 Comm | 0.037573 | 0.037573 | 0.037573 | 0.0 | 2.04 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.05 Other | | 0.1176 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760442 -507.00781 -507.00781 -4.0971798 -103.98807 -71.627194 163.32372 -507.00781 0 1760500 -507.00803 -507.00803 -9.4656794 -13.006364 -4.0067393 -11.383935 -507.00803 0 1760600 -507.00803 -507.00803 -2.5230989 -2.6857876 -3.3960951 -1.4874141 -507.00803 0 1760700 -507.00803 -507.00803 -0.49316265 -0.96706171 -1.5738058 1.0613795 -507.00803 0 1760800 -507.00803 -507.00803 -0.047840917 -0.0088503694 -0.093394003 -0.041278379 -507.00803 0 1760900 -507.00803 -507.00803 0.00022899023 -0.0040798067 0.0067066274 -0.00193985 -507.00803 0 1761000 -507.00803 -507.00803 4.2349191e-06 4.7300534e-05 -7.0813913e-05 3.6218137e-05 -507.00803 0 1761100 -507.00803 -507.00803 -4.4942819e-08 1.4677657e-07 1.4898587e-07 -4.305909e-07 -507.00803 0 1761166 -507.00803 -507.00803 5.3908852e-09 9.399585e-09 -1.8946417e-09 8.6677123e-09 -507.00803 0 Loop time of 1.77632 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.007813628 -507.008029574 -507.008029574 Force two-norm initial, final = 0.175357 1.06857e-11 Force max component initial, final = 0.129193 7.436e-12 Final line search alpha, max atom move = 1 7.436e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5972 | 1.5972 | 1.5972 | 0.0 | 89.91 Neigh | 0.027221 | 0.027221 | 0.027221 | 0.0 | 1.53 Comm | 0.036076 | 0.036076 | 0.036076 | 0.0 | 2.03 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.05 Other | | 0.1148 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761166 -506.99989 -506.99989 2.708238 0.60428356 -50.734295 58.254725 -506.99989 0 1761200 -506.99992 -506.99992 2.807573 8.4655326 4.7973597 -4.8401733 -506.99992 0 1761300 -506.99992 -506.99992 -0.19920241 -0.85000602 -0.43980855 0.69220735 -506.99992 0 1761400 -506.99992 -506.99992 -0.0061394663 -0.0012458874 -0.016581644 -0.00059086782 -506.99992 0 1761500 -506.99992 -506.99992 -0.021332555 -0.0085280507 -0.01999863 -0.035470984 -506.99992 0 1761600 -506.99992 -506.99992 -2.955988e-06 -1.1959898e-06 -8.3228353e-06 6.508613e-07 -506.99992 0 1761680 -506.99992 -506.99992 1.4033527e-08 4.2393584e-09 1.5789076e-08 2.2072147e-08 -506.99992 0 Loop time of 1.25855 on 1 procs for 514 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -506.999891381 -506.999919401 -506.999919401 Force two-norm initial, final = 0.065274 2.81634e-11 Force max component initial, final = 0.046085 1.74612e-11 Final line search alpha, max atom move = 1 1.74612e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1419 | 1.1419 | 1.1419 | 0.0 | 90.73 Neigh | 0.0074372 | 0.0074372 | 0.0074372 | 0.0 | 0.59 Comm | 0.025481 | 0.025481 | 0.025481 | 0.0 | 2.02 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.03 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.05 Other | | 0.0827 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37282 ave 37282 max 37282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37282 Ave neighs/atom = 321.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761680 -507.00879 -507.00879 2.1429653 102.70048 -39.084493 -57.187087 -507.00879 0 1761700 -507.00882 -507.00882 -5.3073929 -5.491182 -7.9601174 -2.4708793 -507.00882 0 1761800 -507.00883 -507.00883 1.360099 2.0531822 1.3254558 0.70165892 -507.00883 0 1761900 -507.00883 -507.00883 0.0012141635 0.0016434089 0.002760877 -0.00076179556 -507.00883 0 1762000 -507.00883 -507.00883 5.7110957e-05 8.1220614e-05 5.6587636e-05 3.352462e-05 -507.00883 0 1762071 -507.00883 -507.00883 -1.8583362e-05 1.2317879e-05 -4.5611742e-05 -2.2456222e-05 -507.00883 0 Loop time of 0.942234 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 = -507.008790832 -507.008825425 -507.008825425 Force two-norm initial, final = 0.101166 4.15391e-08 Force max component initial, final = 0.0812485 3.60846e-08 Final line search alpha, max atom move = 1 3.60846e-08 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85169 | 0.85169 | 0.85169 | 0.0 | 90.39 Neigh | 0.0098484 | 0.0098484 | 0.0098484 | 0.0 | 1.05 Comm | 0.01918 | 0.01918 | 0.01918 | 0.0 | 2.04 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.05 Other | | 0.06091 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762071 -507.0364 -507.0364 -3.2016653 191.47998 -13.185394 -187.89958 -507.0364 0 1762100 -507.03662 -507.03662 12.716833 7.5012943 23.912425 6.7367802 -507.03662 0 1762200 -507.03666 -507.03666 1.9389124 0.78488477 3.7367583 1.2950941 -507.03666 0 1762300 -507.03666 -507.03666 -0.046830198 -0.074695797 -0.086551639 0.020756842 -507.03666 0 1762400 -507.03666 -507.03666 -0.10428292 -0.11374298 -0.11619223 -0.08291354 -507.03666 0 1762500 -507.03666 -507.03666 1.212962e-06 8.6920816e-05 -8.8756061e-05 5.4741303e-06 -507.03666 0 1762600 -507.03666 -507.03666 -4.6475088e-09 -1.1435438e-08 -1.1788808e-08 9.2817195e-09 -507.03666 0 1762681 -507.03666 -507.03666 1.3739499e-09 -2.3045315e-10 1.0145036e-09 3.3377993e-09 -507.03666 0 Loop time of 1.53905 on 1 procs for 610 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.036399933 -507.036657309 -507.036657309 Force two-norm initial, final = 0.222679 6.94159e-12 Force max component initial, final = 0.151479 2.64049e-12 Final line search alpha, max atom move = 1 2.64049e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3469 | 1.3469 | 1.3469 | 0.0 | 87.52 Neigh | 0.061417 | 0.061417 | 0.061417 | 0.0 | 3.99 Comm | 0.032754 | 0.032754 | 0.032754 | 0.0 | 2.13 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.05 Other | | 0.097 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 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 : 1762681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762681 -507.08476 -507.08476 14.341025 336.04526 19.531157 -312.55334 -507.08476 0 1762700 -507.08532 -507.08532 -116.51731 -122.04667 -88.285144 -139.22012 -507.08532 0 1762800 -507.08541 -507.08541 -0.23321084 -0.84746814 0.45618555 -0.30834993 -507.08541 0 1762900 -507.08541 -507.08541 0.16819006 0.36535208 0.099923278 0.03929481 -507.08541 0 1763000 -507.08541 -507.08541 0.00010938256 0.0004561227 -0.00030661701 0.000178642 -507.08541 0 1763066 -507.08541 -507.08541 7.9940926e-06 0.00015237089 -0.00014295061 1.4561998e-05 -507.08541 0 Loop time of 0.964088 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.084755214 -507.085405713 -507.085405713 Force two-norm initial, final = 0.378182 1.66703e-07 Force max component initial, final = 0.265816 1.205e-07 Final line search alpha, max atom move = 1 1.205e-07 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85114 | 0.85114 | 0.85114 | 0.0 | 88.28 Neigh | 0.03011 | 0.03011 | 0.03011 | 0.0 | 3.12 Comm | 0.020337 | 0.020337 | 0.020337 | 0.0 | 2.11 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.05 Other | | 0.06189 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763066 -507.15395 -507.15395 30.342349 487.39107 41.342062 -437.70609 -507.15395 0 1763100 -507.15505 -507.15505 -8.2298247 5.4955786 -19.448982 -10.73607 -507.15505 0 1763200 -507.15515 -507.15515 4.8186202 2.9403294 6.1145521 5.4009791 -507.15515 0 1763300 -507.15515 -507.15515 -0.033529912 -0.014662822 -0.02881281 -0.057114105 -507.15515 0 1763400 -507.15515 -507.15515 0.013461693 0.016906806 0.015263069 0.0082152048 -507.15515 0 1763500 -507.15515 -507.15515 -4.9463826e-06 5.056361e-06 -9.7719825e-05 7.7824317e-05 -507.15515 0 1763600 -507.15515 -507.15515 8.8486757e-10 -1.5229286e-09 7.1669225e-09 -2.9893912e-09 -507.15515 0 1763661 -507.15515 -507.15515 -4.7874712e-09 -8.1740777e-09 -2.9321931e-09 -3.2561428e-09 -507.15515 0 Loop time of 1.48649 on 1 procs for 595 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.153948621 -507.155152565 -507.155152565 Force two-norm initial, final = 0.538241 8.00573e-12 Force max component initial, final = 0.385476 6.46287e-12 Final line search alpha, max atom move = 1 6.46287e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3172 | 1.3172 | 1.3172 | 0.0 | 88.61 Neigh | 0.041664 | 0.041664 | 0.041664 | 0.0 | 2.80 Comm | 0.031256 | 0.031256 | 0.031256 | 0.0 | 2.10 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.05 Other | | 0.09549 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763661 -507.24266 -507.24266 24.869533 594.39626 48.902479 -568.69014 -507.24266 0 1763700 -507.24453 -507.24453 1.539752 9.1268145 30.123673 -34.631232 -507.24453 0 1763800 -507.24459 -507.24459 -2.9993814 6.7796992 -9.2237283 -6.5541151 -507.24459 0 1763900 -507.24461 -507.24461 -18.65329 -7.6038237 -15.111201 -33.244844 -507.24461 0 1764000 -507.24461 -507.24461 0.018608287 0.025953533 -0.046540097 0.076411425 -507.24461 0 1764100 -507.24461 -507.24461 -0.00012716638 -5.3100978e-05 -0.00020132661 -0.00012707154 -507.24461 0 1764200 -507.24461 -507.24461 1.9762287e-10 -9.4180566e-08 -3.2807397e-08 1.2758083e-07 -507.24461 0 1764207 -507.24461 -507.24461 -1.0264311e-08 -1.6814968e-08 -1.5685395e-08 1.7074303e-09 -507.24461 0 Loop time of 1.42981 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.242661452 -507.24461073 -507.24461073 Force two-norm initial, final = 0.6763 2.23477e-11 Force max component initial, final = 0.470022 1.32915e-11 Final line search alpha, max atom move = 1 1.32915e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2101 | 1.2101 | 1.2101 | 0.0 | 84.64 Neigh | 0.098402 | 0.098402 | 0.098402 | 0.0 | 6.88 Comm | 0.032247 | 0.032247 | 0.032247 | 0.0 | 2.26 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.05 Other | | 0.08817 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 1764207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764207 -507.34886 -507.34886 -6.8075585 638.45057 56.448291 -715.32154 -507.34886 0 1764300 -507.35175 -507.35175 -31.821253 -20.354802 -99.293424 24.184468 -507.35175 0 1764400 -507.35179 -507.35179 1.3407251 -0.31079485 1.1048423 3.2281277 -507.35179 0 1764500 -507.35179 -507.35179 -2.0189433 0.28257962 0.58999093 -6.9294003 -507.35179 0 1764600 -507.35179 -507.35179 0.0010019228 -0.03434558 0.022239208 0.015112141 -507.35179 0 1764700 -507.35179 -507.35179 5.9835929e-05 0.00074427819 0.0025959726 -0.003160743 -507.35179 0 1764800 -507.35179 -507.35179 2.3153859e-05 8.5506696e-05 1.6858844e-05 -3.2903964e-05 -507.35179 0 1764900 -507.35179 -507.35179 5.547449e-08 6.6742379e-07 3.1584548e-07 -8.168458e-07 -507.35179 0 1765000 -507.35179 -507.35179 8.1156188e-08 5.4746065e-08 7.911724e-08 1.0960526e-07 -507.35179 0 1765050 -507.35179 -507.35179 -5.4515671e-09 -1.2988735e-08 1.118687e-08 -1.4552837e-08 -507.35179 0 Loop time of 2.1331 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.34885739 -507.351788365 -507.351788365 Force two-norm initial, final = 0.790934 2.28824e-11 Force max component initial, final = 0.565525 1.1506e-11 Final line search alpha, max atom move = 1 1.1506e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8303 | 1.8303 | 1.8303 | 0.0 | 85.80 Neigh | 0.12097 | 0.12097 | 0.12097 | 0.0 | 5.67 Comm | 0.047483 | 0.047483 | 0.047483 | 0.0 | 2.23 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.05 Other | | 0.1331 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37378 ave 37378 max 37378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37378 Ave neighs/atom = 322.224 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 : 1765050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765050 -507.47045 -507.47045 -80.062184 609.7986 64.788892 -914.77404 -507.47045 0 1765100 -507.47459 -507.47459 12.573517 -48.088446 -64.369279 150.17827 -507.47459 0 1765200 -507.4748 -507.4748 12.055518 1.4018654 16.732436 18.032253 -507.4748 0 1765300 -507.4748 -507.4748 2.2907054 0.17038357 3.6297111 3.0720215 -507.4748 0 1765400 -507.4748 -507.4748 -1.2901331 0.96396897 -3.2703858 -1.5639825 -507.4748 0 1765500 -507.4748 -507.4748 -0.013024427 -0.015524319 -0.010631245 -0.012917718 -507.4748 0 1765600 -507.4748 -507.4748 7.868837e-06 0.0012288263 -0.0021134671 0.00090824726 -507.4748 0 1765700 -507.4748 -507.4748 7.5298545e-07 -9.3374339e-07 2.1584588e-06 1.034241e-06 -507.4748 0 1765800 -507.4748 -507.4748 -9.0101466e-08 -6.8627428e-08 -2.7680553e-07 7.5128559e-08 -507.4748 0 1765900 -507.4748 -507.4748 4.2808369e-08 4.8410619e-08 3.9396409e-08 4.0618079e-08 -507.4748 0 1765968 -507.4748 -507.4748 2.6900793e-09 4.4892814e-09 1.5704527e-09 2.0105038e-09 -507.4748 0 Loop time of 2.22738 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.470452194 -507.474804256 -507.474804256 Force two-norm initial, final = 0.909785 4.47359e-12 Force max component initial, final = 0.723028 3.54649e-12 Final line search alpha, max atom move = 1 3.54649e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9823 | 1.9823 | 1.9823 | 0.0 | 89.00 Neigh | 0.052772 | 0.052772 | 0.052772 | 0.0 | 2.37 Comm | 0.046505 | 0.046505 | 0.046505 | 0.0 | 2.09 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.05 Other | | 0.1444 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1765968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765968 -507.60655 -507.60655 -187.66398 524.45846 71.618205 -1159.0686 -507.60655 0 1766000 -507.6122 -507.6122 -57.874388 191.08636 -297.90204 -66.807477 -507.6122 0 1766100 -507.61273 -507.61273 -7.764777 -6.6121426 -11.93945 -4.7427382 -507.61273 0 1766200 -507.61274 -507.61274 -0.74283149 -0.83756242 -2.0746398 0.68370775 -507.61274 0 1766300 -507.61274 -507.61274 -0.20682566 -1.2195462 0.18159802 0.41747118 -507.61274 0 1766400 -507.61274 -507.61274 0.037754647 0.079888208 -0.014538132 0.047913866 -507.61274 0 1766500 -507.61274 -507.61274 3.1408037e-05 0.00016365724 -7.1334651e-05 1.9015233e-06 -507.61274 0 1766600 -507.61274 -507.61274 4.5855736e-07 -1.1225163e-06 2.444463e-06 5.3725375e-08 -507.61274 0 1766700 -507.61274 -507.61274 -1.5263878e-08 -2.5817714e-08 -1.8737449e-08 -1.2364699e-09 -507.61274 0 1766800 -507.61274 -507.61274 1.3662121e-09 -3.7711264e-09 -1.6227726e-09 9.4925354e-09 -507.61274 0 1766895 -507.61274 -507.61274 -5.7855903e-09 -3.2270973e-09 1.5078081e-09 -1.5637482e-08 -507.61274 0 Loop time of 2.25771 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.606548424 -507.612739167 -507.612739167 Force two-norm initial, final = 1.05317 1.93689e-11 Force max component initial, final = 0.915824 1.23569e-11 Final line search alpha, max atom move = 1 1.23569e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0169 | 2.0169 | 2.0169 | 0.0 | 89.34 Neigh | 0.04417 | 0.04417 | 0.04417 | 0.0 | 1.96 Comm | 0.04704 | 0.04704 | 0.04704 | 0.0 | 2.08 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.05 Other | | 0.1481 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 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 : 1766895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766895 -507.75725 -507.75725 -299.96394 394.27955 62.667289 -1356.8387 -507.75725 0 1766900 -507.76249 -507.76249 -158.85193 70.197494 29.484117 -576.2374 -507.76249 0 1767000 -507.76495 -507.76495 1.023578 -10.357735 4.9308758 8.497593 -507.76495 0 1767100 -507.76496 -507.76496 0.2234574 0.27522432 0.21645502 0.17869285 -507.76496 0 1767200 -507.76496 -507.76496 0.036454294 -0.011514099 0.010923059 0.10995392 -507.76496 0 1767300 -507.76496 -507.76496 -0.0033379397 -0.0030008098 -0.0020812438 -0.0049317655 -507.76496 0 1767400 -507.76496 -507.76496 -6.6643405e-05 0.00033635301 -0.00072608033 0.0001897971 -507.76496 0 1767428 -507.76496 -507.76496 -6.0476622e-05 -9.6641206e-05 -0.00013432304 4.9534376e-05 -507.76496 0 Loop time of 1.34686 on 1 procs for 533 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.757251548 -507.764962229 -507.764962229 Force two-norm initial, final = 1.17 1.3875e-07 Force max component initial, final = 1.07167 1.06053e-07 Final line search alpha, max atom move = 1 1.06053e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1653 | 1.1653 | 1.1653 | 0.0 | 86.52 Neigh | 0.066069 | 0.066069 | 0.066069 | 0.0 | 4.91 Comm | 0.0296 | 0.0296 | 0.0296 | 0.0 | 2.20 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.05 Other | | 0.08496 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37414 ave 37414 max 37414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37414 Ave neighs/atom = 322.534 Neighbor list builds = 71 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767428 -507.9197 -507.9197 -324.54034 288.48103 80.966617 -1343.0687 -507.9197 0 1767500 -507.92622 -507.92622 -107.80024 36.887546 -105.08588 -255.20239 -507.92622 0 1767600 -507.92637 -507.92637 6.6971759 21.874611 3.811143 -5.5942259 -507.92637 0 1767700 -507.92637 -507.92637 0.76707236 -0.7000073 1.2128763 1.788348 -507.92637 0 1767800 -507.92637 -507.92637 -0.14236943 -0.063114517 -0.032531981 -0.33146181 -507.92637 0 1767900 -507.92637 -507.92637 -3.762278e-05 -3.9674003e-05 9.923997e-05 -0.00017243431 -507.92637 0 1768000 -507.92637 -507.92637 -7.370045e-06 5.8491509e-05 -0.0001619005 8.1298859e-05 -507.92637 0 1768100 -507.92637 -507.92637 -8.132712e-07 -8.4619129e-07 -5.0045226e-07 -1.09317e-06 -507.92637 0 1768142 -507.92637 -507.92637 1.6450431e-08 1.1690147e-08 7.9320988e-09 2.9729046e-08 -507.92637 0 Loop time of 1.74552 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 = -507.919698403 -507.926370597 -507.926370597 Force two-norm initial, final = 1.1388 3.7245e-11 Force max component initial, final = 1.06035 2.34745e-11 Final line search alpha, max atom move = 1 2.34745e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5011 | 1.5011 | 1.5011 | 0.0 | 86.00 Neigh | 0.094716 | 0.094716 | 0.094716 | 0.0 | 5.43 Comm | 0.039041 | 0.039041 | 0.039041 | 0.0 | 2.24 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.05 Other | | 0.1096 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37254 ave 37254 max 37254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37254 Ave neighs/atom = 321.155 Neighbor list builds = 110 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 : 1768142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768142 -508.08027 -508.08027 -282.34144 176.81983 147.09457 -1170.9387 -508.08027 0 1768200 -508.08442 -508.08442 59.978154 67.141188 117.22197 -4.4286982 -508.08442 0 1768300 -508.08462 -508.08462 30.425284 39.142414 47.910603 4.222834 -508.08462 0 1768400 -508.08465 -508.08465 3.1600951 6.5790506 7.1331339 -4.231899 -508.08465 0 1768500 -508.08465 -508.08465 0.1735082 0.2562963 0.34287028 -0.078641974 -508.08465 0 1768600 -508.08465 -508.08465 -0.26502592 0.77642799 -0.77090247 -0.80060327 -508.08465 0 1768700 -508.08465 -508.08465 -0.55146785 -0.1847912 -0.70396869 -0.76564366 -508.08465 0 1768800 -508.08465 -508.08465 -0.20292481 -0.14776186 -0.47902092 0.018008335 -508.08465 0 1768900 -508.08465 -508.08465 -0.49570583 -0.71251371 -0.11602655 -0.65857722 -508.08465 0 1768925 -508.08465 -508.08465 0.022153827 -0.018507945 0.10081355 -0.015844124 -508.08465 0 Loop time of 2.21275 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.080266956 -508.08465367 -508.08465367 Force two-norm initial, final = 0.985363 9.68972e-05 Force max component initial, final = 0.924152 7.95442e-05 Final line search alpha, max atom move = 1 7.95442e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6927 | 1.6927 | 1.6927 | 0.0 | 76.50 Neigh | 0.33559 | 0.33559 | 0.33559 | 0.0 | 15.17 Comm | 0.057791 | 0.057791 | 0.057791 | 0.0 | 2.61 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.05 Other | | 0.1254 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37266 ave 37266 max 37266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37266 Ave neighs/atom = 321.259 Neighbor list builds = 371 Dangerous builds = 315 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768925 -508.22478 -508.22478 -249.79028 -3.3982743 249.81639 -995.78895 -508.22478 0 1769000 -508.22748 -508.22748 -6.4480231 56.634554 -8.4513725 -67.527251 -508.22748 0 1769100 -508.22749 -508.22749 0.64867213 -1.5555871 1.3115294 2.1900741 -508.22749 0 1769200 -508.22749 -508.22749 2.4059931 3.5979705 1.2146428 2.4053661 -508.22749 0 1769300 -508.22749 -508.22749 -0.16398879 -0.17644417 -0.064897575 -0.25062461 -508.22749 0 1769400 -508.22749 -508.22749 -0.00021356604 -0.0011823836 5.4260601e-05 0.00048742489 -508.22749 0 1769500 -508.22749 -508.22749 -3.2289624e-05 -6.799028e-05 -3.7100521e-05 8.2219289e-06 -508.22749 0 1769600 -508.22749 -508.22749 -2.4269042e-07 -9.0390686e-07 8.2051285e-07 -6.4467724e-07 -508.22749 0 1769700 -508.22749 -508.22749 -4.2566366e-08 -4.3885988e-08 -1.3240261e-08 -7.0572848e-08 -508.22749 0 1769800 -508.22749 -508.22749 9.2231456e-09 4.2386305e-09 9.5784255e-09 1.3852381e-08 -508.22749 0 1769832 -508.22749 -508.22749 7.2008423e-10 1.242956e-09 4.5169669e-09 -3.5996701e-09 -508.22749 0 Loop time of 2.16858 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.224783241 -508.22748805 -508.22748805 Force two-norm initial, final = 0.841614 1.1551e-11 Force max component initial, final = 0.785749 3.56317e-12 Final line search alpha, max atom move = 1 3.56317e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9421 | 1.9421 | 1.9421 | 0.0 | 89.56 Neigh | 0.037073 | 0.037073 | 0.037073 | 0.0 | 1.71 Comm | 0.045093 | 0.045093 | 0.045093 | 0.0 | 2.08 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.05 Other | | 0.1428 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37266 ave 37266 max 37266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37266 Ave neighs/atom = 321.259 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 : 1769832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769832 -508.34471 -508.34471 -278.49059 -279.81383 325.6607 -881.31865 -508.34471 0 1769900 -508.34658 -508.34658 -33.904751 -51.597123 -71.127377 21.010247 -508.34658 0 1770000 -508.34663 -508.34663 -30.225242 -37.574362 -40.996306 -12.105057 -508.34663 0 1770100 -508.34664 -508.34664 -0.090324804 -1.519783 -1.94301 3.1918186 -508.34664 0 1770200 -508.34664 -508.34664 -0.24914876 -0.21728551 -0.30862006 -0.22154071 -508.34664 0 1770300 -508.34664 -508.34664 -0.05119175 -0.39445967 0.083477278 0.15740714 -508.34664 0 1770400 -508.34664 -508.34664 -0.026408852 -0.013515594 -0.039636253 -0.026074711 -508.34664 0 1770500 -508.34664 -508.34664 -0.00090066246 -0.00042144288 -0.0013877349 -0.0008928096 -508.34664 0 1770600 -508.34664 -508.34664 -5.1502642e-06 -4.2695158e-06 -5.8713032e-06 -5.3099736e-06 -508.34664 0 1770700 -508.34664 -508.34664 -1.5048868e-08 -7.6392557e-08 2.3590569e-08 7.655383e-09 -508.34664 0 1770746 -508.34664 -508.34664 -3.7069596e-09 -6.2247593e-09 -4.4534858e-09 -4.4263363e-10 -508.34664 0 Loop time of 2.44474 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.344712771 -508.3466431 -508.3466431 Force two-norm initial, final = 0.79527 1.11391e-11 Force max component initial, final = 0.695316 4.9107e-12 Final line search alpha, max atom move = 1 4.9107e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9943 | 1.9943 | 1.9943 | 0.0 | 81.57 Neigh | 0.24162 | 0.24162 | 0.24162 | 0.0 | 9.88 Comm | 0.058748 | 0.058748 | 0.058748 | 0.0 | 2.40 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.05 Other | | 0.1486 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 Neighbor list builds = 262 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770746 -508.43622 -508.43622 -293.04947 -515.71934 374.91453 -738.34359 -508.43622 0 1770800 -508.43754 -508.43754 39.901121 62.493302 26.113129 31.096931 -508.43754 0 1770900 -508.43759 -508.43759 -1.2122291 -1.0948371 -6.4111344 3.8692841 -508.43759 0 1771000 -508.43759 -508.43759 -0.42292462 1.7180331 -3.3665279 0.37972092 -508.43759 0 1771100 -508.43759 -508.43759 0.17549951 0.21438371 0.19984536 0.11226947 -508.43759 0 1771200 -508.43759 -508.43759 -0.16367227 -0.1611785 -0.42543365 0.095595329 -508.43759 0 1771300 -508.43759 -508.43759 0.0012889439 0.0015389969 0.0013092847 0.0010185499 -508.43759 0 1771400 -508.43759 -508.43759 5.9494387e-07 4.8164742e-06 3.9871291e-06 -7.0187717e-06 -508.43759 0 1771500 -508.43759 -508.43759 -1.820003e-08 -1.421767e-07 1.8261363e-07 -9.5037022e-08 -508.43759 0 1771599 -508.43759 -508.43759 1.0888998e-08 8.3582795e-09 1.2369194e-08 1.193952e-08 -508.43759 0 Loop time of 2.12664 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.43621597 -508.437588415 -508.437588415 Force two-norm initial, final = 0.783549 1.58585e-11 Force max component initial, final = 0.582423 9.75304e-12 Final line search alpha, max atom move = 1 9.75304e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8629 | 1.8629 | 1.8629 | 0.0 | 87.60 Neigh | 0.079031 | 0.079031 | 0.079031 | 0.0 | 3.72 Comm | 0.045803 | 0.045803 | 0.045803 | 0.0 | 2.15 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.05 Other | | 0.1375 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37250 ave 37250 max 37250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37250 Ave neighs/atom = 321.121 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 : 1771599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771599 -508.49619 -508.49619 -231.407 -619.22109 421.55195 -496.55185 -508.49619 0 1771600 -508.49632 -508.49632 227.99425 100.24911 381.38728 202.34635 -508.49632 0 1771700 -508.4969 -508.4969 2.208863 16.220634 -8.3920442 -1.202001 -508.4969 0 1771800 -508.4969 -508.4969 -1.5386491 -3.5077279 -1.3107406 0.20252113 -508.4969 0 1771900 -508.4969 -508.4969 -0.36052255 0.094283251 -0.30554686 -0.87030406 -508.4969 0 1772000 -508.4969 -508.4969 -0.037731369 -0.038938713 -0.030068425 -0.044186971 -508.4969 0 1772100 -508.4969 -508.4969 0.00018969842 6.6536657e-05 0.00028125587 0.00022130273 -508.4969 0 1772200 -508.4969 -508.4969 -3.0034258e-07 1.8173646e-06 -5.7324138e-07 -2.145151e-06 -508.4969 0 1772300 -508.4969 -508.4969 4.7725122e-09 4.2315661e-09 4.8765882e-09 5.2093825e-09 -508.4969 0 1772336 -508.4969 -508.4969 -1.9065176e-10 -2.0554989e-09 -1.8019826e-09 3.2855262e-09 -508.4969 0 Loop time of 1.77365 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.496193668 -508.496902102 -508.496902102 Force two-norm initial, final = 0.715491 4.65949e-12 Force max component initial, final = 0.488376 2.59131e-12 Final line search alpha, max atom move = 1 2.59131e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5774 | 1.5774 | 1.5774 | 0.0 | 88.94 Neigh | 0.042189 | 0.042189 | 0.042189 | 0.0 | 2.38 Comm | 0.037358 | 0.037358 | 0.037358 | 0.0 | 2.11 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.05 Other | | 0.1155 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 1772336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772336 -508.52226 -508.52226 -96.67979 -584.03072 475.40446 -181.41311 -508.52226 0 1772400 -508.52246 -508.52246 -3.4350436 -3.815699 5.7095961 -12.199028 -508.52246 0 1772500 -508.52247 -508.52247 2.4223721 5.5477906 2.3582604 -0.63893463 -508.52247 0 1772600 -508.52247 -508.52247 0.94480576 3.5470709 0.80713693 -1.5197905 -508.52247 0 1772700 -508.52247 -508.52247 -0.88074353 0.13743055 -1.3658264 -1.4138348 -508.52247 0 1772800 -508.52247 -508.52247 0.01708117 -0.00033901784 -0.011441416 0.063023943 -508.52247 0 1772900 -508.52247 -508.52247 0.01072987 -0.0083807674 0.031546488 0.0090238887 -508.52247 0 1773000 -508.52247 -508.52247 0.0046342578 0.004350708 0.0059631906 0.0035888747 -508.52247 0 1773100 -508.52247 -508.52247 3.4683102e-06 1.9567996e-05 -1.2125424e-05 2.9623583e-06 -508.52247 0 1773126 -508.52247 -508.52247 2.864439e-05 5.0899157e-05 4.4765124e-05 -9.7311098e-06 -508.52247 0 Loop time of 1.93116 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.522255904 -508.522469323 -508.522469323 Force two-norm initial, final = 0.612015 5.41184e-08 Force max component initial, final = 0.460561 4.01473e-08 Final line search alpha, max atom move = 1 4.01473e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7266 | 1.7266 | 1.7266 | 0.0 | 89.41 Neigh | 0.036156 | 0.036156 | 0.036156 | 0.0 | 1.87 Comm | 0.040209 | 0.040209 | 0.040209 | 0.0 | 2.08 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.05 Other | | 0.1269 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 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 : 1773126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773126 -508.51458 -508.51458 48.915213 -493.62934 531.12198 109.253 -508.51458 0 1773200 -508.51474 -508.51474 -11.513317 -5.3181708 -9.7994377 -19.422341 -508.51474 0 1773300 -508.51474 -508.51474 -0.17698214 0.32855794 -1.2136178 0.35411339 -508.51474 0 1773400 -508.51474 -508.51474 0.89155542 0.42105687 0.84189172 1.4117177 -508.51474 0 1773500 -508.51474 -508.51474 0.0023716373 -0.03331022 0.030247625 0.010177507 -508.51474 0 1773600 -508.51474 -508.51474 -2.478316e-05 -3.3173252e-05 0.00073416567 -0.0007753419 -508.51474 0 1773700 -508.51474 -508.51474 -1.2833061e-05 -1.2297789e-05 -1.2626718e-05 -1.3574676e-05 -508.51474 0 1773800 -508.51474 -508.51474 -6.4858385e-08 -1.6863437e-07 6.5619721e-08 -9.1560505e-08 -508.51474 0 1773806 -508.51474 -508.51474 -2.1735094e-08 -3.31807e-08 -1.5629611e-08 -1.639497e-08 -508.51474 0 Loop time of 1.64416 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.514581115 -508.514737042 -508.514737042 Force two-norm initial, final = 0.578928 3.9244e-11 Force max component initial, final = 0.418815 2.61722e-11 Final line search alpha, max atom move = 1 2.61722e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4895 | 1.4895 | 1.4895 | 0.0 | 90.59 Neigh | 0.010648 | 0.010648 | 0.010648 | 0.0 | 0.65 Comm | 0.033474 | 0.033474 | 0.033474 | 0.0 | 2.04 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.06 Other | | 0.1094 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37434 ave 37434 max 37434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37434 Ave neighs/atom = 322.707 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 : 1773806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773806 -508.5318 -508.5318 -82.786382 -30.148508 -49.7364 -168.47424 -508.5318 0 1773900 -508.53187 -508.53187 -0.58788865 -2.4853408 0.24625225 0.47542255 -508.53187 0 1774000 -508.53187 -508.53187 -0.12212226 0.023466443 -0.51232658 0.12249335 -508.53187 0 1774100 -508.53187 -508.53187 -0.58136238 -1.2122644 -0.43065723 -0.10116547 -508.53187 0 1774200 -508.53187 -508.53187 0.0049950364 0.010963295 0.006905253 -0.0028834392 -508.53187 0 1774292 -508.53187 -508.53187 -7.590079e-05 -0.00078851965 -0.0038586345 0.0044194518 -508.53187 0 Loop time of 1.17982 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.53180075 -508.531872012 -508.531872012 Force two-norm initial, final = 0.144534 4.78129e-06 Force max component initial, final = 0.132854 3.48506e-06 Final line search alpha, max atom move = 1 3.48506e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0614 | 1.0614 | 1.0614 | 0.0 | 89.96 Neigh | 0.016389 | 0.016389 | 0.016389 | 0.0 | 1.39 Comm | 0.024174 | 0.024174 | 0.024174 | 0.0 | 2.05 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.05 Other | | 0.07711 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 1774292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774292 -508.49368 -508.49368 135.75787 -429.14345 582.27635 254.14069 -508.49368 0 1774300 -508.49388 -508.49388 0.67870213 7.3243661 -21.637742 16.349482 -508.49388 0 1774400 -508.49392 -508.49392 -0.039425371 -0.17850407 0.76936201 -0.70913406 -508.49392 0 1774500 -508.49392 -508.49392 -0.29511475 -0.189278 -0.41437462 -0.28169162 -508.49392 0 1774600 -508.49392 -508.49392 -0.022465111 0.14989994 -0.24669913 0.029403859 -508.49392 0 1774700 -508.49392 -508.49392 -0.065029898 -0.077552618 -0.067942886 -0.049594192 -508.49392 0 1774800 -508.49392 -508.49392 2.8516034e-06 1.0292218e-05 1.9210234e-05 -2.0947642e-05 -508.49392 0 1774900 -508.49392 -508.49392 2.8956698e-09 -3.5840349e-07 -1.3374444e-07 5.0083494e-07 -508.49392 0 1775000 -508.49392 -508.49392 3.3618603e-09 3.3437523e-09 -4.2246966e-09 1.0966525e-08 -508.49392 0 1775010 -508.49392 -508.49392 -1.8729355e-09 -9.4726692e-11 -6.2932167e-09 7.6913684e-10 -508.49392 0 Loop time of 1.70578 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.493684397 -508.493924195 -508.493924195 Force two-norm initial, final = 0.606211 5.66834e-12 Force max component initial, final = 0.459145 4.96151e-12 Final line search alpha, max atom move = 1 4.96151e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5406 | 1.5406 | 1.5406 | 0.0 | 90.31 Neigh | 0.01745 | 0.01745 | 0.01745 | 0.0 | 1.02 Comm | 0.034862 | 0.034862 | 0.034862 | 0.0 | 2.04 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.05 Other | | 0.1118 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775010 -508.42828 -508.42828 181.85623 -403.50683 615.01936 334.05616 -508.42828 0 1775100 -508.42859 -508.42859 -0.83901477 -4.7876563 -0.48683385 2.7574459 -508.42859 0 1775200 -508.42859 -508.42859 -0.012970963 0.41246888 -0.32865096 -0.12273081 -508.42859 0 1775300 -508.42859 -508.42859 -0.014858283 -0.010174011 -0.026180052 -0.0082207869 -508.42859 0 1775400 -508.42859 -508.42859 0.0034563518 0.0057949265 -0.0038872817 0.0084614106 -508.42859 0 1775500 -508.42859 -508.42859 -1.7736862e-07 -1.8569237e-07 -2.417763e-07 -1.0463719e-07 -508.42859 0 1775600 -508.42859 -508.42859 -8.2565732e-09 -1.8559491e-08 -1.6473666e-09 -4.5628619e-09 -508.42859 0 1775700 -508.42859 -508.42859 -7.4414222e-09 -1.1139901e-08 -1.2762081e-08 1.5777156e-09 -508.42859 0 1775760 -508.42859 -508.42859 -3.3298691e-09 -5.2837544e-09 -5.038884e-09 3.3303097e-10 -508.42859 0 Loop time of 1.81554 on 1 procs for 750 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.428279884 -508.428586097 -508.428586097 Force two-norm initial, final = 0.639242 5.99756e-12 Force max component initial, final = 0.485 4.1682e-12 Final line search alpha, max atom move = 1 4.1682e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6344 | 1.6344 | 1.6344 | 0.0 | 90.02 Neigh | 0.023244 | 0.023244 | 0.023244 | 0.0 | 1.28 Comm | 0.037205 | 0.037205 | 0.037205 | 0.0 | 2.05 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.05 Other | | 0.1196 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775760 -508.34223 -508.34223 225.03856 -344.10717 611.51846 407.7044 -508.34223 0 1775800 -508.34263 -508.34263 6.8170437 18.584663 -1.0411416 2.9076099 -508.34263 0 1775900 -508.34265 -508.34265 0.013734633 -0.22269501 0.12489977 0.13899914 -508.34265 0 1776000 -508.34265 -508.34265 -0.012772655 -0.027699202 -0.040029265 0.029410503 -508.34265 0 1776100 -508.34265 -508.34265 -0.00028977343 -0.0027834737 0.0018032547 0.0001108987 -508.34265 0 1776200 -508.34265 -508.34265 2.8854712e-07 2.6877162e-07 2.9066536e-07 3.0620439e-07 -508.34265 0 1776300 -508.34265 -508.34265 1.83209e-08 7.2439592e-09 1.3863786e-08 3.3854956e-08 -508.34265 0 1776385 -508.34265 -508.34265 -1.1037685e-09 -9.6216506e-11 -2.6764517e-09 -5.3863737e-10 -508.34265 0 Loop time of 1.51101 on 1 procs for 625 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.342232559 -508.342648767 -508.342648767 Force two-norm initial, final = 0.643588 2.6419e-12 Force max component initial, final = 0.482289 2.11062e-12 Final line search alpha, max atom move = 1 2.11062e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.357 | 1.357 | 1.357 | 0.0 | 89.81 Neigh | 0.023332 | 0.023332 | 0.023332 | 0.0 | 1.54 Comm | 0.031176 | 0.031176 | 0.031176 | 0.0 | 2.06 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.05 Other | | 0.09859 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776385 -508.24836 -508.24836 332.43794 -143.41119 562.12417 578.60082 -508.24836 0 1776400 -508.24915 -508.24915 -137.70907 -67.155249 -297.06718 -48.904782 -508.24915 0 1776500 -508.24931 -508.24931 3.5422913 -3.804407 -0.48930891 14.92059 -508.24931 0 1776600 -508.24931 -508.24931 3.792541 3.1507338 2.7359212 5.4909681 -508.24931 0 1776700 -508.24932 -508.24932 0.97146072 1.1163983 1.4025325 0.39545141 -508.24932 0 1776800 -508.24932 -508.24932 0.035995157 -0.18225214 0.26331067 0.026926938 -508.24932 0 1776854 -508.24932 -508.24932 0.0050731951 0.0054325767 0.0064878419 0.0032991666 -508.24932 0 Loop time of 1.20902 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.248363336 -508.249315966 -508.249315966 Force two-norm initial, final = 0.656906 1.04967e-05 Force max component initial, final = 0.456389 5.11773e-06 Final line search alpha, max atom move = 1 5.11773e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0093 | 1.0093 | 1.0093 | 0.0 | 83.48 Neigh | 0.097311 | 0.097311 | 0.097311 | 0.0 | 8.05 Comm | 0.027996 | 0.027996 | 0.027996 | 0.0 | 2.32 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.05 Other | | 0.07366 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127 ave 6127 max 6127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 1776854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776854 -508.16533 -508.16533 414.15818 87.121827 460.17274 695.17996 -508.16533 0 1776900 -508.16689 -508.16689 -17.280045 -65.813685 -62.329648 76.303199 -508.16689 0 1777000 -508.16694 -508.16694 4.0441496 2.3966806 3.5916835 6.1440846 -508.16694 0 1777100 -508.16694 -508.16694 0.0018271219 -0.033243686 0.025381231 0.013343821 -508.16694 0 1777200 -508.16694 -508.16694 0.00032605068 -0.00036556699 -0.00035319937 0.0016969184 -508.16694 0 1777300 -508.16694 -508.16694 3.569325e-07 6.862791e-08 5.6259344e-07 4.3957616e-07 -508.16694 0 1777400 -508.16694 -508.16694 4.0136904e-08 3.2313628e-08 5.8258055e-08 2.9839029e-08 -508.16694 0 1777500 -508.16694 -508.16694 2.1104005e-09 5.2588471e-09 1.6917933e-09 -6.1943889e-10 -508.16694 0 1777536 -508.16694 -508.16694 -4.2067367e-09 -3.0388432e-10 -6.067484e-09 -6.2488418e-09 -508.16694 0 Loop time of 1.67961 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.165333999 -508.166941545 -508.166941545 Force two-norm initial, final = 0.679737 7.21771e-12 Force max component initial, final = 0.548466 4.9305e-12 Final line search alpha, max atom move = 1 4.9305e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4876 | 1.4876 | 1.4876 | 0.0 | 88.57 Neigh | 0.047516 | 0.047516 | 0.047516 | 0.0 | 2.83 Comm | 0.035465 | 0.035465 | 0.035465 | 0.0 | 2.11 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.05 Other | | 0.108 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777536 -508.10411 -508.10411 274.3394 12.089286 312.52995 498.39896 -508.10411 0 1777600 -508.105 -508.105 6.2844157 1.3125177 12.774199 4.766531 -508.105 0 1777700 -508.10502 -508.10502 0.87462586 -4.1564124 -1.1306284 7.9109183 -508.10502 0 1777800 -508.10502 -508.10502 0.91690412 1.2414348 1.7235177 -0.21424011 -508.10502 0 1777900 -508.10502 -508.10502 -0.027663613 -0.031843195 -0.039573157 -0.011574486 -508.10502 0 1778000 -508.10502 -508.10502 -0.0010853546 -0.0017885996 -0.0003970738 -0.0010703904 -508.10502 0 1778100 -508.10502 -508.10502 -1.3467475e-06 -6.2405432e-07 -1.8123199e-06 -1.6038684e-06 -508.10502 0 1778200 -508.10502 -508.10502 -1.8421369e-08 -2.3486404e-08 -3.3444288e-08 1.6665863e-09 -508.10502 0 1778300 -508.10502 -508.10502 -9.6361989e-09 -1.2844729e-09 -8.9197468e-09 -1.8704377e-08 -508.10502 0 1778323 -508.10502 -508.10502 -4.435735e-10 -2.7359551e-09 6.2693047e-10 7.7830418e-10 -508.10502 0 Loop time of 1.92876 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.104109887 -508.10502338 -508.10502338 Force two-norm initial, final = 0.478893 4.24145e-12 Force max component initial, final = 0.393333 2.15968e-12 Final line search alpha, max atom move = 1 2.15968e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7113 | 1.7113 | 1.7113 | 0.0 | 88.72 Neigh | 0.051932 | 0.051932 | 0.051932 | 0.0 | 2.69 Comm | 0.040428 | 0.040428 | 0.040428 | 0.0 | 2.10 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.05 Other | | 0.1239 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 1778323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778323 -508.0628 -508.0628 83.224267 -137.902 160.84 226.7348 -508.0628 0 1778400 -508.06301 -508.06301 3.5406752 -10.423898 8.5072904 12.538634 -508.06301 0 1778500 -508.06302 -508.06302 0.042334336 -0.029328048 0.28069511 -0.12436405 -508.06302 0 1778600 -508.06302 -508.06302 0.094065157 0.12348472 0.37552042 -0.21680967 -508.06302 0 1778700 -508.06302 -508.06302 -0.33544328 -0.35163228 -0.30177356 -0.35292401 -508.06302 0 1778800 -508.06302 -508.06302 -0.0065463796 -0.0069269587 -0.0085723588 -0.0041398214 -508.06302 0 1778856 -508.06302 -508.06302 1.7260457e-05 0.00074466491 -0.0010138031 0.00032091953 -508.06302 0 Loop time of 1.33494 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.062799371 -508.063016711 -508.063016711 Force two-norm initial, final = 0.251102 1.03322e-06 Force max component initial, final = 0.178976 8.0028e-07 Final line search alpha, max atom move = 1 8.0028e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1874 | 1.1874 | 1.1874 | 0.0 | 88.95 Neigh | 0.032689 | 0.032689 | 0.032689 | 0.0 | 2.45 Comm | 0.02787 | 0.02787 | 0.02787 | 0.0 | 2.09 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.05 Other | | 0.08614 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 1778856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778856 -508.04023 -508.04023 -16.636815 -103.04945 36.623167 16.51584 -508.04023 0 1778900 -508.04024 -508.04024 0.29273633 0.3727481 0.32809445 0.17736643 -508.04024 0 1779000 -508.04025 -508.04025 1.8721843 0.78507136 1.3262659 3.5052157 -508.04025 0 1779100 -508.04025 -508.04025 -0.83406433 -0.69217384 -0.41522738 -1.3947918 -508.04025 0 1779200 -508.04025 -508.04025 0.23409528 -0.3438472 0.11062566 0.93550737 -508.04025 0 1779300 -508.04025 -508.04025 0.021103349 0.037868321 -0.050983896 0.076425624 -508.04025 0 1779400 -508.04025 -508.04025 0.0012444966 -0.0088329429 -0.0024967741 0.015063207 -508.04025 0 1779500 -508.04025 -508.04025 0.00018095934 0.0036091517 -0.0012907681 -0.0017755055 -508.04025 0 1779600 -508.04025 -508.04025 3.3822214e-05 3.1577755e-05 3.2417938e-05 3.7470948e-05 -508.04025 0 1779700 -508.04025 -508.04025 1.0835705e-08 -1.4335314e-08 6.626078e-08 -1.941835e-08 -508.04025 0 1779746 -508.04025 -508.04025 -2.0172807e-08 -3.1841084e-09 -3.2600201e-08 -2.4734113e-08 -508.04025 0 Loop time of 2.12601 on 1 procs for 890 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.040231374 -508.040245596 -508.040245596 Force two-norm initial, final = 0.0883445 3.32459e-11 Force max component initial, final = 0.0813499 2.57345e-11 Final line search alpha, max atom move = 1 2.57345e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9399 | 1.9399 | 1.9399 | 0.0 | 91.24 Neigh | 0.004092 | 0.004092 | 0.004092 | 0.0 | 0.19 Comm | 0.042005 | 0.042005 | 0.042005 | 0.0 | 1.98 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.05 Other | | 0.1387 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37370 ave 37370 max 37370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37370 Ave neighs/atom = 322.155 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779746 -508.03748 -508.03748 -91.624817 -40.111516 -82.993565 -151.76937 -508.03748 0 1779800 -508.03764 -508.03764 -3.2728671 4.4054591 -2.731275 -11.492785 -508.03764 0 1779900 -508.03764 -508.03764 1.9376617 2.4365976 3.3902316 -0.013844168 -508.03764 0 1780000 -508.03764 -508.03764 2.2832248 2.2440255 2.5438152 2.0618336 -508.03764 0 1780100 -508.03764 -508.03764 0.1452204 -0.14575785 0.11477491 0.46664415 -508.03764 0 1780200 -508.03764 -508.03764 0.060342622 0.072166046 -0.026679198 0.13554102 -508.03764 0 1780300 -508.03764 -508.03764 5.0212352e-05 0.00015845828 -0.00012913652 0.0001213153 -508.03764 0 1780400 -508.03764 -508.03764 3.1683685e-06 -2.0357505e-05 1.0301548e-05 1.9561062e-05 -508.03764 0 1780482 -508.03764 -508.03764 -1.6456464e-08 2.9541892e-06 1.9098814e-06 -4.91344e-06 -508.03764 0 Loop time of 1.83086 on 1 procs for 736 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.037475941 -508.037641298 -508.037641298 Force two-norm initial, final = 0.149433 4.83465e-09 Force max component initial, final = 0.11981 3.87867e-09 Final line search alpha, max atom move = 1 3.87867e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6317 | 1.6317 | 1.6317 | 0.0 | 89.12 Neigh | 0.041883 | 0.041883 | 0.041883 | 0.0 | 2.29 Comm | 0.038061 | 0.038061 | 0.038061 | 0.0 | 2.08 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.05 Other | | 0.118 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1780482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780482 -508.05672 -508.05672 -215.38676 -109.23938 -223.53739 -313.3835 -508.05672 0 1780500 -508.05731 -508.05731 -17.578143 -53.134619 42.140224 -41.740033 -508.05731 0 1780600 -508.05742 -508.05742 0.41085437 0.39644941 0.51626091 0.3198528 -508.05742 0 1780700 -508.05742 -508.05742 -0.28863248 -0.046421512 -0.63230338 -0.18717255 -508.05742 0 1780800 -508.05742 -508.05742 0.00026979016 -0.0028517182 0.003552671 0.00010841761 -508.05742 0 1780900 -508.05742 -508.05742 1.2621421e-05 -2.5343549e-06 2.8557229e-05 1.1841388e-05 -508.05742 0 1781000 -508.05742 -508.05742 -1.5431819e-09 1.3200452e-08 -1.6501883e-08 -1.3281154e-09 -508.05742 0 1781038 -508.05742 -508.05742 1.6668286e-09 1.6596614e-09 2.0693135e-09 1.2715108e-09 -508.05742 0 Loop time of 1.40251 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 = -508.056724267 -508.057423717 -508.057423717 Force two-norm initial, final = 0.33277 2.74405e-12 Force max component initial, final = 0.247368 1.6331e-12 Final line search alpha, max atom move = 1 1.6331e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2416 | 1.2416 | 1.2416 | 0.0 | 88.53 Neigh | 0.041194 | 0.041194 | 0.041194 | 0.0 | 2.94 Comm | 0.029225 | 0.029225 | 0.029225 | 0.0 | 2.08 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.05 Other | | 0.08961 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37526 ave 37526 max 37526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37526 Ave neighs/atom = 323.5 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781038 -508.09951 -508.09951 -278.61516 -89.762698 -363.25244 -382.83033 -508.09951 0 1781100 -508.10062 -508.10062 4.9105425 4.0156975 4.4253788 6.2905513 -508.10062 0 1781200 -508.10064 -508.10064 0.053573895 -0.038932759 0.014465937 0.18518851 -508.10064 0 1781239 -508.10064 -508.10064 0.074264106 -0.17415212 0.23387089 0.16307354 -508.10064 0 Loop time of 0.507274 on 1 procs for 201 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.099513427 -508.10064145 -508.10064145 Force two-norm initial, final = 0.444205 0.000288642 Force max component initial, final = 0.302122 0.000184531 Final line search alpha, max atom move = 1 0.000184531 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43755 | 0.43755 | 0.43755 | 0.0 | 86.25 Neigh | 0.027767 | 0.027767 | 0.027767 | 0.0 | 5.47 Comm | 0.011014 | 0.011014 | 0.011014 | 0.0 | 2.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.05 Other | | 0.03064 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38070 ave 38070 max 38070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38070 Ave neighs/atom = 328.19 Neighbor list builds = 30 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781239 -508.15751 -508.15751 -117.99287 246.35283 -467.24196 -133.08949 -508.15751 0 1781300 -508.15793 -508.15793 7.5728869 15.722146 -7.7471818 14.743696 -508.15793 0 1781400 -508.15794 -508.15794 2.0430268 2.6733527 6.6814913 -3.2257635 -508.15794 0 1781500 -508.15794 -508.15794 1.9556382 2.1141813 4.6075307 -0.85479749 -508.15794 0 1781600 -508.15794 -508.15794 0.502869 -3.7387633 2.5656226 2.6817476 -508.15794 0 1781700 -508.15794 -508.15794 -0.067440621 -0.07391177 -0.058990763 -0.069419329 -508.15794 0 1781800 -508.15794 -508.15794 -0.0082855908 -0.0083019132 -0.011313087 -0.0052417725 -508.15794 0 1781900 -508.15794 -508.15794 -0.0002691332 0.0015413239 -0.00032045778 -0.0020282657 -508.15794 0 1782000 -508.15794 -508.15794 -7.1771695e-09 4.6524379e-08 -4.190067e-08 -2.6155218e-08 -508.15794 0 1782100 -508.15794 -508.15794 2.0793305e-09 1.8852385e-09 1.2949213e-09 3.0578318e-09 -508.15794 0 1782166 -508.15794 -508.15794 2.592803e-09 1.0822506e-09 1.6097706e-09 5.0863879e-09 -508.15794 0 Loop time of 2.27963 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 = -508.157511686 -508.157943067 -508.157943067 Force two-norm initial, final = 0.43935 5.25098e-12 Force max component initial, final = 0.368641 4.01282e-12 Final line search alpha, max atom move = 1 4.01282e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0582 | 2.0582 | 2.0582 | 0.0 | 90.29 Neigh | 0.027063 | 0.027063 | 0.027063 | 0.0 | 1.19 Comm | 0.04564 | 0.04564 | 0.04564 | 0.0 | 2.00 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.05 Other | | 0.1473 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37298 ave 37298 max 37298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37298 Ave neighs/atom = 321.534 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 : 1782166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782166 -508.21278 -508.21278 57.631516 542.28975 -526.62839 157.23319 -508.21278 0 1782200 -508.21296 -508.21296 2.5828426 7.4042368 0.42329238 -0.079001288 -508.21296 0 1782300 -508.21297 -508.21297 1.118938 0.69109731 3.3474827 -0.68176607 -508.21297 0 1782400 -508.21297 -508.21297 0.015963141 0.77941147 -0.23913552 -0.49238653 -508.21297 0 1782500 -508.21297 -508.21297 -0.13013233 -0.61571557 0.2723395 -0.047020916 -508.21297 0 1782600 -508.21297 -508.21297 0.025010833 0.093109535 -0.11212518 0.094048143 -508.21297 0 1782700 -508.21297 -508.21297 0.00023517373 -0.00079435816 8.1051014e-05 0.0014188283 -508.21297 0 1782800 -508.21297 -508.21297 2.1069721e-05 -0.00020005949 4.8493145e-05 0.00021477551 -508.21297 0 1782900 -508.21297 -508.21297 2.4935144e-09 -2.8646308e-07 2.4309706e-07 5.0846563e-08 -508.21297 0 1782989 -508.21297 -508.21297 4.1508881e-08 5.9662784e-08 -1.0389376e-08 7.5253235e-08 -508.21297 0 Loop time of 1.99551 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.212777969 -508.212969946 -508.212969946 Force two-norm initial, final = 0.610109 7.68927e-11 Force max component initial, final = 0.427806 5.9365e-11 Final line search alpha, max atom move = 1 5.9365e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8143 | 1.8143 | 1.8143 | 0.0 | 90.92 Neigh | 0.012197 | 0.012197 | 0.012197 | 0.0 | 0.61 Comm | 0.039357 | 0.039357 | 0.039357 | 0.0 | 1.97 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.05 Other | | 0.1284 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37270 ave 37270 max 37270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37270 Ave neighs/atom = 321.293 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782989 -508.25473 -508.25473 111.26452 634.67613 -551.28288 250.40031 -508.25473 0 1783000 -508.25493 -508.25493 -2.2892413 -23.283987 4.2120977 12.204165 -508.25493 0 1783100 -508.25498 -508.25498 -5.3973853 -2.4668277 -14.410833 0.68550482 -508.25498 0 1783200 -508.25498 -508.25498 1.209203 0.49042249 -0.51465919 3.6518457 -508.25498 0 1783300 -508.25498 -508.25498 1.2421253 1.0034581 0.22840319 2.4945146 -508.25498 0 1783400 -508.25498 -508.25498 -0.053297013 -0.13634548 -0.056016544 0.032470989 -508.25498 0 1783500 -508.25498 -508.25498 0.020932168 0.15382263 -0.0094352659 -0.081590861 -508.25498 0 1783600 -508.25498 -508.25498 0.0022910029 0.058836387 -0.013636844 -0.038326534 -508.25498 0 1783700 -508.25498 -508.25498 -0.0016305021 -0.0016947139 -0.0014312897 -0.0017655026 -508.25498 0 1783800 -508.25498 -508.25498 -4.2204002e-05 -3.5579049e-05 -4.4363031e-05 -4.6669928e-05 -508.25498 0 1783900 -508.25498 -508.25498 2.4989265e-09 -1.0592499e-08 9.0540462e-09 9.0352325e-09 -508.25498 0 1783969 -508.25498 -508.25498 2.5399046e-09 4.8155589e-10 -9.0797955e-09 1.6217953e-08 -508.25498 0 Loop time of 2.45724 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.254728925 -508.254981711 -508.254981711 Force two-norm initial, final = 0.69245 1.47513e-11 Force max component initial, final = 0.500712 1.27945e-11 Final line search alpha, max atom move = 1 1.27945e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1977 | 2.1977 | 2.1977 | 0.0 | 89.44 Neigh | 0.049335 | 0.049335 | 0.049335 | 0.0 | 2.01 Comm | 0.050254 | 0.050254 | 0.050254 | 0.0 | 2.05 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.05 Other | | 0.1584 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783969 -508.27851 -508.27851 80.254399 619.31078 -556.47973 177.93214 -508.27851 0 1784000 -508.27871 -508.27871 -14.052979 -33.053362 2.416808 -11.522381 -508.27871 0 1784100 -508.27872 -508.27872 -1.7542817 -1.7717363 -1.3663836 -2.1247251 -508.27872 0 1784200 -508.27872 -508.27872 0.11859586 0.20763239 0.30055959 -0.15240441 -508.27872 0 1784300 -508.27872 -508.27872 -0.01006791 0.085990025 -0.0054411101 -0.11075265 -508.27872 0 1784327 -508.27872 -508.27872 0.13035995 0.16169223 0.10983962 0.119548 -508.27872 0 Loop time of 0.866502 on 1 procs for 358 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.278512497 -508.278721157 -508.278721157 Force two-norm initial, final = 0.672032 0.000239941 Force max component initial, final = 0.488637 0.000127546 Final line search alpha, max atom move = 1 0.000127546 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77785 | 0.77785 | 0.77785 | 0.0 | 89.77 Neigh | 0.015379 | 0.015379 | 0.015379 | 0.0 | 1.77 Comm | 0.017611 | 0.017611 | 0.017611 | 0.0 | 2.03 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.06 Other | | 0.05507 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37270 ave 37270 max 37270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37270 Ave neighs/atom = 321.293 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784327 -508.2813 -508.2813 5.0171443 561.26713 -557.44324 11.227552 -508.2813 0 1784400 -508.28145 -508.28145 18.006717 29.545577 17.113136 7.3614372 -508.28145 0 1784500 -508.28146 -508.28146 0.090114117 0.12414387 -0.034235577 0.18043406 -508.28146 0 1784600 -508.28146 -508.28146 -0.078494602 0.0043380135 -0.087835634 -0.15198619 -508.28146 0 1784700 -508.28146 -508.28146 -0.021977106 0.00087103116 0.0085464555 -0.075348804 -508.28146 0 1784800 -508.28146 -508.28146 -1.1026747e-07 3.182035e-06 -3.8695095e-06 3.5667205e-07 -508.28146 0 1784900 -508.28146 -508.28146 -1.4506846e-08 -9.9304419e-09 -7.0729249e-08 3.7139153e-08 -508.28146 0 1784902 -508.28146 -508.28146 -1.4951297e-08 7.8361112e-09 -2.7429022e-08 -2.5260982e-08 -508.28146 0 Loop time of 1.42165 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.28129563 -508.281458012 -508.281458012 Force two-norm initial, final = 0.624365 3.9514e-11 Force max component initial, final = 0.442871 2.16493e-11 Final line search alpha, max atom move = 1 2.16493e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2939 | 1.2939 | 1.2939 | 0.0 | 91.02 Neigh | 0.0054092 | 0.0054092 | 0.0054092 | 0.0 | 0.38 Comm | 0.028444 | 0.028444 | 0.028444 | 0.0 | 2.00 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.06 Other | | 0.09292 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784902 -508.261 -508.261 -49.888977 504.81397 -557.43114 -97.049755 -508.261 0 1785000 -508.26115 -508.26115 -0.43091789 -4.0940561 1.3137574 1.487545 -508.26115 0 1785100 -508.26115 -508.26115 1.5863048 0.34531277 3.597989 0.8156127 -508.26115 0 1785200 -508.26115 -508.26115 0.092407719 0.57175655 -0.1428803 -0.1516531 -508.26115 0 1785300 -508.26115 -508.26115 -0.013642284 0.0027543321 -0.065898974 0.022217789 -508.26115 0 1785400 -508.26115 -508.26115 -0.0013138263 -0.0043376226 0.0039267884 -0.0035306446 -508.26115 0 1785500 -508.26115 -508.26115 -2.6014514e-05 0.00017450693 -8.0133647e-05 -0.00017241682 -508.26115 0 1785600 -508.26115 -508.26115 -2.2612191e-06 -3.5864489e-06 -1.4714516e-06 -1.725757e-06 -508.26115 0 1785671 -508.26115 -508.26115 5.9642211e-09 1.3203543e-08 -3.758483e-09 8.4476029e-09 -508.26115 0 Loop time of 1.86419 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.261003978 -508.261152277 -508.261152277 Force two-norm initial, final = 0.598845 3.67302e-11 Force max component initial, final = 0.439846 1.04151e-11 Final line search alpha, max atom move = 1 1.04151e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6879 | 1.6879 | 1.6879 | 0.0 | 90.55 Neigh | 0.018015 | 0.018015 | 0.018015 | 0.0 | 0.97 Comm | 0.037119 | 0.037119 | 0.037119 | 0.0 | 1.99 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.06 Other | | 0.1199 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37162 ave 37162 max 37162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37162 Ave neighs/atom = 320.362 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785671 -508.21564 -508.21564 -53.260148 432.8085 -550.51773 -42.071212 -508.21564 0 1785700 -508.21587 -508.21587 0.92499819 0.016025909 2.8367037 -0.077735038 -508.21587 0 1785800 -508.21587 -508.21587 0.27255352 1.2637376 -2.0434324 1.5973554 -508.21587 0 1785900 -508.21587 -508.21587 -0.73895119 -0.82558913 -0.39561602 -0.99564841 -508.21587 0 1786000 -508.21587 -508.21587 -0.13417164 -0.046596134 -0.68236622 0.32644744 -508.21587 0 1786100 -508.21587 -508.21587 -0.0011866394 0.00045889461 -0.0076304229 0.0036116101 -508.21587 0 1786200 -508.21587 -508.21587 7.9031558e-06 -0.00012844877 -4.4419423e-05 0.00019657766 -508.21587 0 1786300 -508.21587 -508.21587 -1.2943454e-07 -1.2721286e-07 -1.3667395e-07 -1.244168e-07 -508.21587 0 1786400 -508.21587 -508.21587 -5.6631946e-09 -9.4301793e-09 9.7198366e-09 -1.7279241e-08 -508.21587 0 1786426 -508.21587 -508.21587 3.649921e-10 2.4974606e-10 -7.0466951e-10 1.5498998e-09 -508.21587 0 Loop time of 1.83458 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 = -508.21563843 -508.215873635 -508.215873635 Force two-norm initial, final = 0.557392 2.47951e-12 Force max component initial, final = 0.434375 1.22289e-12 Final line search alpha, max atom move = 1 1.22289e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6735 | 1.6735 | 1.6735 | 0.0 | 91.22 Neigh | 0.004108 | 0.004108 | 0.004108 | 0.0 | 0.22 Comm | 0.036324 | 0.036324 | 0.036324 | 0.0 | 1.98 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.05 Other | | 0.1195 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37058 ave 37058 max 37058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37058 Ave neighs/atom = 319.466 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786426 -508.14394 -508.14394 -44.038435 284.09236 -534.0268 117.81914 -508.14394 0 1786500 -508.14442 -508.14442 -1.8345792 -3.8944422 -0.80329517 -0.8060003 -508.14442 0 1786600 -508.14442 -508.14442 0.18208278 -0.37019909 0.39842881 0.51801862 -508.14442 0 1786700 -508.14442 -508.14442 0.034155812 -0.37900046 -0.068652127 0.55012003 -508.14442 0 1786800 -508.14442 -508.14442 0.027906245 0.48376898 -0.4544447 0.054394453 -508.14442 0 1786900 -508.14442 -508.14442 -2.6274547e-05 -3.2776975e-05 -3.3734232e-05 -1.2312436e-05 -508.14442 0 1787000 -508.14442 -508.14442 -1.5661509e-06 -6.8117883e-07 -2.1319301e-06 -1.8853439e-06 -508.14442 0 1787100 -508.14442 -508.14442 -3.356949e-09 7.7243917e-09 -7.0122938e-08 5.23277e-08 -508.14442 0 1787176 -508.14442 -508.14442 3.1363945e-10 -4.7972478e-09 2.7743622e-09 2.9638039e-09 -508.14442 0 Loop time of 1.83258 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.143944535 -508.144422162 -508.144422162 Force two-norm initial, final = 0.498053 5.50636e-12 Force max component initial, final = 0.421354 3.78445e-12 Final line search alpha, max atom move = 1 3.78445e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6687 | 1.6687 | 1.6687 | 0.0 | 91.06 Neigh | 0.0080631 | 0.0080631 | 0.0080631 | 0.0 | 0.44 Comm | 0.036138 | 0.036138 | 0.036138 | 0.0 | 1.97 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.06 Other | | 0.1185 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37094 ave 37094 max 37094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37094 Ave neighs/atom = 319.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787176 -508.04582 -508.04582 -39.091665 70.513682 -500.73367 312.94499 -508.04582 0 1787200 -508.04666 -508.04666 1.8405868 -27.567647 36.772791 -3.6833836 -508.04666 0 1787300 -508.0467 -508.0467 -0.43358368 -1.4589858 -1.2126269 1.3708617 -508.0467 0 1787400 -508.0467 -508.0467 -0.47454266 -2.3823129 0.29375345 0.66493145 -508.0467 0 1787500 -508.0467 -508.0467 0.82951011 1.3741153 -0.20670552 1.3211205 -508.0467 0 1787600 -508.0467 -508.0467 -0.081742915 -0.07642101 0.058099916 -0.22690765 -508.0467 0 1787700 -508.0467 -508.0467 0.00046442432 0.0083485682 0.0069558871 -0.013911182 -508.0467 0 1787800 -508.0467 -508.0467 0.0008145792 0.0042087857 -0.0004920572 -0.0012729909 -508.0467 0 Loop time of 1.57169 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.045824373 -508.046698874 -508.046698874 Force two-norm initial, final = 0.491232 3.51738e-06 Force max component initial, final = 0.395085 3.32063e-06 Final line search alpha, max atom move = 1 3.32063e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3855 | 1.3855 | 1.3855 | 0.0 | 88.15 Neigh | 0.053248 | 0.053248 | 0.053248 | 0.0 | 3.39 Comm | 0.033128 | 0.033128 | 0.033128 | 0.0 | 2.11 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.05 Other | | 0.09885 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37002 ave 37002 max 37002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37002 Ave neighs/atom = 318.983 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 : 1787800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787800 -507.92326 -507.92326 1.3185725 -126.7177 -429.30753 559.98095 -507.92326 0 1787900 -507.92498 -507.92498 -2.5630837 -5.8838009 0.91045768 -2.715908 -507.92498 0 1788000 -507.92499 -507.92499 -1.8405928 0.48967244 1.267929 -7.2793797 -507.92499 0 1788100 -507.92499 -507.92499 0.95837894 -0.3187801 2.8559032 0.33801369 -507.92499 0 1788200 -507.92499 -507.92499 0.013771763 0.073799661 -0.032583365 9.8993697e-05 -507.92499 0 1788300 -507.92499 -507.92499 0.00040457968 -0.0024207319 0.0031263127 0.00050815826 -507.92499 0 1788400 -507.92499 -507.92499 1.0483716e-05 -1.141059e-05 -1.0682201e-05 5.3543939e-05 -507.92499 0 1788500 -507.92499 -507.92499 1.5268789e-06 8.0606999e-06 -5.7103686e-06 2.2303053e-06 -507.92499 0 1788600 -507.92499 -507.92499 -7.1285453e-08 -1.3180284e-07 -6.9090325e-08 -1.296319e-08 -507.92499 0 1788700 -507.92499 -507.92499 9.0119191e-09 1.610728e-08 -2.0600989e-09 1.2988577e-08 -507.92499 0 1788731 -507.92499 -507.92499 4.8314954e-09 3.3526606e-09 3.8926061e-09 7.2492194e-09 -507.92499 0 Loop time of 2.29565 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.923255514 -507.924987358 -507.924987358 Force two-norm initial, final = 0.597839 7.98258e-12 Force max component initial, final = 0.441839 5.71878e-12 Final line search alpha, max atom move = 1 5.71878e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0731 | 2.0731 | 2.0731 | 0.0 | 90.30 Neigh | 0.026673 | 0.026673 | 0.026673 | 0.0 | 1.16 Comm | 0.046493 | 0.046493 | 0.046493 | 0.0 | 2.03 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.05 Other | | 0.1479 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37146 ave 37146 max 37146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37146 Ave neighs/atom = 320.224 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 : 1788731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788731 -507.78381 -507.78381 137.53571 -197.55866 -300.16435 910.33015 -507.78381 0 1788800 -507.78783 -507.78783 3.2127971 4.5511545 4.4520957 0.63514107 -507.78783 0 1788900 -507.78787 -507.78787 2.7095067 5.386173 0.63594169 2.1064055 -507.78787 0 1789000 -507.78787 -507.78787 0.36106938 0.067329039 0.70197704 0.31390204 -507.78787 0 1789100 -507.78787 -507.78787 0.0015974332 -0.029394613 0.014964907 0.019222005 -507.78787 0 1789200 -507.78787 -507.78787 2.2657978e-05 2.2505495e-05 2.3533872e-05 2.1934566e-05 -507.78787 0 1789300 -507.78787 -507.78787 -5.868175e-09 -6.944171e-09 -3.1090172e-09 -7.5513367e-09 -507.78787 0 1789361 -507.78787 -507.78787 -2.642723e-09 -4.0386382e-09 -1.707997e-09 -2.1815339e-09 -507.78787 0 Loop time of 1.59774 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.783814927 -507.787866318 -507.787866318 Force two-norm initial, final = 0.819339 4.21105e-12 Force max component initial, final = 0.718327 3.18791e-12 Final line search alpha, max atom move = 1 3.18791e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4024 | 1.4024 | 1.4024 | 0.0 | 87.77 Neigh | 0.058855 | 0.058855 | 0.058855 | 0.0 | 3.68 Comm | 0.03468 | 0.03468 | 0.03468 | 0.0 | 2.17 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.05 Other | | 0.1008 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789361 -507.64364 -507.64364 272.20845 -234.09999 -174.47381 1225.1991 -507.64364 0 1789400 -507.65065 -507.65065 -21.139194 -18.784582 -30.104522 -14.528477 -507.65065 0 1789500 -507.651 -507.651 -3.8886213 -3.1082095 -0.56978808 -7.9878663 -507.651 0 1789600 -507.651 -507.651 3.189342 0.40404503 6.7413495 2.4226313 -507.651 0 1789700 -507.651 -507.651 1.2131381 0.18440265 2.3976436 1.0573681 -507.651 0 1789800 -507.651 -507.651 0.067754496 -0.3270682 0.36024253 0.17008916 -507.651 0 1789900 -507.651 -507.651 0.19475505 -0.16122833 0.52388441 0.22160907 -507.651 0 1790000 -507.651 -507.651 0.0058261693 -0.048438489 0.073477606 -0.0075606085 -507.651 0 1790100 -507.651 -507.651 0.0014602024 0.0064348955 -0.0022790582 0.00022476998 -507.651 0 1790143 -507.651 -507.651 -0.00030247107 -0.0017550068 -0.0037566557 0.0046042493 -507.651 0 Loop time of 1.98298 on 1 procs for 782 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.643636509 -507.651003863 -507.651003863 Force two-norm initial, final = 1.05482 4.91152e-06 Force max component initial, final = 0.967021 3.6337e-06 Final line search alpha, max atom move = 1 3.6337e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7548 | 1.7548 | 1.7548 | 0.0 | 88.49 Neigh | 0.06032 | 0.06032 | 0.06032 | 0.0 | 3.04 Comm | 0.041173 | 0.041173 | 0.041173 | 0.0 | 2.08 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.05 Other | | 0.1254 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 65 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 : 1790143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790143 -507.5167 -507.5167 216.52537 -385.98259 -152.74396 1188.3027 -507.5167 0 1790200 -507.52373 -507.52373 -8.9093594 -19.403403 -4.5426796 -2.7819957 -507.52373 0 1790300 -507.52391 -507.52391 2.9771641 4.8812984 -2.0096079 6.0598016 -507.52391 0 1790400 -507.52391 -507.52391 0.18681656 0.34512218 0.22094139 -0.0056138814 -507.52391 0 1790500 -507.52391 -507.52391 0.79499886 0.5403718 1.0349153 0.80970951 -507.52391 0 1790600 -507.52391 -507.52391 0.00041136539 0.00039081289 0.00015227108 0.0006910122 -507.52391 0 1790700 -507.52391 -507.52391 6.4425609e-06 2.268703e-05 -1.1013971e-05 7.6546237e-06 -507.52391 0 1790800 -507.52391 -507.52391 1.789562e-08 8.2891234e-08 8.2457238e-08 -1.1166161e-07 -507.52391 0 1790900 -507.52391 -507.52391 2.0715339e-08 2.1341531e-08 2.7447882e-08 1.3356603e-08 -507.52391 0 1790927 -507.52391 -507.52391 -2.0152086e-08 -1.895274e-08 -3.0657961e-08 -1.0845558e-08 -507.52391 0 Loop time of 1.90606 on 1 procs for 784 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.516695412 -507.523913492 -507.523913492 Force two-norm initial, final = 1.0538 2.98652e-11 Force max component initial, final = 0.938317 2.4217e-11 Final line search alpha, max atom move = 1 2.4217e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7078 | 1.7078 | 1.7078 | 0.0 | 89.60 Neigh | 0.037324 | 0.037324 | 0.037324 | 0.0 | 1.96 Comm | 0.038608 | 0.038608 | 0.038608 | 0.0 | 2.03 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.05 Other | | 0.1211 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790927 -507.40152 -507.40152 106.47703 -528.61152 -144.06244 992.10505 -507.40152 0 1791000 -507.40694 -507.40694 -38.995844 -13.292198 -72.922642 -30.772693 -507.40694 0 1791100 -507.407 -507.407 -0.30278975 1.3420069 -6.8793588 4.6289827 -507.407 0 1791200 -507.407 -507.407 -0.0066434863 5.3852041e-05 -0.0098121307 -0.01017218 -507.407 0 1791300 -507.407 -507.407 -1.7381139e-05 -0.0013965587 0.0015010741 -0.00015665883 -507.407 0 1791400 -507.407 -507.407 2.2628655e-07 4.7532036e-07 -3.0436756e-08 2.3397605e-07 -507.407 0 1791500 -507.407 -507.407 3.6878407e-09 2.8956349e-10 1.5895409e-09 9.1844176e-09 -507.407 0 Loop time of 1.43359 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.401516993 -507.406997438 -507.406997438 Force two-norm initial, final = 0.947246 8.29e-12 Force max component initial, final = 0.783743 7.25505e-12 Final line search alpha, max atom move = 1 7.25505e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2671 | 1.2671 | 1.2671 | 0.0 | 88.38 Neigh | 0.046426 | 0.046426 | 0.046426 | 0.0 | 3.24 Comm | 0.029758 | 0.029758 | 0.029758 | 0.0 | 2.08 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.06 Other | | 0.0894 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 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 : 1791500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791500 -507.29695 -507.29695 16.573778 -619.02145 -124.13873 792.88151 -507.29695 0 1791600 -507.30087 -507.30087 -16.427763 -16.178866 -23.503169 -9.6012546 -507.30087 0 1791700 -507.30087 -507.30087 -0.51463583 -1.19071 -1.3917002 1.0385027 -507.30087 0 1791800 -507.30087 -507.30087 -0.26964378 0.021164225 0.28006844 -1.110164 -507.30087 0 1791900 -507.30087 -507.30087 1.5632522 1.8343498 0.71859487 2.1368118 -507.30087 0 1792000 -507.30087 -507.30087 -0.0063173175 -0.048110495 -0.042085726 0.071244269 -507.30087 0 1792100 -507.30087 -507.30087 -0.046878858 -0.047780533 0.36473205 -0.45758809 -507.30087 0 1792200 -507.30087 -507.30087 -0.010226635 -0.050411912 -0.070301028 0.090033033 -507.30087 0 1792300 -507.30087 -507.30087 0.00060550018 0.00081532502 0.00037406147 0.00062711404 -507.30087 0 1792400 -507.30087 -507.30087 7.2543073e-08 1.0140688e-05 4.0497661e-06 -1.3972825e-05 -507.30087 0 1792500 -507.30087 -507.30087 -1.035298e-08 -3.7744965e-08 5.9499567e-08 -5.2813541e-08 -507.30087 0 1792523 -507.30087 -507.30087 -2.3220528e-09 -5.4804715e-09 2.8854548e-10 -1.7742324e-09 -507.30087 0 Loop time of 2.53313 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 = -507.296951013 -507.30086932 -507.30086932 Force two-norm initial, final = 0.843783 6.4463e-12 Force max component initial, final = 0.626596 4.33326e-12 Final line search alpha, max atom move = 1 4.33326e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2728 | 2.2728 | 2.2728 | 0.0 | 89.72 Neigh | 0.043808 | 0.043808 | 0.043808 | 0.0 | 1.73 Comm | 0.051633 | 0.051633 | 0.051633 | 0.0 | 2.04 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.05 Other | | 0.1633 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792523 -507.20468 -507.20468 -49.833111 -651.34876 -107.68633 609.53576 -507.20468 0 1792600 -507.2073 -507.2073 6.2266374 10.346763 8.6472235 -0.31407374 -507.2073 0 1792700 -507.20733 -507.20733 4.4362705 5.5408966 -1.2374806 9.0053954 -507.20733 0 1792800 -507.20733 -507.20733 0.47428458 1.0638325 -0.1069695 0.4659908 -507.20733 0 1792900 -507.20733 -507.20733 0.0016103108 0.0012247771 0.0020039513 0.0016022041 -507.20733 0 1793000 -507.20733 -507.20733 5.0806926e-08 9.1194001e-08 4.4422593e-08 1.6804184e-08 -507.20733 0 1793088 -507.20733 -507.20733 -1.499855e-09 -4.4076927e-10 -9.0068461e-09 4.9480503e-09 -507.20733 0 Loop time of 1.44585 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 = -507.204684042 -507.207327206 -507.207327206 Force two-norm initial, final = 0.743832 8.68119e-12 Force max component initial, final = 0.514903 7.12077e-12 Final line search alpha, max atom move = 1 7.12077e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2645 | 1.2645 | 1.2645 | 0.0 | 87.46 Neigh | 0.058659 | 0.058659 | 0.058659 | 0.0 | 4.06 Comm | 0.030969 | 0.030969 | 0.030969 | 0.0 | 2.14 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.05 Other | | 0.09087 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 1793088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793088 -507.12695 -507.12695 -80.830212 -603.12295 -95.424133 456.05645 -507.12695 0 1793100 -507.12837 -507.12837 -17.547508 9.5690711 -18.662388 -43.549208 -507.12837 0 1793200 -507.12861 -507.12861 8.1875666 11.449334 -11.709088 24.822454 -507.12861 0 1793300 -507.12864 -507.12864 -1.4032803 -3.3018653 -3.8075236 2.8995481 -507.12864 0 1793400 -507.12864 -507.12864 0.0015983596 -0.0043241343 0.0049284035 0.0041908095 -507.12864 0 1793500 -507.12864 -507.12864 2.3118096e-05 0.00041437573 -0.00030845971 -3.6561731e-05 -507.12864 0 1793600 -507.12864 -507.12864 -4.6181694e-08 -2.5328563e-08 3.2082185e-08 -1.4529871e-07 -507.12864 0 1793700 -507.12864 -507.12864 -4.1881892e-09 -2.2391396e-08 -7.3866967e-09 1.7213525e-08 -507.12864 0 1793714 -507.12864 -507.12864 -2.695087e-09 -8.8089294e-09 -3.4571064e-09 4.1807749e-09 -507.12864 0 Loop time of 1.60838 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.126952679 -507.128637314 -507.128637314 Force two-norm initial, final = 0.62845 9.82024e-12 Force max component initial, final = 0.476894 6.96775e-12 Final line search alpha, max atom move = 1 6.96775e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4029 | 1.4029 | 1.4029 | 0.0 | 87.22 Neigh | 0.069365 | 0.069365 | 0.069365 | 0.0 | 4.31 Comm | 0.034412 | 0.034412 | 0.034412 | 0.0 | 2.14 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.05 Other | | 0.1007 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 Neighbor list builds = 74 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 : 1793714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793714 -507.06596 -507.06596 -73.552981 -470.0923 -87.167416 336.60077 -507.06596 0 1793800 -507.06696 -507.06696 3.1617246 23.77679 -11.3913 -2.9003168 -507.06696 0 1793900 -507.06696 -507.06696 0.48284871 -1.0083161 -0.30873026 2.7655925 -507.06696 0 1794000 -507.06696 -507.06696 -0.0081439738 -0.015480035 -0.033792892 0.024841006 -507.06696 0 1794056 -507.06696 -507.06696 -0.013192168 -0.05897508 0.051596571 -0.032197995 -507.06696 0 Loop time of 0.882467 on 1 procs for 342 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.065959316 -507.066962253 -507.066962253 Force two-norm initial, final = 0.482838 6.84445e-05 Force max component initial, final = 0.371773 4.6653e-05 Final line search alpha, max atom move = 1 4.6653e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76294 | 0.76294 | 0.76294 | 0.0 | 86.46 Neigh | 0.045001 | 0.045001 | 0.045001 | 0.0 | 5.10 Comm | 0.019111 | 0.019111 | 0.019111 | 0.0 | 2.17 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.05 Other | | 0.0549 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794056 -507.02323 -507.02323 -40.537438 -280.67835 -83.431197 242.49723 -507.02323 0 1794100 -507.02373 -507.02373 -1.729643 9.87023 -15.207693 0.14853373 -507.02373 0 1794200 -507.02376 -507.02376 2.5469437 3.3305167 5.7061445 -1.3958302 -507.02376 0 1794300 -507.02376 -507.02376 0.22189369 1.9386158 0.63984264 -1.9127773 -507.02376 0 1794400 -507.02376 -507.02376 -1.1789894 -1.1088218 -1.243793 -1.1843533 -507.02376 0 1794500 -507.02376 -507.02376 0.0021399996 -0.0061059634 0.0018993178 0.010626644 -507.02376 0 1794600 -507.02376 -507.02376 1.4400723e-05 6.7664632e-05 4.5483828e-06 -2.9010847e-05 -507.02376 0 1794700 -507.02376 -507.02376 -1.9632433e-07 -2.3122002e-07 -1.2511849e-07 -2.3263447e-07 -507.02376 0 1794793 -507.02376 -507.02376 9.2667451e-09 3.0762256e-09 1.3603958e-08 1.1120052e-08 -507.02376 0 Loop time of 1.86534 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.023234806 -507.023763803 -507.023763803 Force two-norm initial, final = 0.317339 1.43952e-11 Force max component initial, final = 0.222006 1.0761e-11 Final line search alpha, max atom move = 1 1.0761e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6403 | 1.6403 | 1.6403 | 0.0 | 87.94 Neigh | 0.06728 | 0.06728 | 0.06728 | 0.0 | 3.61 Comm | 0.039118 | 0.039118 | 0.039118 | 0.0 | 2.10 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.05 Other | | 0.1175 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37298 ave 37298 max 37298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37298 Ave neighs/atom = 321.534 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794793 -506.999 -506.999 -8.47678 -105.61271 -73.097223 153.27959 -506.999 0 1794800 -506.99915 -506.99915 -46.501436 -11.51662 29.73372 -157.72141 -506.99915 0 1794900 -506.9992 -506.9992 1.0701399 2.1667235 2.0258858 -0.98218955 -506.9992 0 1795000 -506.9992 -506.9992 -0.22158986 0.3690076 -0.030858967 -1.0029182 -506.9992 0 1795100 -506.9992 -506.9992 -0.76957874 -0.99601499 -0.74247593 -0.57024531 -506.9992 0 1795200 -506.9992 -506.9992 -0.13346262 -0.13122378 -0.15378014 -0.11538393 -506.9992 0 1795300 -506.9992 -506.9992 -0.00010767763 0.0022480976 -0.0026146255 4.3495018e-05 -506.9992 0 1795400 -506.9992 -506.9992 3.7124126e-07 -3.3373724e-07 -1.8889969e-07 1.6363607e-06 -506.9992 0 1795500 -506.9992 -506.9992 1.2866015e-09 -5.9083838e-10 9.5444149e-10 3.4962013e-09 -506.9992 0 1795503 -506.9992 -506.9992 -1.9768278e-09 -2.0679346e-09 -1.6688473e-09 -2.1937014e-09 -506.9992 0 Loop time of 1.72461 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -506.998997448 -506.999201012 -506.999201012 Force two-norm initial, final = 0.170171 3.65102e-12 Force max component initial, final = 0.121253 1.73535e-12 Final line search alpha, max atom move = 1 1.73535e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5465 | 1.5465 | 1.5465 | 0.0 | 89.67 Neigh | 0.030498 | 0.030498 | 0.030498 | 0.0 | 1.77 Comm | 0.035208 | 0.035208 | 0.035208 | 0.0 | 2.04 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.05 Other | | 0.1113 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37282 ave 37282 max 37282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37282 Ave neighs/atom = 321.397 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795503 -506.99181 -506.99181 -3.8772716 -0.90665954 -58.181957 47.456801 -506.99181 0 1795600 -506.99184 -506.99184 2.0718233 -1.2472271 3.9969486 3.4657485 -506.99184 0 1795700 -506.99184 -506.99184 0.46998757 0.88300228 1.0639854 -0.53702496 -506.99184 0 1795800 -506.99184 -506.99184 -0.067144204 0.52377662 -0.73191104 0.0067018166 -506.99184 0 1795900 -506.99184 -506.99184 0.026422339 0.036510392 0.014412461 0.028344165 -506.99184 0 1796000 -506.99184 -506.99184 -0.0057133946 -0.0046303275 -0.0029304669 -0.0095793893 -506.99184 0 1796100 -506.99184 -506.99184 0.00020826643 0.00013786111 -0.0004845667 0.00097150486 -506.99184 0 1796200 -506.99184 -506.99184 -7.9965761e-06 -1.8138231e-05 9.3611644e-06 -1.5212662e-05 -506.99184 0 1796300 -506.99184 -506.99184 -1.4105926e-08 -2.2804437e-08 -2.3076245e-08 3.5629029e-09 -506.99184 0 1796400 -506.99184 -506.99184 -1.3555093e-09 1.0620232e-09 -4.2442852e-09 -8.8426588e-10 -506.99184 0 1796483 -506.99184 -506.99184 -1.2403115e-09 -2.2231937e-09 4.5642183e-09 -6.0619592e-09 -506.99184 0 Loop time of 2.37204 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -506.991814008 -506.991837078 -506.991837078 Force two-norm initial, final = 0.0631741 6.51281e-12 Force max component initial, final = 0.046029 4.79575e-12 Final line search alpha, max atom move = 1 4.79575e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1605 | 2.1605 | 2.1605 | 0.0 | 91.08 Neigh | 0.0075588 | 0.0075588 | 0.0075588 | 0.0 | 0.32 Comm | 0.047088 | 0.047088 | 0.047088 | 0.0 | 1.99 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.05 Other | | 0.1554 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 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 : 1796483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796483 -507.0009 -507.0009 2.2301243 106.05142 -37.096753 -62.264296 -507.0009 0 1796500 -507.00093 -507.00093 -11.429592 16.966592 -25.409042 -25.846326 -507.00093 0 1796600 -507.00094 -507.00094 -0.20572851 -0.49692917 -0.54536073 0.42510437 -507.00094 0 1796700 -507.00094 -507.00094 0.36816207 0.10736774 0.42110674 0.57601172 -507.00094 0 1796764 -507.00094 -507.00094 -0.071885164 -0.0013181911 -0.21249462 -0.0018426861 -507.00094 0 Loop time of 0.664078 on 1 procs for 281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.000901565 -507.000937464 -507.000937464 Force two-norm initial, final = 0.104698 0.000170836 Force max component initial, final = 0.0839018 0.000168114 Final line search alpha, max atom move = 1 0.000168114 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6003 | 0.6003 | 0.6003 | 0.0 | 90.40 Neigh | 0.0073512 | 0.0073512 | 0.0073512 | 0.0 | 1.11 Comm | 0.013398 | 0.013398 | 0.013398 | 0.0 | 2.02 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.05 Other | | 0.04261 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37298 ave 37298 max 37298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37298 Ave neighs/atom = 321.534 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 : 1796764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796764 -507.02836 -507.02836 -4.8202785 195.56991 -16.761278 -193.26947 -507.02836 0 1796800 -507.02861 -507.02861 7.1544616 10.533755 -0.45310508 11.382735 -507.02861 0 1796900 -507.02862 -507.02862 -1.0875309 0.77425619 -0.85442334 -3.1824257 -507.02862 0 1797000 -507.02863 -507.02863 -0.98472864 -0.54013678 -1.1091181 -1.304931 -507.02863 0 1797100 -507.02863 -507.02863 -0.0044808489 -0.0080778753 -0.016025599 0.010660928 -507.02863 0 1797200 -507.02863 -507.02863 -0.00055580181 -0.00063719005 -0.00063981104 -0.00039040433 -507.02863 0 1797300 -507.02863 -507.02863 8.6148484e-08 1.0274651e-07 1.6679263e-08 1.3901968e-07 -507.02863 0 1797382 -507.02863 -507.02863 -1.6036303e-08 -1.7393475e-08 -9.9896833e-09 -2.0725751e-08 -507.02863 0 Loop time of 1.49225 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.028362626 -507.028627024 -507.028627024 Force two-norm initial, final = 0.228002 2.70506e-11 Force max component initial, final = 0.154718 1.63963e-11 Final line search alpha, max atom move = 1 1.63963e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.337 | 1.337 | 1.337 | 0.0 | 89.59 Neigh | 0.026315 | 0.026315 | 0.026315 | 0.0 | 1.76 Comm | 0.031048 | 0.031048 | 0.031048 | 0.0 | 2.08 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.06 Other | | 0.09696 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 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 : 1797382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797382 -507.07657 -507.07657 6.4198541 339.01732 2.33123 -322.08899 -507.07657 0 1797400 -507.07715 -507.07715 39.612067 -24.487372 -38.820251 182.14382 -507.07715 0 1797500 -507.07725 -507.07725 2.9608962 3.9235537 4.4300358 0.52909906 -507.07725 0 1797600 -507.07725 -507.07725 0.83349102 1.9846949 1.1965857 -0.68080746 -507.07725 0 1797700 -507.07725 -507.07725 0.33059468 -0.10412515 0.90871729 0.1871919 -507.07725 0 1797800 -507.07725 -507.07725 -0.38022749 -0.64807999 -0.40936055 -0.083241926 -507.07725 0 1797900 -507.07725 -507.07725 0.0044629189 0.0062538066 0.004662451 0.002472499 -507.07725 0 1798000 -507.07725 -507.07725 2.1295256e-07 -2.697472e-06 2.5769344e-06 7.5939525e-07 -507.07725 0 1798099 -507.07725 -507.07725 -5.7301574e-10 2.3182836e-09 -1.8946131e-09 -2.1427177e-09 -507.07725 0 Loop time of 1.74994 on 1 procs for 717 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.076573424 -507.077252428 -507.077252428 Force two-norm initial, final = 0.384932 6.46424e-12 Force max component initial, final = 0.268173 1.83339e-12 Final line search alpha, max atom move = 1 1.83339e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5614 | 1.5614 | 1.5614 | 0.0 | 89.22 Neigh | 0.037985 | 0.037985 | 0.037985 | 0.0 | 2.17 Comm | 0.036571 | 0.036571 | 0.036571 | 0.0 | 2.09 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.05 Other | | 0.1129 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1798099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798099 -507.14597 -507.14597 17.887788 489.27779 15.361129 -450.97556 -507.14597 0 1798100 -507.14605 -507.14605 -31.546362 -46.530837 -89.271022 41.162772 -507.14605 0 1798200 -507.14722 -507.14722 3.4985011 2.4541114 15.166278 -7.1248865 -507.14722 0 1798300 -507.14722 -507.14722 -1.0938492 1.6600959 -1.0562031 -3.8854403 -507.14722 0 1798400 -507.14723 -507.14723 -0.047916063 -0.0045815833 -0.10844571 -0.0307209 -507.14723 0 1798500 -507.14723 -507.14723 0.0021641757 0.0031694773 0.003135646 0.00018740367 -507.14723 0 1798584 -507.14723 -507.14723 1.0127504e-06 1.2163164e-06 8.4524226e-07 9.7669247e-07 -507.14723 0 Loop time of 1.2122 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.145966259 -507.147226361 -507.147226361 Force two-norm initial, final = 0.54596 1.88407e-09 Force max component initial, final = 0.386973 9.61681e-10 Final line search alpha, max atom move = 1 9.61681e-10 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.041 | 1.041 | 1.041 | 0.0 | 85.88 Neigh | 0.068938 | 0.068938 | 0.068938 | 0.0 | 5.69 Comm | 0.026783 | 0.026783 | 0.026783 | 0.0 | 2.21 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.05 Other | | 0.07473 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 1798584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798584 -507.23537 -507.23537 17.210859 598.78608 32.175784 -579.32929 -507.23537 0 1798600 -507.23709 -507.23709 79.867647 167.18526 -126.95363 199.37131 -507.23709 0 1798700 -507.23736 -507.23736 -31.110888 -31.26309 2.4021178 -64.471692 -507.23736 0 1798800 -507.23738 -507.23738 0.78063457 1.1307605 0.87813975 0.33300341 -507.23738 0 1798900 -507.23738 -507.23738 -0.016019379 -0.47840772 -0.51616138 0.94651096 -507.23738 0 1799000 -507.23738 -507.23738 -0.019367968 0.20310251 -0.21125208 -0.049954334 -507.23738 0 1799100 -507.23738 -507.23738 0.00068334712 0.001941862 0.0075389355 -0.0074307562 -507.23738 0 1799200 -507.23738 -507.23738 -5.1929465e-06 0.00015211032 -0.0011490935 0.00098140437 -507.23738 0 1799300 -507.23738 -507.23738 -2.4261088e-06 -1.0149447e-05 5.1478306e-06 -2.2767095e-06 -507.23738 0 1799335 -507.23738 -507.23738 2.3044193e-07 -1.471141e-06 -5.1130034e-06 7.2754702e-06 -507.23738 0 Loop time of 1.89936 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.235372162 -507.237376997 -507.237376997 Force two-norm initial, final = 0.684322 7.3115e-09 Force max component initial, final = 0.473493 5.75335e-09 Final line search alpha, max atom move = 1 5.75335e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6512 | 1.6512 | 1.6512 | 0.0 | 86.94 Neigh | 0.085139 | 0.085139 | 0.085139 | 0.0 | 4.48 Comm | 0.041574 | 0.041574 | 0.041574 | 0.0 | 2.19 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.05 Other | | 0.1203 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 Neighbor list builds = 98 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799335 -507.34269 -507.34269 -10.270026 643.58337 49.535797 -723.92925 -507.34269 0 1799400 -507.34562 -507.34562 9.9126058 9.2910981 7.8170162 12.629703 -507.34562 0 1799500 -507.34567 -507.34567 0.39993596 -2.0962709 3.0716275 0.22445132 -507.34567 0 1799600 -507.34568 -507.34568 2.250254 -0.79181754 1.4225947 6.1199848 -507.34568 0 1799700 -507.34568 -507.34568 -0.36006161 -0.4289323 -0.05175819 -0.59949434 -507.34568 0 1799800 -507.34568 -507.34568 0.0022341343 0.043551617 0.029181921 -0.066031135 -507.34568 0 1799900 -507.34568 -507.34568 3.6657158e-05 1.6455184e-06 9.0036138e-05 1.8289818e-05 -507.34568 0 1800000 -507.34568 -507.34568 2.5271082e-05 1.9466919e-06 4.6449031e-05 2.7417524e-05 -507.34568 0 1800100 -507.34568 -507.34568 1.0538912e-07 1.4250285e-07 6.9587424e-08 1.0407708e-07 -507.34568 0 1800200 -507.34568 -507.34568 1.7173495e-08 3.4469737e-09 2.7040277e-08 2.1033236e-08 -507.34568 0 1800300 -507.34568 -507.34568 1.6356912e-10 -5.9309248e-10 -2.1257948e-09 3.2095947e-09 -507.34568 0 1800312 -507.34568 -507.34568 5.5286008e-09 4.9041867e-09 5.6952694e-09 5.9863463e-09 -507.34568 0 Loop time of 2.37374 on 1 procs for 977 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.342691788 -507.345675638 -507.345675638 Force two-norm initial, final = 0.798705 7.8099e-12 Force max component initial, final = 0.572324 4.73297e-12 Final line search alpha, max atom move = 1 4.73297e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1089 | 2.1089 | 2.1089 | 0.0 | 88.84 Neigh | 0.060743 | 0.060743 | 0.060743 | 0.0 | 2.56 Comm | 0.049883 | 0.049883 | 0.049883 | 0.0 | 2.10 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.05 Other | | 0.1527 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 1800312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800312 -507.46574 -507.46574 -82.431289 612.65189 64.195101 -924.14085 -507.46574 0 1800400 -507.47006 -507.47006 -30.104181 6.4685708 -75.935125 -20.845989 -507.47006 0 1800500 -507.47015 -507.47015 6.0704081 5.3062997 7.111133 5.7937916 -507.47015 0 1800600 -507.47015 -507.47015 0.25550634 1.5836087 1.5756781 -2.3927677 -507.47015 0 1800700 -507.47016 -507.47016 1.9695498 1.5848935 3.184989 1.138767 -507.47016 0 1800800 -507.47016 -507.47016 0.01921338 0.018391359 0.022484622 0.016764159 -507.47016 0 1800900 -507.47016 -507.47016 0.006600719 0.0024931084 0.011280361 0.0060286879 -507.47016 0 1801000 -507.47016 -507.47016 0.00033286185 0.0014005045 -0.002457068 0.0020551491 -507.47016 0 1801100 -507.47016 -507.47016 -7.1442437e-09 -2.0684547e-07 1.8105849e-07 4.3542471e-09 -507.47016 0 1801170 -507.47016 -507.47016 -3.1362858e-09 -1.7838121e-09 -1.6866562e-09 -5.938389e-09 -507.47016 0 Loop time of 2.11079 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 = -507.465741219 -507.470156025 -507.470156025 Force two-norm initial, final = 0.917535 1.10278e-11 Force max component initial, final = 0.73042 4.69392e-12 Final line search alpha, max atom move = 1 4.69392e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8383 | 1.8383 | 1.8383 | 0.0 | 87.09 Neigh | 0.091281 | 0.091281 | 0.091281 | 0.0 | 4.32 Comm | 0.046011 | 0.046011 | 0.046011 | 0.0 | 2.18 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.05 Other | | 0.1338 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 1801170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801170 -507.60344 -507.60344 -188.66393 527.75847 76.116001 -1169.8663 -507.60344 0 1801200 -507.60912 -507.60912 39.236481 -104.75751 37.883818 184.58313 -507.60912 0 1801300 -507.6097 -507.6097 1.5483525 -7.0272182 4.4291701 7.2431055 -507.6097 0 1801400 -507.6097 -507.6097 -1.6314145 -2.748678 -0.88793317 -1.2576325 -507.6097 0 1801500 -507.6097 -507.6097 -0.41996882 -0.48614415 0.041553227 -0.81531552 -507.6097 0 1801600 -507.6097 -507.6097 -0.088945154 -0.11710078 -0.1313133 -0.018421377 -507.6097 0 1801700 -507.6097 -507.6097 -0.053763445 -0.045502622 -0.058691654 -0.057096059 -507.6097 0 1801800 -507.6097 -507.6097 -0.0023051669 -0.0012945455 -0.0027168487 -0.0029041065 -507.6097 0 1801900 -507.6097 -507.6097 8.4717403e-05 9.0031103e-05 9.4134723e-05 6.9986383e-05 -507.6097 0 1802000 -507.6097 -507.6097 -9.7416076e-08 -9.215662e-08 -5.7980685e-08 -1.4211092e-07 -507.6097 0 1802100 -507.6097 -507.6097 4.1796907e-09 1.2106068e-08 5.3630702e-09 -4.9300664e-09 -507.6097 0 1802135 -507.6097 -507.6097 -1.529334e-09 -6.9108113e-09 3.7042125e-09 -1.3814031e-09 -507.6097 0 Loop time of 2.368 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.603435971 -507.609699708 -507.609699708 Force two-norm initial, final = 1.06256 7.59725e-12 Force max component initial, final = 0.924342 5.45733e-12 Final line search alpha, max atom move = 1 5.45733e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0875 | 2.0875 | 2.0875 | 0.0 | 88.15 Neigh | 0.076682 | 0.076682 | 0.076682 | 0.0 | 3.24 Comm | 0.050395 | 0.050395 | 0.050395 | 0.0 | 2.13 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.06 Other | | 0.1519 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 1802135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802135 -507.75565 -507.75565 -297.23454 407.36792 71.503375 -1370.5749 -507.75565 0 1802200 -507.76326 -507.76326 88.960456 -33.377593 117.88567 182.37329 -507.76326 0 1802300 -507.76355 -507.76355 2.3824092 -4.4487362 7.541811 4.0541529 -507.76355 0 1802400 -507.76355 -507.76355 -2.0195641 0.38091769 -2.8069795 -3.6326304 -507.76355 0 1802500 -507.76355 -507.76355 0.8705472 0.98798599 1.1003173 0.52333834 -507.76355 0 1802600 -507.76355 -507.76355 0.056591055 -0.049852047 -0.067147464 0.28677268 -507.76355 0 1802700 -507.76355 -507.76355 0.41700162 0.59450058 0.55799627 0.098508005 -507.76355 0 1802800 -507.76355 -507.76355 0.10688944 0.090189305 0.2226601 0.0078189133 -507.76355 0 1802856 -507.76355 -507.76355 -0.029336553 -0.025322304 -0.033925758 -0.028761597 -507.76355 0 Loop time of 1.77817 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.755649523 -507.763552991 -507.763552991 Force two-norm initial, final = 1.18397 4.09125e-05 Force max component initial, final = 1.08251 2.67851e-05 Final line search alpha, max atom move = 1 2.67851e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5708 | 1.5708 | 1.5708 | 0.0 | 88.34 Neigh | 0.054073 | 0.054073 | 0.054073 | 0.0 | 3.04 Comm | 0.037807 | 0.037807 | 0.037807 | 0.0 | 2.13 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.05 Other | | 0.1144 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802856 -507.92106 -507.92106 -373.47689 251.36036 59.304436 -1431.0955 -507.92106 0 1802900 -507.92833 -507.92833 36.618897 30.094282 41.61931 38.143099 -507.92833 0 1803000 -507.92873 -507.92873 11.03473 16.187971 11.541397 5.3748226 -507.92873 0 1803100 -507.92874 -507.92874 -0.1073101 -0.92552847 -1.0024737 1.6060719 -507.92874 0 1803200 -507.92874 -507.92874 1.1273411 1.2948471 0.64032794 1.4468482 -507.92874 0 1803300 -507.92874 -507.92874 -0.0048509138 -0.028850708 0.0050928438 0.0092051228 -507.92874 0 1803400 -507.92874 -507.92874 2.558071e-05 -0.0020533027 -0.00022892888 0.0023589737 -507.92874 0 1803500 -507.92874 -507.92874 8.4441185e-05 5.0935721e-05 9.235831e-05 0.00011002952 -507.92874 0 1803553 -507.92874 -507.92874 -1.3134279e-05 -1.6129168e-05 -4.5435046e-06 -1.8730164e-05 -507.92874 0 Loop time of 1.72627 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.921061114 -507.92874104 -507.92874104 Force two-norm initial, final = 1.20434 2.02523e-08 Force max component initial, final = 1.12983 1.47892e-08 Final line search alpha, max atom move = 1 1.47892e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4994 | 1.4994 | 1.4994 | 0.0 | 86.86 Neigh | 0.079062 | 0.079062 | 0.079062 | 0.0 | 4.58 Comm | 0.037915 | 0.037915 | 0.037915 | 0.0 | 2.20 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.05 Other | | 0.1088 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803553 -508.08807 -508.08807 -286.24736 168.93914 158.98234 -1186.6636 -508.08807 0 1803600 -508.09223 -508.09223 -88.24363 -20.015071 -83.457196 -161.25862 -508.09223 0 1803700 -508.09246 -508.09246 -0.57347026 -0.65701931 0.11264365 -1.1760351 -508.09246 0 1803800 -508.09246 -508.09246 -0.24234472 -3.5645633 0.60994973 2.2275794 -508.09246 0 1803900 -508.09246 -508.09246 -1.2224482 -1.5290816 -2.1494552 0.011192108 -508.09246 0 1804000 -508.09246 -508.09246 -0.0059856309 0.1028299 0.066753013 -0.1875398 -508.09246 0 1804100 -508.09246 -508.09246 0.0022705915 0.0073116021 0.0029867603 -0.003486588 -508.09246 0 1804200 -508.09246 -508.09246 3.0039212e-05 1.6372084e-05 0.00011474501 -4.0999454e-05 -508.09246 0 1804300 -508.09246 -508.09246 1.8191221e-07 8.6521606e-06 -8.282086e-06 1.7566202e-07 -508.09246 0 1804400 -508.09246 -508.09246 -6.3611349e-09 -4.1662433e-09 -3.1412259e-09 -1.1775935e-08 -508.09246 0 1804449 -508.09246 -508.09246 -8.9851181e-09 -1.0965048e-08 -8.8164668e-09 -7.1738395e-09 -508.09246 0 Loop time of 2.23359 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.088068934 -508.092462303 -508.092462303 Force two-norm initial, final = 0.998497 1.38756e-11 Force max component initial, final = 0.936509 8.65091e-12 Final line search alpha, max atom move = 1 8.65091e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9468 | 1.9468 | 1.9468 | 0.0 | 87.16 Neigh | 0.094298 | 0.094298 | 0.094298 | 0.0 | 4.22 Comm | 0.048934 | 0.048934 | 0.048934 | 0.0 | 2.19 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.05 Other | | 0.1421 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 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 : 1804449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804449 -508.23663 -508.23663 -221.68976 8.6476451 281.79276 -955.50968 -508.23663 0 1804500 -508.23893 -508.23893 -61.731824 -45.933455 -76.003919 -63.258098 -508.23893 0 1804600 -508.239 -508.239 0.27684046 1.0565477 0.37460814 -0.6006345 -508.239 0 1804700 -508.239 -508.239 0.077827818 0.013373448 0.1123682 0.1077418 -508.239 0 1804800 -508.239 -508.239 -0.05989995 -0.037214425 -0.083459294 -0.059026129 -508.239 0 1804900 -508.239 -508.239 8.7776384e-05 8.7557745e-05 9.8915843e-05 7.6855565e-05 -508.239 0 1805000 -508.239 -508.239 9.3319697e-09 -1.9577474e-08 7.1798079e-08 -2.4224695e-08 -508.239 0 1805100 -508.239 -508.239 -1.1675601e-08 -2.6537238e-08 -1.5924186e-08 7.4346201e-09 -508.239 0 1805169 -508.239 -508.239 -4.2544875e-09 -4.5605855e-09 -5.1878625e-09 -3.0150144e-09 -508.239 0 Loop time of 1.73448 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.23662511 -508.23900142 -508.23900142 Force two-norm initial, final = 0.815153 6.18352e-12 Force max component initial, final = 0.753931 4.09227e-12 Final line search alpha, max atom move = 1 4.09227e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5532 | 1.5532 | 1.5532 | 0.0 | 89.55 Neigh | 0.0303 | 0.0303 | 0.0303 | 0.0 | 1.75 Comm | 0.036062 | 0.036062 | 0.036062 | 0.0 | 2.08 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.05 Other | | 0.1138 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37254 ave 37254 max 37254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37254 Ave neighs/atom = 321.155 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805169 -508.3583 -508.3583 -266.48209 -280.44274 343.72063 -862.72414 -508.3583 0 1805200 -508.35995 -508.35995 17.811937 25.240236 11.805454 16.390121 -508.35995 0 1805300 -508.36009 -508.36009 0.94334082 1.1827769 0.74110286 0.9061427 -508.36009 0 1805400 -508.36009 -508.36009 0.048038911 -0.52390151 0.65222557 0.015792674 -508.36009 0 1805500 -508.36009 -508.36009 -0.0046941418 0.16870027 -0.13064917 -0.052133524 -508.36009 0 1805600 -508.36009 -508.36009 0.0032359223 0.0078025407 -0.012715105 0.014620332 -508.36009 0 1805665 -508.36009 -508.36009 -0.00031674942 -0.0018183244 0.0047827184 -0.0039146422 -508.36009 0 Loop time of 1.20129 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.358303294 -508.360085486 -508.360085486 Force two-norm initial, final = 0.785677 5.59582e-06 Force max component initial, final = 0.680632 3.77188e-06 Final line search alpha, max atom move = 1 3.77188e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0657 | 1.0657 | 1.0657 | 0.0 | 88.72 Neigh | 0.030555 | 0.030555 | 0.030555 | 0.0 | 2.54 Comm | 0.025498 | 0.025498 | 0.025498 | 0.0 | 2.12 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.06 Other | | 0.07868 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805665 -508.45069 -508.45069 -301.05174 -525.67144 376.79585 -754.27962 -508.45069 0 1805700 -508.45201 -508.45201 18.042814 99.794119 14.415751 -60.081428 -508.45201 0 1805800 -508.4521 -508.4521 6.3778495 1.7616278 -1.6865155 19.058436 -508.4521 0 1805900 -508.4521 -508.4521 1.9639399 1.2783137 1.7980948 2.8154112 -508.4521 0 1806000 -508.4521 -508.4521 0.96367172 0.81699652 0.53422788 1.5397908 -508.4521 0 1806100 -508.4521 -508.4521 -0.0041401527 -0.0056534708 -0.0043640496 -0.0024029376 -508.4521 0 1806200 -508.4521 -508.4521 -0.00019200258 -0.00020935437 -0.00022685786 -0.0001397955 -508.4521 0 1806300 -508.4521 -508.4521 -1.84294e-06 -1.9619638e-06 -3.1058907e-06 -4.6096559e-07 -508.4521 0 1806399 -508.4521 -508.4521 3.0503628e-08 2.5087567e-08 3.0911146e-08 3.5512172e-08 -508.4521 0 Loop time of 1.80934 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 = -508.450692282 -508.452103027 -508.452103027 Force two-norm initial, final = 0.797832 4.53983e-11 Force max component initial, final = 0.594989 2.80142e-11 Final line search alpha, max atom move = 1 2.80142e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5823 | 1.5823 | 1.5823 | 0.0 | 87.45 Neigh | 0.071626 | 0.071626 | 0.071626 | 0.0 | 3.96 Comm | 0.039251 | 0.039251 | 0.039251 | 0.0 | 2.17 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.05 Other | | 0.1151 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 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 : 1806399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806399 -508.51149 -508.51149 -251.94981 -630.60885 413.92066 -539.16123 -508.51149 0 1806400 -508.51162 -508.51162 233.81169 99.551071 403.59988 198.28413 -508.51162 0 1806500 -508.51231 -508.51231 4.3156193 6.1144716 15.099757 -8.2673705 -508.51231 0 1806600 -508.51232 -508.51232 -1.6990311 -1.1418908 -1.6382393 -2.3169632 -508.51232 0 1806700 -508.51232 -508.51232 0.019301925 -0.1703586 -0.42388819 0.65215256 -508.51232 0 1806800 -508.51232 -508.51232 0.029858028 -0.040571615 0.076416448 0.053729251 -508.51232 0 1806900 -508.51232 -508.51232 3.48311e-05 0.00078475582 -0.00090029699 0.00022003447 -508.51232 0 1806921 -508.51232 -508.51232 -1.4194674e-05 -0.00013648368 0.00036716753 -0.00027326787 -508.51232 0 Loop time of 1.34823 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.511491444 -508.512317373 -508.512317373 Force two-norm initial, final = 0.738983 3.90694e-07 Force max component initial, final = 0.497351 2.89459e-07 Final line search alpha, max atom move = 1 2.89459e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1369 | 1.1369 | 1.1369 | 0.0 | 84.32 Neigh | 0.095264 | 0.095264 | 0.095264 | 0.0 | 7.07 Comm | 0.031366 | 0.031366 | 0.031366 | 0.0 | 2.33 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.05 Other | | 0.08391 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37186 ave 37186 max 37186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37186 Ave neighs/atom = 320.569 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 : 1806921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806921 -508.53846 -508.53846 -119.53412 -591.53553 466.65602 -233.72284 -508.53846 0 1807000 -508.53873 -508.53873 -1.4404929 -6.4140474 4.9825215 -2.8899527 -508.53873 0 1807100 -508.53874 -508.53874 -0.51234818 -0.23556026 -0.14087827 -1.160606 -508.53874 0 1807200 -508.53874 -508.53874 -0.77948709 0.41705894 -2.7366196 -0.018900628 -508.53874 0 1807300 -508.53874 -508.53874 0.15658732 0.2127995 -0.17502633 0.43198878 -508.53874 0 1807400 -508.53874 -508.53874 0.072757385 0.10586695 0.24062368 -0.12821848 -508.53874 0 1807500 -508.53874 -508.53874 0.012868317 0.024086244 -0.010837216 0.025355923 -508.53874 0 1807600 -508.53874 -508.53874 0.0030847288 0.0023444074 0.0035065055 0.0034032736 -508.53874 0 1807700 -508.53874 -508.53874 -8.3294004e-08 -2.5513688e-06 4.60175e-06 -2.3002632e-06 -508.53874 0 1807800 -508.53874 -508.53874 4.0050866e-08 1.922446e-08 3.2334978e-08 6.8593161e-08 -508.53874 0 1807820 -508.53874 -508.53874 2.1627094e-08 2.5369973e-08 8.9341711e-09 3.0577138e-08 -508.53874 0 Loop time of 2.13319 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.538462177 -508.538735804 -508.538735804 Force two-norm initial, final = 0.624006 3.2753e-11 Force max component initial, final = 0.466469 2.41123e-11 Final line search alpha, max atom move = 1 2.41123e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9218 | 1.9218 | 1.9218 | 0.0 | 90.09 Neigh | 0.026567 | 0.026567 | 0.026567 | 0.0 | 1.25 Comm | 0.043777 | 0.043777 | 0.043777 | 0.0 | 2.05 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.05 Other | | 0.1396 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37394 ave 37394 max 37394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37394 Ave neighs/atom = 322.362 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 : 1807820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807820 -508.53148 -508.53148 32.38202 -495.35654 527.80647 64.696129 -508.53148 0 1807900 -508.53162 -508.53162 -0.22109178 0.62718448 -0.35396084 -0.93649899 -508.53162 0 1808000 -508.53162 -508.53162 0.18009543 0.74508349 0.0070321923 -0.21182937 -508.53162 0 1808100 -508.53162 -508.53162 0.14883978 0.41283993 0.17430709 -0.14062769 -508.53162 0 1808200 -508.53162 -508.53162 -0.074057215 -0.054525295 -0.09149282 -0.07615353 -508.53162 0 1808263 -508.53162 -508.53162 -0.010161448 -0.0059728934 -0.015462424 -0.0090490272 -508.53162 0 Loop time of 1.06758 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.531481476 -508.531616343 -508.531616343 Force two-norm initial, final = 0.573404 1.55188e-05 Force max component initial, final = 0.416186 1.21895e-05 Final line search alpha, max atom move = 1 1.21895e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96427 | 0.96427 | 0.96427 | 0.0 | 90.32 Neigh | 0.010985 | 0.010985 | 0.010985 | 0.0 | 1.03 Comm | 0.021865 | 0.021865 | 0.021865 | 0.0 | 2.05 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.05 Other | | 0.06979 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808263 -508.53725 -508.53725 -28.5606 -10.18299 -17.707595 -57.791215 -508.53725 0 1808300 -508.53726 -508.53726 0.31577625 -1.0486467 1.9635301 0.03244535 -508.53726 0 1808400 -508.53726 -508.53726 0.01691074 0.40811021 -0.51968458 0.16230659 -508.53726 0 1808500 -508.53726 -508.53726 -0.43644193 -0.50343409 -0.48350323 -0.32238847 -508.53726 0 1808600 -508.53726 -508.53726 0.026807589 0.025261532 -0.040643779 0.095805015 -508.53726 0 1808700 -508.53726 -508.53726 -0.00098938501 -0.00093153466 -0.0011447009 -0.00089191943 -508.53726 0 1808800 -508.53726 -508.53726 -4.3642085e-06 -6.3087501e-06 -2.2519899e-06 -4.5318855e-06 -508.53726 0 1808900 -508.53726 -508.53726 -1.0568421e-08 -7.742514e-09 -1.3627987e-08 -1.0334763e-08 -508.53726 0 1808930 -508.53726 -508.53726 -1.3003231e-08 -1.3770232e-08 -1.2855316e-08 -1.2384144e-08 -508.53726 0 Loop time of 1.5892 on 1 procs for 667 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.537253441 -508.537261981 -508.537261981 Force two-norm initial, final = 0.0497307 2.07113e-11 Force max component initial, final = 0.0455704 1.08581e-11 Final line search alpha, max atom move = 1 1.08581e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4438 | 1.4438 | 1.4438 | 0.0 | 90.85 Neigh | 0.0068519 | 0.0068519 | 0.0068519 | 0.0 | 0.43 Comm | 0.032275 | 0.032275 | 0.032275 | 0.0 | 2.03 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.06 Other | | 0.1052 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808930 -508.49899 -508.49899 133.94325 -427.78975 584.22559 245.39391 -508.49899 0 1809000 -508.49921 -508.49921 0.2241264 -3.0434483 1.4383263 2.2775012 -508.49921 0 1809100 -508.49921 -508.49921 -2.7354877 -3.2794046 -1.0420606 -3.8849979 -508.49921 0 1809200 -508.49921 -508.49921 0.40270638 0.44512388 -0.24261035 1.0056056 -508.49921 0 1809300 -508.49921 -508.49921 0.17869178 1.3220266 0.55870008 -1.3446514 -508.49921 0 1809400 -508.49921 -508.49921 0.015101708 0.014609367 0.012975908 0.017719848 -508.49921 0 1809500 -508.49921 -508.49921 0.0002688752 0.00051849347 0.00021437345 7.3758666e-05 -508.49921 0 1809600 -508.49921 -508.49921 1.1567062e-07 5.3434147e-07 -1.63239e-07 -2.4090618e-08 -508.49921 0 1809700 -508.49921 -508.49921 1.6224142e-07 1.8278282e-07 1.9825515e-07 1.0568629e-07 -508.49921 0 1809800 -508.49921 -508.49921 -6.1936599e-09 -1.971044e-08 4.9566287e-09 -3.8271689e-09 -508.49921 0 1809836 -508.49921 -508.49921 -3.9495685e-09 -4.4326331e-09 -4.2774866e-09 -3.1385858e-09 -508.49921 0 Loop time of 2.17088 on 1 procs for 906 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.498985123 -508.499213908 -508.499213908 Force two-norm initial, final = 0.604357 5.81583e-12 Force max component initial, final = 0.460675 3.49637e-12 Final line search alpha, max atom move = 1 3.49637e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.97 | 1.97 | 1.97 | 0.0 | 90.75 Neigh | 0.013733 | 0.013733 | 0.013733 | 0.0 | 0.63 Comm | 0.043257 | 0.043257 | 0.043257 | 0.0 | 1.99 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.05 Other | | 0.1425 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 1809836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809836 -508.43344 -508.43344 183.77291 -400.91263 622.56452 329.66686 -508.43344 0 1809900 -508.43373 -508.43373 6.6158919 16.774183 14.840815 -11.767322 -508.43373 0 1810000 -508.43374 -508.43374 -1.1683621 -0.28507697 -1.6423323 -1.5776769 -508.43374 0 1810100 -508.43374 -508.43374 -0.53387055 -0.57056665 -0.072239384 -0.95880561 -508.43374 0 1810200 -508.43374 -508.43374 0.00091264664 0.0026781748 0.0027670156 -0.0027072505 -508.43374 0 1810300 -508.43374 -508.43374 9.0680658e-07 -3.3339787e-05 -1.0232925e-05 4.6293132e-05 -508.43374 0 1810400 -508.43374 -508.43374 4.4913778e-09 2.9689272e-09 1.4738991e-09 9.031307e-09 -508.43374 0 1810500 -508.43374 -508.43374 3.1747842e-09 3.745377e-09 4.6835798e-09 1.0953959e-09 -508.43374 0 1810539 -508.43374 -508.43374 -1.0206684e-08 -4.8862561e-09 -1.0796053e-08 -1.4937743e-08 -508.43374 0 Loop time of 1.70188 on 1 procs for 703 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.433436593 -508.43373632 -508.43373632 Force two-norm initial, final = 0.641224 1.54818e-11 Force max component initial, final = 0.490943 1.17798e-11 Final line search alpha, max atom move = 1 1.17798e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5247 | 1.5247 | 1.5247 | 0.0 | 89.59 Neigh | 0.029727 | 0.029727 | 0.029727 | 0.0 | 1.75 Comm | 0.035424 | 0.035424 | 0.035424 | 0.0 | 2.08 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.06 Other | | 0.1109 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810539 -508.34723 -508.34723 228.76065 -341.80021 623.1201 404.96206 -508.34723 0 1810600 -508.34762 -508.34762 -13.718634 -18.995854 -7.3536613 -14.806386 -508.34762 0 1810700 -508.34764 -508.34764 0.3539434 0.5660615 2.4147675 -1.9189988 -508.34764 0 1810800 -508.34764 -508.34764 0.70903815 0.32536784 -0.66398362 2.4657302 -508.34764 0 1810900 -508.34764 -508.34764 -0.81723644 -1.130351 -0.10737105 -1.2139872 -508.34764 0 1811000 -508.34764 -508.34764 0.00053053231 0.00032686527 -0.00095774604 0.0022224777 -508.34764 0 1811100 -508.34764 -508.34764 0.00014796604 0.00017474142 0.00015061896 0.00011853773 -508.34764 0 1811200 -508.34764 -508.34764 -3.5448598e-07 -7.6127259e-07 1.4776651e-06 -1.7798505e-06 -508.34764 0 1811300 -508.34764 -508.34764 -1.8599919e-09 -1.3685417e-08 -1.530403e-08 2.3409472e-08 -508.34764 0 1811400 -508.34764 -508.34764 2.7750495e-09 -5.1575017e-09 3.744607e-09 9.7380433e-09 -508.34764 0 1811410 -508.34764 -508.34764 -3.2708166e-09 -1.7028242e-09 -4.8788487e-09 -3.2307768e-09 -508.34764 0 Loop time of 2.10875 on 1 procs for 871 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.347225477 -508.347636159 -508.347636159 Force two-norm initial, final = 0.648524 5.51578e-12 Force max component initial, final = 0.491432 3.84733e-12 Final line search alpha, max atom move = 1 3.84733e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8943 | 1.8943 | 1.8943 | 0.0 | 89.83 Neigh | 0.032074 | 0.032074 | 0.032074 | 0.0 | 1.52 Comm | 0.043135 | 0.043135 | 0.043135 | 0.0 | 2.05 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.06 Other | | 0.1378 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811410 -508.25318 -508.25318 334.57425 -142.96228 571.57665 575.10838 -508.25318 0 1811500 -508.25412 -508.25412 0.36206077 -0.47941653 1.5191865 0.046412279 -508.25412 0 1811600 -508.25412 -508.25412 -0.58869124 -2.887595 -1.4665067 2.588028 -508.25412 0 1811700 -508.25412 -508.25412 0.19229898 0.29634636 0.04892651 0.23162408 -508.25412 0 1811800 -508.25412 -508.25412 0.090405371 0.30960182 -0.050458697 0.012072989 -508.25412 0 1811900 -508.25412 -508.25412 0.00083647296 -0.004952749 0.0042307457 0.0032314221 -508.25412 0 1812000 -508.25412 -508.25412 4.5588333e-05 4.9192395e-05 0.00035719507 -0.00026962247 -508.25412 0 1812100 -508.25412 -508.25412 8.8277723e-07 2.0111296e-07 2.2237068e-06 2.235119e-07 -508.25412 0 1812200 -508.25412 -508.25412 -7.2305642e-08 -2.9295907e-08 -9.1132176e-08 -9.6488844e-08 -508.25412 0 1812231 -508.25412 -508.25412 3.3135905e-10 2.8336373e-10 4.0136325e-09 -3.3029191e-09 -508.25412 0 Loop time of 1.99923 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.253183602 -508.254120629 -508.254120629 Force two-norm initial, final = 0.659753 6.63242e-12 Force max component initial, final = 0.453628 3.16598e-12 Final line search alpha, max atom move = 1 3.16598e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7923 | 1.7923 | 1.7923 | 0.0 | 89.65 Neigh | 0.034188 | 0.034188 | 0.034188 | 0.0 | 1.71 Comm | 0.041361 | 0.041361 | 0.041361 | 0.0 | 2.07 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.05 Other | | 0.1301 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127 ave 6127 max 6127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812231 -508.17002 -508.17002 416.16235 88.778065 466.34673 693.36226 -508.17002 0 1812300 -508.17159 -508.17159 -11.83308 9.8473151 33.039659 -78.386214 -508.17159 0 1812400 -508.17161 -508.17161 -0.47049403 -0.93270623 0.28656964 -0.76534552 -508.17161 0 1812500 -508.17161 -508.17161 -0.30823818 -0.28631766 -0.12244483 -0.51595204 -508.17161 0 1812600 -508.17161 -508.17161 -0.027240055 -0.12730032 0.034087881 0.011492272 -508.17161 0 1812700 -508.17161 -508.17161 -0.0036133111 -0.0059040536 -0.0035256739 -0.0014102058 -508.17161 0 1812800 -508.17161 -508.17161 -1.5161989e-06 1.8290114e-06 -3.6691692e-06 -2.7084391e-06 -508.17161 0 1812900 -508.17161 -508.17161 -8.1033115e-09 -1.030079e-08 -9.1812323e-09 -4.8279126e-09 -508.17161 0 1812909 -508.17161 -508.17161 -7.6377689e-08 -1.909387e-08 -1.3870054e-07 -7.1338661e-08 -508.17161 0 Loop time of 1.68051 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.170018048 -508.171613716 -508.171613716 Force two-norm initial, final = 0.681129 1.24187e-10 Force max component initial, final = 0.547025 1.09451e-10 Final line search alpha, max atom move = 1 1.09451e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4959 | 1.4959 | 1.4959 | 0.0 | 89.01 Neigh | 0.039178 | 0.039178 | 0.039178 | 0.0 | 2.33 Comm | 0.035063 | 0.035063 | 0.035063 | 0.0 | 2.09 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.05 Other | | 0.1093 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 1812909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812909 -508.10881 -508.10881 273.44348 10.331428 314.19487 495.80414 -508.10881 0 1813000 -508.10971 -508.10971 3.7552879 8.3026157 0.47788586 2.4853622 -508.10971 0 1813100 -508.10971 -508.10971 -3.1785358 -2.2504382 -1.5018951 -5.7832741 -508.10971 0 1813200 -508.10971 -508.10971 0.017254319 -1.0119895 -0.27871348 1.3424659 -508.10971 0 1813300 -508.10972 -508.10972 -0.8189239 -1.2503675 -0.73393635 -0.47246786 -508.10972 0 1813400 -508.10972 -508.10972 -0.011889932 -0.021871158 0.015840135 -0.029638772 -508.10972 0 1813500 -508.10972 -508.10972 -0.036799878 0.0077570057 -0.10373589 -0.01442075 -508.10972 0 1813600 -508.10972 -508.10972 -0.013791956 -0.033481105 -0.0071379361 -0.00075682805 -508.10972 0 1813700 -508.10972 -508.10972 -4.2118573e-06 -1.1036159e-05 -8.5362341e-07 -7.4578974e-07 -508.10972 0 1813800 -508.10972 -508.10972 -7.5390665e-08 -1.1775428e-07 -1.5568385e-07 4.7266134e-08 -508.10972 0 1813815 -508.10972 -508.10972 -2.554377e-08 -2.0159073e-08 -2.5680223e-08 -3.0792015e-08 -508.10972 0 Loop time of 2.21503 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.108810648 -508.109715049 -508.109715049 Force two-norm initial, final = 0.477679 4.45809e-11 Force max component initial, final = 0.391281 2.43018e-11 Final line search alpha, max atom move = 1 2.43018e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9801 | 1.9801 | 1.9801 | 0.0 | 89.40 Neigh | 0.044443 | 0.044443 | 0.044443 | 0.0 | 2.01 Comm | 0.045697 | 0.045697 | 0.045697 | 0.0 | 2.06 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.05 Other | | 0.1434 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 47 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813815 -508.06756 -508.06756 78.933428 -144.44861 159.95021 221.29868 -508.06756 0 1813900 -508.06776 -508.06776 0.21764278 3.6694377 -0.072856803 -2.9436525 -508.06776 0 1814000 -508.06777 -508.06777 -0.36506951 -0.46778582 -0.80568234 0.17825963 -508.06777 0 1814100 -508.06777 -508.06777 -0.11326268 0.23585779 0.21091548 -0.7865613 -508.06777 0 1814200 -508.06777 -508.06777 0.091139939 0.088007729 0.098160333 0.087251755 -508.06777 0 1814300 -508.06777 -508.06777 5.7277808e-06 1.3247244e-05 1.8312787e-05 -1.4376689e-05 -508.06777 0 1814400 -508.06777 -508.06777 1.0682966e-06 2.2105103e-06 9.115341e-07 8.2845452e-08 -508.06777 0 1814500 -508.06777 -508.06777 -8.2021771e-09 -1.0170985e-08 -2.2071537e-08 7.6359902e-09 -508.06777 0 1814600 -508.06777 -508.06777 4.3306177e-09 5.0903245e-09 8.6685322e-10 7.0346754e-09 -508.06777 0 1814652 -508.06777 -508.06777 -9.6083355e-10 -6.0262335e-09 4.1931985e-10 2.724413e-09 -508.06777 0 Loop time of 2.06325 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 = -508.067556157 -508.067765815 -508.067765815 Force two-norm initial, final = 0.249777 6.02113e-12 Force max component initial, final = 0.174683 4.75749e-12 Final line search alpha, max atom move = 1 4.75749e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8438 | 1.8438 | 1.8438 | 0.0 | 89.36 Neigh | 0.041971 | 0.041971 | 0.041971 | 0.0 | 2.03 Comm | 0.042771 | 0.042771 | 0.042771 | 0.0 | 2.07 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.05 Other | | 0.1334 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 1814652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814652 -508.04509 -508.04509 -18.288643 -104.27085 36.615101 12.789823 -508.04509 0 1814700 -508.04511 -508.04511 0.018469568 -0.55225009 -0.052791777 0.66045057 -508.04511 0 1814800 -508.04511 -508.04511 0.70269142 1.1045574 0.28200488 0.72151193 -508.04511 0 1814900 -508.04511 -508.04511 -0.11788674 -0.10900972 -0.044044332 -0.20060615 -508.04511 0 1815000 -508.04511 -508.04511 -0.00047668467 0.003014093 -0.001663238 -0.002780909 -508.04511 0 1815100 -508.04511 -508.04511 -6.551505e-05 -0.00013812989 -4.1215953e-05 -1.7199311e-05 -508.04511 0 1815200 -508.04511 -508.04511 -8.1861776e-07 -1.3621206e-06 -4.255252e-07 -6.6820745e-07 -508.04511 0 1815300 -508.04511 -508.04511 1.0074872e-08 7.9823378e-09 2.9983493e-09 1.9243929e-08 -508.04511 0 1815333 -508.04511 -508.04511 1.3273831e-09 2.5071888e-09 1.1617527e-09 3.1320789e-10 -508.04511 0 Loop time of 1.65868 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 = -508.0450929 -508.045106633 -508.045106633 Force two-norm initial, final = 0.0888233 2.97323e-12 Force max component initial, final = 0.0823127 1.97928e-12 Final line search alpha, max atom move = 1 1.97928e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5131 | 1.5131 | 1.5131 | 0.0 | 91.22 Neigh | 0.0018611 | 0.0018611 | 0.0018611 | 0.0 | 0.11 Comm | 0.033118 | 0.033118 | 0.033118 | 0.0 | 2.00 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.05 Other | | 0.1095 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1815333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815333 -508.04251 -508.04251 -90.338187 -37.124997 -81.769651 -152.11991 -508.04251 0 1815400 -508.04268 -508.04268 -10.86291 -10.103289 -12.537391 -9.9480513 -508.04268 0 1815500 -508.04268 -508.04268 -2.2669504 -4.2704049 -1.9476451 -0.58280114 -508.04268 0 1815600 -508.04268 -508.04268 -1.4240649 -2.9636494 -1.7008319 0.3922866 -508.04268 0 1815700 -508.04268 -508.04268 0.29347675 -1.0605303 1.5578951 0.38306538 -508.04268 0 1815800 -508.04268 -508.04268 -0.0014393623 -0.0038552854 0.0035729278 -0.0040357292 -508.04268 0 1815900 -508.04268 -508.04268 1.5099327e-05 -2.4509852e-05 0.00010747175 -3.7663917e-05 -508.04268 0 1816000 -508.04268 -508.04268 1.3364401e-07 -8.075021e-06 1.1058681e-05 -2.5827278e-06 -508.04268 0 1816100 -508.04268 -508.04268 -1.7255563e-08 -3.192671e-07 2.9208368e-07 -2.4583276e-08 -508.04268 0 1816150 -508.04268 -508.04268 3.1048904e-09 3.2194372e-09 5.2442379e-09 8.5099625e-10 -508.04268 0 Loop time of 1.9893 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.042512843 -508.042679042 -508.042679042 Force two-norm initial, final = 0.148786 9.98687e-12 Force max component initial, final = 0.120084 4.13946e-12 Final line search alpha, max atom move = 1 4.13946e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7943 | 1.7943 | 1.7943 | 0.0 | 90.20 Neigh | 0.023891 | 0.023891 | 0.023891 | 0.0 | 1.20 Comm | 0.040112 | 0.040112 | 0.040112 | 0.0 | 2.02 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.05 Other | | 0.1297 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1816150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816150 -508.06201 -508.06201 -216.60302 -112.18868 -224.85067 -312.76971 -508.06201 0 1816200 -508.06268 -508.06268 -49.254447 -33.943622 -39.664032 -74.155686 -508.06268 0 1816300 -508.06271 -508.06271 -4.2834995 -7.0484563 2.3797637 -8.181806 -508.06271 0 1816400 -508.06271 -508.06271 -1.1079307 -2.9842907 -0.59214212 0.25264066 -508.06271 0 1816500 -508.06271 -508.06271 1.5955888 2.0800741 1.011044 1.6956484 -508.06271 0 1816600 -508.06271 -508.06271 0.014497992 0.11401369 -0.025788097 -0.04473162 -508.06271 0 1816700 -508.06271 -508.06271 0.0045739154 0.0037069193 0.0057102956 0.0043045315 -508.06271 0 1816800 -508.06271 -508.06271 -0.00065798229 -0.0037236642 -0.0024704386 0.004220156 -508.06271 0 1816900 -508.06271 -508.06271 -3.1355315e-05 -2.9596746e-05 -3.382349e-05 -3.0645709e-05 -508.06271 0 1817000 -508.06271 -508.06271 8.4950743e-09 4.2801867e-08 4.8218222e-09 -2.2138466e-08 -508.06271 0 1817030 -508.06271 -508.06271 1.48367e-09 -2.1495752e-10 -2.2804055e-09 6.9463731e-09 -508.06271 0 Loop time of 2.1757 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 = -508.06201003 -508.062712083 -508.062712083 Force two-norm initial, final = 0.333636 8.96282e-12 Force max component initial, final = 0.24688 5.48261e-12 Final line search alpha, max atom move = 1 5.48261e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9327 | 1.9327 | 1.9327 | 0.0 | 88.83 Neigh | 0.05764 | 0.05764 | 0.05764 | 0.0 | 2.65 Comm | 0.045179 | 0.045179 | 0.045179 | 0.0 | 2.08 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.05 Other | | 0.1388 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37534 ave 37534 max 37534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37534 Ave neighs/atom = 323.569 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 : 1817030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817030 -508.1051 -508.1051 -277.4802 -88.573826 -368.45336 -375.41343 -508.1051 0 1817100 -508.10618 -508.10618 1.4961179 -5.1535528 5.4837031 4.1582034 -508.10618 0 1817200 -508.10621 -508.10621 0.89609196 6.5814327 -1.8682428 -2.024914 -508.10621 0 1817300 -508.10621 -508.10621 -0.095677914 -0.041989299 -0.023585334 -0.22145911 -508.10621 0 1817400 -508.10621 -508.10621 -0.00087813379 -8.1126306e-05 -0.0018200738 -0.00073320125 -508.10621 0 1817500 -508.10621 -508.10621 2.5842528e-09 8.625422e-08 6.3313988e-08 -1.4181545e-07 -508.10621 0 1817563 -508.10621 -508.10621 6.6360092e-08 4.2678743e-08 7.292024e-08 8.3481292e-08 -508.10621 0 Loop time of 1.3592 on 1 procs for 533 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.105103807 -508.10620553 -508.10620553 Force two-norm initial, final = 0.44238 9.56277e-11 Force max component initial, final = 0.296263 6.58746e-11 Final line search alpha, max atom move = 1 6.58746e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1741 | 1.1741 | 1.1741 | 0.0 | 86.38 Neigh | 0.070807 | 0.070807 | 0.070807 | 0.0 | 5.21 Comm | 0.029413 | 0.029413 | 0.029413 | 0.0 | 2.16 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.05 Other | | 0.084 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37518 ave 37518 max 37518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37518 Ave neighs/atom = 323.431 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 : 1817563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817563 -508.16303 -508.16303 -113.0032 254.33498 -476.08389 -117.26067 -508.16303 0 1817600 -508.1634 -508.1634 13.496857 6.0168925 8.2454283 26.228251 -508.1634 0 1817700 -508.16342 -508.16342 -0.84048674 0.77297862 2.4190168 -5.7134557 -508.16342 0 1817800 -508.16343 -508.16343 -1.0455487 -0.14584585 -1.5007558 -1.4900445 -508.16343 0 1817900 -508.16343 -508.16343 0.010918404 -0.099364112 0.022483689 0.10963563 -508.16343 0 1818000 -508.16343 -508.16343 -0.00038377843 -0.0014992809 0.00040256816 -5.4622509e-05 -508.16343 0 1818100 -508.16343 -508.16343 -5.2157656e-05 -9.8685801e-05 1.5936037e-05 -7.3723203e-05 -508.16343 0 1818200 -508.16343 -508.16343 -1.0585924e-07 6.8374616e-07 1.2633441e-07 -1.1276583e-06 -508.16343 0 1818300 -508.16343 -508.16343 -2.6759708e-08 -2.393663e-08 -7.6324328e-08 1.9981833e-08 -508.16343 0 1818373 -508.16343 -508.16343 -5.9237467e-09 -1.502042e-08 -8.0721415e-09 5.3213212e-09 -508.16343 0 Loop time of 2.02806 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.163025165 -508.163426439 -508.163426439 Force two-norm initial, final = 0.444541 1.43418e-11 Force max component initial, final = 0.375611 1.18476e-11 Final line search alpha, max atom move = 1 1.18476e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8058 | 1.8058 | 1.8058 | 0.0 | 89.04 Neigh | 0.050105 | 0.050105 | 0.050105 | 0.0 | 2.47 Comm | 0.041893 | 0.041893 | 0.041893 | 0.0 | 2.07 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.05 Other | | 0.129 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37278 ave 37278 max 37278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37278 Ave neighs/atom = 321.362 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 : 1818373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818373 -508.21784 -508.21784 59.225729 544.33017 -536.36407 169.71108 -508.21784 0 1818400 -508.21803 -508.21803 -1.0230856 7.1656354 -16.497577 6.2626849 -508.21803 0 1818500 -508.21804 -508.21804 0.30250656 1.3185856 -0.16669357 -0.24437234 -508.21804 0 1818600 -508.21804 -508.21804 -1.172557 -1.586565 -1.0034125 -0.92769361 -508.21804 0 1818700 -508.21804 -508.21804 -0.074243134 -0.22353136 0.30610257 -0.30530061 -508.21804 0 1818800 -508.21804 -508.21804 -0.0072372583 0.053527938 0.095335738 -0.17057545 -508.21804 0 1818900 -508.21804 -508.21804 0.0086997517 0.0026430929 0.0090297395 0.014426423 -508.21804 0 1819000 -508.21804 -508.21804 -0.00061113399 -0.00071131105 -0.00054671087 -0.00057538005 -508.21804 0 1819100 -508.21804 -508.21804 3.6659538e-07 7.1948255e-06 -1.0259318e-05 4.1642782e-06 -508.21804 0 1819200 -508.21804 -508.21804 -2.9329025e-09 -3.9874629e-08 -2.9387715e-08 6.0463637e-08 -508.21804 0 1819300 -508.21804 -508.21804 4.5515521e-09 7.6789894e-09 3.6880329e-09 2.2876341e-09 -508.21804 0 1819369 -508.21804 -508.21804 -7.2546164e-10 1.1286495e-09 1.3359561e-09 -4.6409905e-09 -508.21804 0 Loop time of 2.39982 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.217841986 -508.218039824 -508.218039824 Force two-norm initial, final = 0.618443 6.83665e-12 Force max component initial, final = 0.429412 3.66109e-12 Final line search alpha, max atom move = 1 3.66109e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1711 | 2.1711 | 2.1711 | 0.0 | 90.47 Neigh | 0.02565 | 0.02565 | 0.02565 | 0.0 | 1.07 Comm | 0.048034 | 0.048034 | 0.048034 | 0.0 | 2.00 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.05 Other | | 0.1536 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37274 ave 37274 max 37274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37274 Ave neighs/atom = 321.328 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 : 1819369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819369 -508.25925 -508.25925 115.36755 635.01692 -554.26289 265.34861 -508.25925 0 1819400 -508.25948 -508.25948 -1.4990967 -13.50416 17.149831 -8.1429608 -508.25948 0 1819500 -508.25951 -508.25951 -0.25142493 -2.2276967 -2.0545244 3.5279463 -508.25951 0 1819600 -508.25952 -508.25952 1.9656797 3.2078012 1.6637665 1.0254714 -508.25952 0 1819700 -508.25952 -508.25952 0.67152319 1.4256872 0.58074011 0.0081423078 -508.25952 0 1819800 -508.25952 -508.25952 0.001356827 -0.0010475599 -0.0052238199 0.010341861 -508.25952 0 1819900 -508.25952 -508.25952 0.00012136993 0.00014424362 -0.0014833317 0.0017031979 -508.25952 0 1820000 -508.25952 -508.25952 9.7585761e-05 9.53052e-05 -0.00014445094 0.00034190302 -508.25952 0 1820100 -508.25952 -508.25952 2.8773051e-09 -7.7241951e-09 4.3081815e-08 -2.6725705e-08 -508.25952 0 1820200 -508.25952 -508.25952 6.549846e-09 1.5535747e-08 -2.6738178e-08 3.0851969e-08 -508.25952 0 1820252 -508.25952 -508.25952 1.5485145e-09 5.4016286e-10 2.9908412e-09 1.1145395e-09 -508.25952 0 Loop time of 2.1828 on 1 procs for 883 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.259245996 -508.25951526 -508.25951526 Force two-norm initial, final = 0.697575 5.1219e-12 Force max component initial, final = 0.500978 2.36053e-12 Final line search alpha, max atom move = 1 2.36053e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9484 | 1.9484 | 1.9484 | 0.0 | 89.26 Neigh | 0.048916 | 0.048916 | 0.048916 | 0.0 | 2.24 Comm | 0.044728 | 0.044728 | 0.044728 | 0.0 | 2.05 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0012312 | 0.0012312 | 0.0012312 | 0.0 | 0.06 Other | | 0.1392 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 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 : 1820252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820252 -508.28248 -508.28248 88.073641 620.67414 -554.26753 197.81431 -508.28248 0 1820300 -508.2827 -508.2827 23.238212 36.694656 7.2335217 25.786458 -508.2827 0 1820400 -508.28271 -508.28271 -0.35454621 -0.49620699 -0.33650749 -0.23092414 -508.28271 0 1820500 -508.28271 -508.28271 -0.005234503 0.015261654 -0.00043528309 -0.03052988 -508.28271 0 1820600 -508.28271 -508.28271 0.021363882 0.0090213472 0.036122512 0.018947788 -508.28271 0 1820700 -508.28271 -508.28271 -3.5500499e-06 -3.9780483e-06 -6.5807259e-06 -9.1375456e-08 -508.28271 0 1820792 -508.28271 -508.28271 2.7991262e-09 -9.8894297e-10 2.8542512e-09 6.5320703e-09 -508.28271 0 Loop time of 1.3388 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.282482662 -508.282705792 -508.282705792 Force two-norm initial, final = 0.675131 6.86118e-12 Force max component initial, final = 0.489713 5.15373e-12 Final line search alpha, max atom move = 1 5.15373e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.205 | 1.205 | 1.205 | 0.0 | 90.01 Neigh | 0.018668 | 0.018668 | 0.018668 | 0.0 | 1.39 Comm | 0.027426 | 0.027426 | 0.027426 | 0.0 | 2.05 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.06 Other | | 0.08678 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 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 : 1820792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820792 -508.28472 -508.28472 9.5020088 561.00439 -556.35008 23.851716 -508.28472 0 1820800 -508.28486 -508.28486 -5.6933984 8.2977917 -25.965323 0.58733559 -508.28486 0 1820900 -508.28488 -508.28488 -4.0515462 -5.227392 -1.7143684 -5.2128781 -508.28488 0 1821000 -508.28488 -508.28488 -2.9333649 -3.737464 -2.8722783 -2.1903524 -508.28488 0 1821100 -508.28488 -508.28488 1.9317205 4.1902567 0.14154482 1.4633599 -508.28488 0 1821200 -508.28488 -508.28488 -0.19929405 0.40895287 -0.13735239 -0.86948263 -508.28488 0 1821300 -508.28488 -508.28488 -0.003165477 -0.021384756 -0.046061291 0.057949615 -508.28488 0 1821400 -508.28488 -508.28488 -0.0480492 0.18484774 -0.019638183 -0.30935715 -508.28488 0 1821500 -508.28488 -508.28488 -0.0005458486 0.026767165 -0.052945391 0.024540681 -508.28488 0 1821600 -508.28488 -508.28488 1.3001453e-06 1.262044e-06 -7.3019082e-06 9.9403003e-06 -508.28488 0 1821700 -508.28488 -508.28488 -5.5050338e-09 6.8054385e-08 -6.415596e-08 -2.0413526e-08 -508.28488 0 1821800 -508.28488 -508.28488 -6.4764729e-09 -9.491924e-09 2.3255528e-09 -1.2263047e-08 -508.28488 0 1821805 -508.28488 -508.28488 7.2130371e-09 1.8375714e-08 7.5559058e-09 -4.292509e-09 -508.28488 0 Loop time of 2.4766 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.284716375 -508.284883602 -508.284883602 Force two-norm initial, final = 0.623846 1.65812e-11 Force max component initial, final = 0.442668 1.44956e-11 Final line search alpha, max atom move = 1 1.44956e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.26 | 2.26 | 2.26 | 0.0 | 91.25 Neigh | 0.0033679 | 0.0033679 | 0.0033679 | 0.0 | 0.14 Comm | 0.04927 | 0.04927 | 0.04927 | 0.0 | 1.99 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.05 Other | | 0.1624 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821805 -508.26383 -508.26383 -50.167703 503.02501 -558.87252 -94.655602 -508.26383 0 1821900 -508.26399 -508.26399 -6.8119725 -6.1029338 -8.9750436 -5.3579403 -508.26399 0 1822000 -508.26399 -508.26399 -1.3420722 -1.6334737 -2.8886803 0.4959375 -508.26399 0 1822100 -508.26399 -508.26399 0.12115549 -0.57561906 -0.26564047 1.204726 -508.26399 0 1822200 -508.26399 -508.26399 -0.75785342 -0.41559561 -1.1209137 -0.73705099 -508.26399 0 1822300 -508.26399 -508.26399 0.0028115994 0.0030969615 0.003389222 0.0019486147 -508.26399 0 1822400 -508.26399 -508.26399 3.5270297e-05 0.00012301087 -1.7359289e-05 1.5931484e-07 -508.26399 0 1822500 -508.26399 -508.26399 1.9002271e-05 2.6214261e-05 2.3516043e-05 7.2765102e-06 -508.26399 0 1822600 -508.26399 -508.26399 -6.5759484e-10 -2.3106949e-08 3.098883e-08 -9.8546649e-09 -508.26399 0 1822661 -508.26399 -508.26399 1.1877776e-09 -4.0483883e-10 1.1853902e-09 2.7827815e-09 -508.26399 0 Loop time of 2.1086 on 1 procs for 856 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.263834958 -508.263986778 -508.263986778 Force two-norm initial, final = 0.598631 3.07646e-12 Force max component initial, final = 0.44099 2.19582e-12 Final line search alpha, max atom move = 1 2.19582e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9011 | 1.9011 | 1.9011 | 0.0 | 90.16 Neigh | 0.026877 | 0.026877 | 0.026877 | 0.0 | 1.27 Comm | 0.042681 | 0.042681 | 0.042681 | 0.0 | 2.02 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.05 Other | | 0.1367 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37198 ave 37198 max 37198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37198 Ave neighs/atom = 320.672 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822661 -508.21784 -508.21784 -55.132707 430.84935 -552.94392 -43.303558 -508.21784 0 1822700 -508.21808 -508.21808 1.9669256 3.6867768 0.64239998 1.5716001 -508.21808 0 1822800 -508.21808 -508.21808 -1.1555236 -3.1783761 -0.1721464 -0.1160483 -508.21808 0 1822900 -508.21808 -508.21808 0.82220435 1.3303159 0.41611955 0.72017765 -508.21808 0 1823000 -508.21808 -508.21808 0.12197753 0.042704173 0.15861564 0.16461277 -508.21808 0 1823100 -508.21808 -508.21808 0.0063995932 0.0031912652 0.0064607554 0.0095467589 -508.21808 0 1823200 -508.21808 -508.21808 1.0445079e-05 9.3567132e-06 1.0829739e-05 1.1148785e-05 -508.21808 0 1823300 -508.21808 -508.21808 2.1394076e-08 1.6659424e-08 3.4766593e-08 1.2756211e-08 -508.21808 0 1823387 -508.21808 -508.21808 1.7562874e-09 -2.7850216e-08 -2.5400039e-08 5.8519117e-08 -508.21808 0 Loop time of 1.74869 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.217838645 -508.218081052 -508.218081052 Force two-norm initial, final = 0.558209 5.53522e-11 Force max component initial, final = 0.436297 4.61732e-11 Final line search alpha, max atom move = 1 4.61732e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5944 | 1.5944 | 1.5944 | 0.0 | 91.18 Neigh | 0.0041456 | 0.0041456 | 0.0041456 | 0.0 | 0.24 Comm | 0.034716 | 0.034716 | 0.034716 | 0.0 | 1.99 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.05 Other | | 0.1143 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37046 ave 37046 max 37046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37046 Ave neighs/atom = 319.362 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823387 -508.14545 -508.14545 -49.091446 280.86932 -538.4846 110.34094 -508.14545 0 1823400 -508.14589 -508.14589 -7.5518142 22.88709 -18.916359 -26.626173 -508.14589 0 1823500 -508.14591 -508.14591 2.0101926 -2.5453542 4.2774725 4.2984595 -508.14591 0 1823600 -508.14591 -508.14591 0.3093269 0.4795961 0.054084621 0.39429999 -508.14591 0 1823700 -508.14591 -508.14591 0.023381464 0.047180795 -0.018875852 0.04183945 -508.14591 0 1823800 -508.14591 -508.14591 0.0010810297 0.015309808 -0.011519752 -0.00054696696 -508.14591 0 1823900 -508.14591 -508.14591 -3.4702212e-08 -1.5339535e-07 1.102213e-06 -1.0529243e-06 -508.14591 0 1824000 -508.14591 -508.14591 -3.4654844e-08 -5.5750151e-08 -2.2331148e-08 -2.5883233e-08 -508.14591 0 1824055 -508.14591 -508.14591 1.9755615e-10 -5.5455907e-09 6.606024e-10 5.4776568e-09 -508.14591 0 Loop time of 1.63431 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.145445656 -508.145912532 -508.145912532 Force two-norm initial, final = 0.49869 7.42872e-12 Force max component initial, final = 0.424878 4.37485e-12 Final line search alpha, max atom move = 1 4.37485e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.478 | 1.478 | 1.478 | 0.0 | 90.44 Neigh | 0.018316 | 0.018316 | 0.018316 | 0.0 | 1.12 Comm | 0.032789 | 0.032789 | 0.032789 | 0.0 | 2.01 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.05 Other | | 0.1041 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37078 ave 37078 max 37078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37078 Ave neighs/atom = 319.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824055 -508.04636 -508.04636 -49.967637 64.288915 -510.14037 295.94855 -508.04636 0 1824100 -508.04717 -508.04717 13.650326 22.170436 8.1378245 10.642719 -508.04717 0 1824200 -508.04718 -508.04718 0.59645131 0.3453317 0.3097539 1.1342683 -508.04718 0 1824300 -508.04718 -508.04718 0.0043450369 0.0038738161 0.0040462418 0.0051150527 -508.04718 0 1824400 -508.04718 -508.04718 -6.6990564e-05 -2.1105148e-05 -0.00010460024 -7.5266304e-05 -508.04718 0 1824500 -508.04718 -508.04718 8.8910742e-09 -1.4733199e-08 -1.701134e-07 2.1151983e-07 -508.04718 0 1824582 -508.04718 -508.04718 -6.263548e-09 -7.5374409e-09 -2.8208962e-09 -8.4323068e-09 -508.04718 0 Loop time of 1.32728 on 1 procs for 527 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.046364402 -508.04718449 -508.04718449 Force two-norm initial, final = 0.489193 9.37803e-12 Force max component initial, final = 0.402511 6.65234e-12 Final line search alpha, max atom move = 1 6.65234e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1847 | 1.1847 | 1.1847 | 0.0 | 89.26 Neigh | 0.029885 | 0.029885 | 0.029885 | 0.0 | 2.25 Comm | 0.027172 | 0.027172 | 0.027172 | 0.0 | 2.05 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.05 Other | | 0.08468 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37126 ave 37126 max 37126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37126 Ave neighs/atom = 320.052 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824582 -507.92231 -507.92231 -12.767794 -134.79887 -442.9091 539.40459 -507.92231 0 1824600 -507.92368 -507.92368 69.008467 -13.427734 -42.925927 263.37906 -507.92368 0 1824700 -507.9239 -507.9239 -34.601256 -45.976394 -46.945731 -10.881642 -507.9239 0 1824800 -507.92393 -507.92393 -6.4360208 -11.252241 -9.2718165 1.2159952 -507.92393 0 1824900 -507.92393 -507.92393 3.8090666 4.490188 6.3572457 0.57976601 -507.92393 0 1825000 -507.92393 -507.92393 3.9039364 2.1425594 6.6114354 2.9578143 -507.92393 0 1825100 -507.92393 -507.92393 0.0024535552 0.0022094447 0.0015561157 0.0035951052 -507.92393 0 1825200 -507.92393 -507.92393 0.00055335095 0.00047525951 0.00050575142 0.00067904192 -507.92393 0 1825300 -507.92393 -507.92393 3.9348988e-08 1.0139764e-07 -5.6316451e-07 5.7981384e-07 -507.92393 0 1825400 -507.92393 -507.92393 -1.8821354e-09 -6.5288218e-09 1.219124e-09 -3.3670825e-10 -507.92393 0 1825451 -507.92393 -507.92393 7.3603608e-09 2.4565048e-09 1.4273637e-08 5.3509408e-09 -507.92393 0 Loop time of 2.39126 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.922305977 -507.92393407 -507.92393407 Force two-norm initial, final = 0.591919 1.2463e-11 Force max component initial, final = 0.425605 1.12646e-11 Final line search alpha, max atom move = 1 1.12646e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9307 | 1.9307 | 1.9307 | 0.0 | 80.74 Neigh | 0.26359 | 0.26359 | 0.26359 | 0.0 | 11.02 Comm | 0.057085 | 0.057085 | 0.057085 | 0.0 | 2.39 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.05 Other | | 0.1385 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37134 ave 37134 max 37134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37134 Ave neighs/atom = 320.121 Neighbor list builds = 302 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825451 -507.78083 -507.78083 131.84012 -199.37551 -310.5918 905.48767 -507.78083 0 1825500 -507.78468 -507.78468 80.650949 -1.0662312 275.35039 -32.331311 -507.78468 0 1825600 -507.78487 -507.78487 -10.593826 -15.703394 2.1013432 -18.179426 -507.78487 0 1825700 -507.78487 -507.78487 0.27272158 -0.34231142 -0.3611672 1.5216434 -507.78487 0 1825800 -507.78487 -507.78487 0.049088184 -0.11080925 0.35855633 -0.10048253 -507.78487 0 1825900 -507.78487 -507.78487 7.5246604e-05 2.8855674e-05 1.642833e-05 0.00018045581 -507.78487 0 1826000 -507.78487 -507.78487 -5.1639648e-08 -1.6431287e-06 9.2258489e-07 5.6562491e-07 -507.78487 0 1826100 -507.78487 -507.78487 -2.1145291e-08 -1.6929719e-08 -3.3235731e-08 -1.3270424e-08 -507.78487 0 1826200 -507.78487 -507.78487 1.5797727e-08 1.3163738e-08 1.4921288e-08 1.9308154e-08 -507.78487 0 1826216 -507.78487 -507.78487 -3.911545e-09 -1.7726979e-09 -1.0834965e-08 8.7302759e-10 -507.78487 0 Loop time of 1.94399 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.780825318 -507.784869208 -507.784869208 Force two-norm initial, final = 0.818578 8.99618e-12 Force max component initial, final = 0.714497 8.55219e-12 Final line search alpha, max atom move = 1 8.55219e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7181 | 1.7181 | 1.7181 | 0.0 | 88.38 Neigh | 0.061131 | 0.061131 | 0.061131 | 0.0 | 3.14 Comm | 0.040463 | 0.040463 | 0.040463 | 0.0 | 2.08 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.05 Other | | 0.1231 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826216 -507.63929 -507.63929 289.61231 -220.50792 -169.08336 1258.4282 -507.63929 0 1826300 -507.64705 -507.64705 18.733134 21.092391 12.4603 22.646711 -507.64705 0 1826400 -507.6471 -507.6471 0.93442984 3.1682793 -1.8463475 1.4813577 -507.6471 0 1826500 -507.64711 -507.64711 -0.011876875 -0.084491953 -0.24343694 0.29229826 -507.64711 0 1826600 -507.64711 -507.64711 0.017202813 0.024656986 0.038034337 -0.011082884 -507.64711 0 1826700 -507.64711 -507.64711 -0.00043573337 -0.0051666107 0.0035989327 0.00026047791 -507.64711 0 1826800 -507.64711 -507.64711 -2.5246086e-06 -4.5417282e-06 -1.2894392e-05 9.8622944e-06 -507.64711 0 1826900 -507.64711 -507.64711 1.113219e-06 1.2920893e-06 7.5745349e-07 1.2901143e-06 -507.64711 0 1826983 -507.64711 -507.64711 -9.7223324e-09 -3.005086e-08 1.1020815e-08 -1.0136952e-08 -507.64711 0 Loop time of 1.94794 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.639294087 -507.647105338 -507.647105338 Force two-norm initial, final = 1.07969 2.72643e-11 Force max component initial, final = 0.993232 2.3732e-11 Final line search alpha, max atom move = 1 2.3732e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7156 | 1.7156 | 1.7156 | 0.0 | 88.07 Neigh | 0.067641 | 0.067641 | 0.067641 | 0.0 | 3.47 Comm | 0.040681 | 0.040681 | 0.040681 | 0.0 | 2.09 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.05 Other | | 0.1228 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826983 -507.51255 -507.51255 210.58887 -394.01933 -159.13886 1184.9248 -507.51255 0 1827000 -507.51882 -507.51882 -79.202904 -155.86247 -176.23159 94.485341 -507.51882 0 1827100 -507.51975 -507.51975 4.4697299 10.861435 -0.9261921 3.4739468 -507.51975 0 1827200 -507.51976 -507.51976 -1.726415 -3.7330688 -3.6848538 2.2386778 -507.51976 0 1827300 -507.51976 -507.51976 -0.038999701 -0.43555443 0.08706562 0.23148971 -507.51976 0 1827400 -507.51976 -507.51976 -0.00096069323 -0.0034883595 -0.0038644306 0.0044707104 -507.51976 0 1827464 -507.51976 -507.51976 -0.00068463604 0.0031013356 -5.4966597e-05 -0.0051002771 -507.51976 0 Loop time of 1.23219 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.512550406 -507.519757473 -507.519757473 Force two-norm initial, final = 1.0539 5.57305e-06 Force max component initial, final = 0.935656 4.02705e-06 Final line search alpha, max atom move = 1 4.02705e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0737 | 1.0737 | 1.0737 | 0.0 | 87.14 Neigh | 0.054434 | 0.054434 | 0.054434 | 0.0 | 4.42 Comm | 0.026736 | 0.026736 | 0.026736 | 0.0 | 2.17 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.05 Other | | 0.07661 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827464 -507.39709 -507.39709 103.81921 -531.1026 -147.31707 989.87728 -507.39709 0 1827500 -507.40222 -507.40222 34.847041 46.272685 45.835427 12.433009 -507.40222 0 1827600 -507.40256 -507.40256 -6.8063081 -22.079359 -2.0521664 3.7126016 -507.40256 0 1827700 -507.40257 -507.40257 1.7644021 1.7883567 0.78434388 2.7205056 -507.40257 0 1827800 -507.40257 -507.40257 -0.58942342 -0.99990156 -0.56568891 -0.2026798 -507.40257 0 1827900 -507.40257 -507.40257 -0.00023569684 -0.0015872653 0.00037418913 0.00050598562 -507.40257 0 1828000 -507.40257 -507.40257 -0.00013251197 -7.2991044e-05 0.00011220473 -0.00043674961 -507.40257 0 1828100 -507.40257 -507.40257 -1.3748683e-06 -1.4895312e-06 -1.7854095e-06 -8.496641e-07 -507.40257 0 1828197 -507.40257 -507.40257 -1.0233614e-09 -6.898833e-10 -1.5857624e-09 -7.9443862e-10 -507.40257 0 Loop time of 1.86296 on 1 procs for 733 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.397093008 -507.402569085 -507.402569085 Force two-norm initial, final = 0.946988 2.75584e-12 Force max component initial, final = 0.781985 1.25304e-12 Final line search alpha, max atom move = 1 1.25304e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6413 | 1.6413 | 1.6413 | 0.0 | 88.10 Neigh | 0.064111 | 0.064111 | 0.064111 | 0.0 | 3.44 Comm | 0.039242 | 0.039242 | 0.039242 | 0.0 | 2.11 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.05 Other | | 0.1172 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828197 -507.29235 -507.29235 15.389377 -620.49459 -125.02099 791.68371 -507.29235 0 1828200 -507.29423 -507.29423 -1631.2828 -1138.4154 -2368.0798 -1387.3533 -507.29423 0 1828300 -507.29626 -507.29626 24.933101 29.178716 23.355872 22.264716 -507.29626 0 1828400 -507.29626 -507.29626 1.0576693 2.1407972 0.6674827 0.36472805 -507.29626 0 1828500 -507.29626 -507.29626 0.29804084 0.39155762 0.23202212 0.27054278 -507.29626 0 1828600 -507.29626 -507.29626 -0.038232029 0.10097918 -0.3405633 0.12488803 -507.29626 0 1828700 -507.29626 -507.29626 0.040617101 0.10845352 -0.016027867 0.029425649 -507.29626 0 1828800 -507.29626 -507.29626 0.0098014856 0.068420665 -0.064267327 0.025251119 -507.29626 0 1828900 -507.29626 -507.29626 0.00047780328 0.0026871026 -0.0034495582 0.0021958654 -507.29626 0 1829000 -507.29626 -507.29626 -2.6630539e-06 -6.5274859e-05 -2.8391165e-05 8.5676863e-05 -507.29626 0 1829100 -507.29626 -507.29626 -5.9027442e-08 -3.0972008e-07 -3.295117e-08 1.6558893e-07 -507.29626 0 1829200 -507.29626 -507.29626 1.7300729e-08 2.0131198e-08 2.8636041e-08 3.1349462e-09 -507.29626 0 1829229 -507.29626 -507.29626 -8.1277598e-10 -1.2249697e-10 -2.9503212e-10 -2.0207988e-09 -507.29626 0 Loop time of 2.58309 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 = -507.292345479 -507.296264067 -507.296264067 Force two-norm initial, final = 0.843837 2.70786e-12 Force max component initial, final = 0.625651 1.59691e-12 Final line search alpha, max atom move = 1 1.59691e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3151 | 2.3151 | 2.3151 | 0.0 | 89.63 Neigh | 0.04789 | 0.04789 | 0.04789 | 0.0 | 1.85 Comm | 0.052839 | 0.052839 | 0.052839 | 0.0 | 2.05 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.05 Other | | 0.1656 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 1829229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829229 -507.20006 -507.20006 -49.851932 -652.23423 -106.15468 608.83311 -507.20006 0 1829300 -507.20265 -507.20265 -12.663366 -12.443583 -14.325945 -11.22057 -507.20265 0 1829400 -507.20271 -507.20271 -1.5718888 -1.0854125 -1.894146 -1.736108 -507.20271 0 1829500 -507.20271 -507.20271 0.055045574 0.24970141 -0.45101731 0.36645263 -507.20271 0 1829600 -507.20271 -507.20271 -0.0011444542 -0.001260631 -0.0020831313 -8.9600312e-05 -507.20271 0 1829700 -507.20271 -507.20271 -0.00014073026 -0.00011500839 -7.6663665e-05 -0.00023051873 -507.20271 0 1829800 -507.20271 -507.20271 1.2100897e-08 9.0820809e-09 2.1535651e-08 5.6849595e-09 -507.20271 0 1829900 -507.20271 -507.20271 -2.1343527e-08 -2.9075336e-08 -2.9197182e-08 -5.7580629e-09 -507.20271 0 1829910 -507.20271 -507.20271 -5.9350747e-09 -1.2396222e-08 -1.2690912e-09 -4.1399105e-09 -507.20271 0 Loop time of 1.71537 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.200063411 -507.202709056 -507.202709056 Force two-norm initial, final = 0.743806 1.05943e-11 Force max component initial, final = 0.515605 9.80376e-12 Final line search alpha, max atom move = 1 9.80376e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.493 | 1.493 | 1.493 | 0.0 | 87.04 Neigh | 0.07784 | 0.07784 | 0.07784 | 0.0 | 4.54 Comm | 0.036857 | 0.036857 | 0.036857 | 0.0 | 2.15 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.05 Other | | 0.1066 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 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 : 1829910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829910 -507.12251 -507.12251 -79.768634 -603.28822 -91.05087 455.03318 -507.12251 0 1830000 -507.12419 -507.12419 -18.256664 -12.80339 -20.562596 -21.404005 -507.12419 0 1830100 -507.1242 -507.1242 -2.3655113 0.68459861 -6.8263383 -0.95479418 -507.1242 0 1830200 -507.1242 -507.1242 -0.20273742 -0.047735527 0.27166601 -0.83214275 -507.1242 0 1830300 -507.1242 -507.1242 -0.0085956109 -0.1866603 -0.15651339 0.31738686 -507.1242 0 1830400 -507.1242 -507.1242 -0.00056095711 -0.00068680158 -0.00058011364 -0.00041595609 -507.1242 0 1830500 -507.1242 -507.1242 -0.00032758091 -0.00031600833 -0.00025336424 -0.00041337015 -507.1242 0 1830600 -507.1242 -507.1242 -2.8822421e-07 -3.4935413e-07 -7.5495493e-07 2.3963644e-07 -507.1242 0 1830700 -507.1242 -507.1242 4.8441228e-09 3.5647745e-09 -1.234431e-09 1.2202025e-08 -507.1242 0 1830743 -507.1242 -507.1242 1.1592424e-08 1.5251724e-08 1.5791382e-08 3.7341651e-09 -507.1242 0 Loop time of 2.05421 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 = -507.122510399 -507.124197256 -507.124197256 Force two-norm initial, final = 0.627672 1.78779e-11 Force max component initial, final = 0.477028 1.24872e-11 Final line search alpha, max atom move = 1 1.24872e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.82 | 1.82 | 1.82 | 0.0 | 88.60 Neigh | 0.059927 | 0.059927 | 0.059927 | 0.0 | 2.92 Comm | 0.042717 | 0.042717 | 0.042717 | 0.0 | 2.08 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.05 Other | | 0.1303 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830743 -507.0619 -507.0619 -70.330407 -468.44008 -78.672595 336.12145 -507.0619 0 1830800 -507.06289 -507.06289 -4.2334252 -11.693995 5.117547 -6.1238273 -507.06289 0 1830900 -507.0629 -507.0629 1.6086602 -1.0659286 2.5492792 3.3426299 -507.0629 0 1831000 -507.0629 -507.0629 1.0707347 0.11949422 1.8807812 1.2119286 -507.0629 0 1831100 -507.0629 -507.0629 0.45449278 0.74771146 0.26544233 0.35032455 -507.0629 0 1831200 -507.0629 -507.0629 0.0018409703 0.0061544454 -0.0083331138 0.0077015794 -507.0629 0 1831300 -507.0629 -507.0629 0.00024910724 0.00013497834 0.00037954734 0.00023279604 -507.0629 0 1831400 -507.0629 -507.0629 1.0661895e-06 1.900844e-06 -1.4282642e-06 2.7259888e-06 -507.0629 0 1831439 -507.0629 -507.0629 -2.2573183e-09 -1.1156034e-08 8.1142112e-09 -3.7301324e-09 -507.0629 0 Loop time of 1.69292 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.061896984 -507.062904502 -507.062904502 Force two-norm initial, final = 0.480761 2.38858e-11 Force max component initial, final = 0.37047 8.82524e-12 Final line search alpha, max atom move = 1 8.82524e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5243 | 1.5243 | 1.5243 | 0.0 | 90.04 Neigh | 0.023424 | 0.023424 | 0.023424 | 0.0 | 1.38 Comm | 0.034458 | 0.034458 | 0.034458 | 0.0 | 2.04 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.06 Other | | 0.1097 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 1831439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831439 -507.01974 -507.01974 -36.556988 -277.61162 -74.040713 241.98137 -507.01974 0 1831500 -507.02025 -507.02025 -11.522974 13.117144 -30.99732 -16.688745 -507.02025 0 1831600 -507.02027 -507.02027 -9.5703812 -9.8137824 -10.857386 -8.0399746 -507.02027 0 1831700 -507.02027 -507.02027 -0.0086655582 -1.8382253 -1.1002831 2.9125117 -507.02027 0 1831800 -507.02027 -507.02027 0.10073956 0.11288534 0.10413015 0.085203181 -507.02027 0 1831900 -507.02027 -507.02027 -0.00010529852 0.00041922817 4.1201446e-05 -0.00077632517 -507.02027 0 1832000 -507.02027 -507.02027 -0.00015904241 -8.5315657e-05 -0.00014821905 -0.00024359253 -507.02027 0 1832100 -507.02027 -507.02027 -2.2223786e-08 4.0205496e-08 -1.1980946e-07 1.2932602e-08 -507.02027 0 1832200 -507.02027 -507.02027 6.3168279e-09 4.9678262e-09 4.8220163e-09 9.1606414e-09 -507.02027 0 1832300 -507.02027 -507.02027 3.756411e-09 1.0371326e-08 -5.8893782e-09 6.7872854e-09 -507.02027 0 1832322 -507.02027 -507.02027 2.5112619e-09 2.5085599e-09 2.4013381e-09 2.6238876e-09 -507.02027 0 Loop time of 2.2087 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.019739868 -507.020270863 -507.020270863 Force two-norm initial, final = 0.313989 4.22231e-12 Force max component initial, final = 0.219584 2.07541e-12 Final line search alpha, max atom move = 1 2.07541e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9567 | 1.9567 | 1.9567 | 0.0 | 88.59 Neigh | 0.062076 | 0.062076 | 0.062076 | 0.0 | 2.81 Comm | 0.046538 | 0.046538 | 0.046538 | 0.0 | 2.11 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.06 Other | | 0.1419 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37286 ave 37286 max 37286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37286 Ave neighs/atom = 321.431 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 : 1832322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832322 -506.99607 -506.99607 -12.828658 -106.79208 -78.753938 147.06005 -506.99607 0 1832400 -506.99627 -506.99627 -3.3170843 -3.3193292 -1.9016173 -4.7303063 -506.99627 0 1832500 -506.99627 -506.99627 -1.1443065 0.87516546 -1.4694368 -2.8386482 -506.99627 0 1832600 -506.99627 -506.99627 -0.003371579 -0.089767493 -0.086075989 0.16572874 -506.99627 0 1832700 -506.99627 -506.99627 -0.0033034811 0.012077966 0.025205086 -0.047193495 -506.99627 0 1832800 -506.99627 -506.99627 -3.797939e-05 0.00010650801 -0.0001586073 -6.1838881e-05 -506.99627 0 1832900 -506.99627 -506.99627 -2.4208212e-05 -1.611822e-05 -3.9430969e-05 -1.7075445e-05 -506.99627 0 1833000 -506.99627 -506.99627 -4.6810635e-07 -4.7290599e-07 -8.0657688e-07 -1.2483619e-07 -506.99627 0 1833027 -506.99627 -506.99627 1.2607688e-09 6.6283518e-09 -3.2945712e-10 -2.5165883e-09 -506.99627 0 Loop time of 1.72454 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -506.996074757 -506.996268542 -506.996268542 Force two-norm initial, final = 0.168338 1.27297e-11 Force max component initial, final = 0.116335 5.24394e-12 Final line search alpha, max atom move = 1 5.24394e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5518 | 1.5518 | 1.5518 | 0.0 | 89.98 Neigh | 0.024627 | 0.024627 | 0.024627 | 0.0 | 1.43 Comm | 0.035178 | 0.035178 | 0.035178 | 0.0 | 2.04 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.05 Other | | 0.1119 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833027 -506.98925 -506.98925 -7.6149949 -1.5453322 -63.291838 41.992185 -506.98925 0 1833100 -506.98927 -506.98927 0.99069437 1.5026805 1.4626833 0.0067192777 -506.98927 0 1833200 -506.98927 -506.98927 -0.071246078 0.42077018 -0.4654894 -0.16901901 -506.98927 0 1833300 -506.98927 -506.98927 -0.33308909 -0.4707295 -0.30400377 -0.224534 -506.98927 0 1833400 -506.98927 -506.98927 -0.00088715653 -0.0076182657 -0.0561031 0.061059897 -506.98927 0 1833500 -506.98927 -506.98927 2.0713981e-05 9.5627574e-06 4.9048087e-06 4.7674376e-05 -506.98927 0 1833600 -506.98927 -506.98927 6.9200053e-08 1.0667481e-06 -6.8467101e-07 -1.7447696e-07 -506.98927 0 1833700 -506.98927 -506.98927 2.5201465e-09 -4.8348442e-09 1.6531215e-08 -4.1359313e-09 -506.98927 0 1833728 -506.98927 -506.98927 -1.6713861e-09 -1.1804015e-08 9.5649069e-09 -2.7750505e-09 -506.98927 0 Loop time of 1.67561 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -506.989250107 -506.989270387 -506.989270387 Force two-norm initial, final = 0.0634827 1.76586e-11 Force max component initial, final = 0.0500722 9.33858e-12 Final line search alpha, max atom move = 1 9.33858e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5207 | 1.5207 | 1.5207 | 0.0 | 90.76 Neigh | 0.011523 | 0.011523 | 0.011523 | 0.0 | 0.69 Comm | 0.033402 | 0.033402 | 0.033402 | 0.0 | 1.99 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.05 Other | | 0.1089 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37282 ave 37282 max 37282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37282 Ave neighs/atom = 321.397 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833728 -506.99852 -506.99852 4.1817658 108.918 -32.842385 -63.530318 -506.99852 0 1833800 -506.99855 -506.99855 0.76595332 3.2915019 1.2266781 -2.22032 -506.99855 0 1833900 -506.99855 -506.99855 -0.57320203 0.068057077 -0.52477224 -1.2628909 -506.99855 0 1834000 -506.99855 -506.99855 -0.038151046 0.01168164 -0.21985622 0.093721442 -506.99855 0 1834100 -506.99855 -506.99855 -0.048441778 -0.13444188 0.016073255 -0.02695671 -506.99855 0 1834200 -506.99855 -506.99855 -1.2488562e-05 1.0356772e-05 -4.6275141e-05 -1.5473163e-06 -506.99855 0 1834300 -506.99855 -506.99855 2.9743237e-08 -1.396746e-08 -3.3022519e-08 1.3621969e-07 -506.99855 0 1834400 -506.99855 -506.99855 3.2469238e-09 2.0665128e-09 5.6783913e-09 1.9958672e-09 -506.99855 0 1834434 -506.99855 -506.99855 -1.0515955e-09 -1.2637407e-09 -2.0807448e-09 1.8969903e-10 -506.99855 0 Loop time of 1.71718 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 = -506.998515225 -506.998551193 -506.998551193 Force two-norm initial, final = 0.106106 2.62159e-12 Force max component initial, final = 0.0861702 1.64618e-12 Final line search alpha, max atom move = 1 1.64618e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5576 | 1.5576 | 1.5576 | 0.0 | 90.70 Neigh | 0.010606 | 0.010606 | 0.010606 | 0.0 | 0.62 Comm | 0.034579 | 0.034579 | 0.034579 | 0.0 | 2.01 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.06 Other | | 0.1132 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834434 -507.02602 -507.02602 -2.679382 199.15192 -12.995914 -194.19415 -507.02602 0 1834500 -507.02627 -507.02627 -2.7406456 1.5188207 4.1992161 -13.939974 -507.02627 0 1834600 -507.02628 -507.02628 -0.2812433 -0.19215431 -0.65568762 0.0041120444 -507.02628 0 1834700 -507.02628 -507.02628 -0.56704465 -0.11957087 0.28540992 -1.866973 -507.02628 0 1834800 -507.02628 -507.02628 -0.040300531 -0.018419487 -0.01267159 -0.089810516 -507.02628 0 1834900 -507.02628 -507.02628 -0.002777569 -0.0034741653 -0.0051480689 0.0002895272 -507.02628 0 1835000 -507.02628 -507.02628 -1.3940268e-06 -1.8228513e-05 1.0097778e-05 3.9486551e-06 -507.02628 0 1835100 -507.02628 -507.02628 9.3902054e-07 1.0568528e-06 1.0614518e-06 6.9875701e-07 -507.02628 0 1835200 -507.02628 -507.02628 6.92174e-09 1.8402328e-09 7.0897864e-08 -5.1972877e-08 -507.02628 0 1835223 -507.02628 -507.02628 2.1147175e-09 -1.7751994e-08 2.0938026e-09 2.2002344e-08 -507.02628 0 Loop time of 1.92934 on 1 procs for 789 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.02601664 -507.026282229 -507.026282229 Force two-norm initial, final = 0.230281 2.25725e-11 Force max component initial, final = 0.157553 1.74064e-11 Final line search alpha, max atom move = 1 1.74064e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7196 | 1.7196 | 1.7196 | 0.0 | 89.13 Neigh | 0.044875 | 0.044875 | 0.044875 | 0.0 | 2.33 Comm | 0.039991 | 0.039991 | 0.039991 | 0.0 | 2.07 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.05 Other | | 0.1236 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 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 : 1835223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835223 -507.07429 -507.07429 1.0687478 339.80896 -8.5416098 -328.06111 -507.07429 0 1835300 -507.07498 -507.07498 -30.329954 -62.39784 -16.653208 -11.938815 -507.07498 0 1835400 -507.07499 -507.07499 -1.9087762 -3.0097529 -0.1855102 -2.5310656 -507.07499 0 1835500 -507.07499 -507.07499 -1.7280876 -2.2837578 -1.5865889 -1.3139162 -507.07499 0 1835600 -507.07499 -507.07499 0.25912206 0.37372475 0.42469864 -0.021057227 -507.07499 0 1835700 -507.07499 -507.07499 0.034489648 0.041823927 0.035248087 0.02639693 -507.07499 0 1835800 -507.07499 -507.07499 0.0028472554 -0.0051079276 -0.0038169131 0.017466607 -507.07499 0 1835900 -507.07499 -507.07499 0.0036356404 0.01003201 -0.028019671 0.028894583 -507.07499 0 1835965 -507.07499 -507.07499 -0.01406341 -0.01162898 -0.0091006485 -0.021460601 -507.07499 0 Loop time of 1.77914 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.074289156 -507.074988453 -507.074988453 Force two-norm initial, final = 0.38891 2.06383e-05 Force max component initial, final = 0.268802 1.69761e-05 Final line search alpha, max atom move = 1 1.69761e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6014 | 1.6014 | 1.6014 | 0.0 | 90.01 Neigh | 0.024814 | 0.024814 | 0.024814 | 0.0 | 1.39 Comm | 0.036525 | 0.036525 | 0.036525 | 0.0 | 2.05 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.05 Other | | 0.1153 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 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 : 1835965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835965 -507.14392 -507.14392 13.314755 490.70546 5.9451253 -456.70632 -507.14392 0 1836000 -507.14508 -507.14508 16.699485 -6.9933129 87.163382 -30.071613 -507.14508 0 1836100 -507.14519 -507.14519 -24.533103 -5.3337375 -28.446425 -39.819147 -507.14519 0 1836200 -507.1452 -507.1452 0.3007145 -0.075254299 1.4166386 -0.43924078 -507.1452 0 1836300 -507.1452 -507.1452 0.52312225 -0.45660436 2.9518955 -0.92592435 -507.1452 0 1836400 -507.1452 -507.1452 -0.0069412204 -0.0054656576 -0.017617817 0.0022598134 -507.1452 0 1836500 -507.1452 -507.1452 0.0052151844 0.0066581185 0.002399564 0.0065878706 -507.1452 0 1836600 -507.1452 -507.1452 0.00012581345 0.0016092124 0.00081055898 -0.002042331 -507.1452 0 1836700 -507.1452 -507.1452 -8.1369229e-05 -8.2809832e-05 -8.7341851e-05 -7.3956003e-05 -507.1452 0 1836800 -507.1452 -507.1452 -1.4391269e-08 -1.2193769e-08 -4.4561314e-09 -2.6523907e-08 -507.1452 0 1836884 -507.1452 -507.1452 1.8257956e-09 2.400329e-09 1.9538874e-09 1.1231704e-09 -507.1452 0 Loop time of 2.26703 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.143917304 -507.145202795 -507.145202795 Force two-norm initial, final = 0.549942 3.32565e-12 Force max component initial, final = 0.388103 1.89781e-12 Final line search alpha, max atom move = 1 1.89781e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9811 | 1.9811 | 1.9811 | 0.0 | 87.39 Neigh | 0.091551 | 0.091551 | 0.091551 | 0.0 | 4.04 Comm | 0.048878 | 0.048878 | 0.048878 | 0.0 | 2.16 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.05 Other | | 0.1441 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 104 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 : 1836884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836884 -507.23371 -507.23371 14.875429 601.00715 27.290982 -583.67184 -507.23371 0 1836900 -507.23543 -507.23543 -52.847481 -26.654332 -109.41486 -22.473252 -507.23543 0 1837000 -507.23574 -507.23574 -5.5696049 -5.7177344 -7.2553012 -3.735779 -507.23574 0 1837100 -507.23574 -507.23574 0.31582666 -1.4559364 0.93452259 1.4688938 -507.23574 0 1837200 -507.23574 -507.23574 -1.4672006 -0.73063771 -1.9694778 -1.7014864 -507.23574 0 1837300 -507.23574 -507.23574 -0.072867368 0.0021209102 -0.089019372 -0.13170364 -507.23574 0 1837400 -507.23574 -507.23574 0.016195395 0.035003408 -0.076555609 0.090138386 -507.23574 0 1837500 -507.23574 -507.23574 0.0018913455 0.028154438 -0.0010292504 -0.021451151 -507.23574 0 1837600 -507.23574 -507.23574 4.0370666e-05 4.4288675e-05 3.9556939e-05 3.7266385e-05 -507.23574 0 1837700 -507.23574 -507.23574 -3.5965313e-07 1.4692514e-06 -1.983108e-06 -5.6510281e-07 -507.23574 0 1837795 -507.23574 -507.23574 3.5803005e-09 6.0879885e-09 5.1375428e-09 -4.8462995e-10 -507.23574 0 Loop time of 2.23511 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.233709114 -507.235737761 -507.235737761 Force two-norm initial, final = 0.68798 8.87947e-12 Force max component initial, final = 0.475248 4.81219e-12 Final line search alpha, max atom move = 1 4.81219e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9931 | 1.9931 | 1.9931 | 0.0 | 89.17 Neigh | 0.048924 | 0.048924 | 0.048924 | 0.0 | 2.19 Comm | 0.046619 | 0.046619 | 0.046619 | 0.0 | 2.09 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.05 Other | | 0.145 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 55 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 : 1837795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837795 -507.34154 -507.34154 -11.565881 645.45208 47.751978 -727.9017 -507.34154 0 1837800 -507.34367 -507.34367 -99.383376 17.170034 -269.30379 -46.016372 -507.34367 0 1837900 -507.34454 -507.34454 -1.2554005 11.053421 -7.6032373 -7.2163847 -507.34454 0 1838000 -507.34454 -507.34454 -0.16305916 0.31738093 0.32238951 -1.1289479 -507.34454 0 1838100 -507.34454 -507.34454 -0.021791931 -0.14254706 -0.12330425 0.20047552 -507.34454 0 1838200 -507.34454 -507.34454 0.0025066729 -0.012877239 0.00041018504 0.019987072 -507.34454 0 1838300 -507.34454 -507.34454 8.299293e-05 0.00037375336 0.0002087061 -0.00033348067 -507.34454 0 1838400 -507.34454 -507.34454 1.4459288e-05 -1.998067e-05 8.8844155e-05 -2.548562e-05 -507.34454 0 1838500 -507.34454 -507.34454 -2.5250634e-08 5.381912e-09 -5.4852971e-08 -2.6280844e-08 -507.34454 0 1838600 -507.34454 -507.34454 4.371351e-08 7.6629383e-08 1.9732961e-08 3.4778186e-08 -507.34454 0 1838693 -507.34454 -507.34454 6.5021147e-11 1.3750065e-09 1.5674629e-10 -1.3366894e-09 -507.34454 0 Loop time of 2.19225 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.341535593 -507.344544715 -507.344544715 Force two-norm initial, final = 0.802106 2.41333e-12 Force max component initial, final = 0.575461 1.08656e-12 Final line search alpha, max atom move = 1 1.08656e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9593 | 1.9593 | 1.9593 | 0.0 | 89.37 Neigh | 0.043602 | 0.043602 | 0.043602 | 0.0 | 1.99 Comm | 0.045458 | 0.045458 | 0.045458 | 0.0 | 2.07 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.05 Other | | 0.1424 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 1838693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838693 -507.46519 -507.46519 -83.806903 613.16702 64.3742 -928.96193 -507.46519 0 1838700 -507.46829 -507.46829 13.979925 -62.460311 163.61849 -59.218403 -507.46829 0 1838800 -507.46962 -507.46962 8.5252118 7.5003839 18.351492 -0.27624086 -507.46962 0 1838900 -507.46963 -507.46963 -0.18813619 -1.337326 -1.8321393 2.6050567 -507.46963 0 1839000 -507.46963 -507.46963 -0.42838964 -2.0717255 -0.25030543 1.036862 -507.46963 0 1839100 -507.46963 -507.46963 -0.030445933 -0.25150005 0.080781047 0.079381203 -507.46963 0 1839200 -507.46963 -507.46963 0.0018544249 0.0010888258 -0.0011785564 0.0056530052 -507.46963 0 1839300 -507.46963 -507.46963 2.179581e-05 -0.00027791562 -0.00060304519 0.00094634824 -507.46963 0 1839400 -507.46963 -507.46963 2.7851815e-06 1.8975563e-06 3.4008598e-06 3.0571285e-06 -507.46963 0 1839500 -507.46963 -507.46963 8.3860105e-09 3.357225e-09 2.5080575e-08 -3.2797686e-09 -507.46963 0 1839600 -507.46963 -507.46963 7.3650996e-11 -5.1966953e-09 3.6721105e-09 1.7455378e-09 -507.46963 0 1839604 -507.46963 -507.46963 6.1577359e-10 -2.4539856e-09 -5.4510262e-10 4.846409e-09 -507.46963 0 Loop time of 2.28466 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.465186413 -507.469634107 -507.469634107 Force two-norm initial, final = 0.921115 5.83053e-12 Force max component initial, final = 0.734225 3.83075e-12 Final line search alpha, max atom move = 1 3.83075e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9788 | 1.9788 | 1.9788 | 0.0 | 86.61 Neigh | 0.11001 | 0.11001 | 0.11001 | 0.0 | 4.82 Comm | 0.050164 | 0.050164 | 0.050164 | 0.0 | 2.20 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.06 Other | | 0.1442 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 121 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 : 1839604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839604 -507.60352 -507.60352 -189.84431 527.91398 77.7793 -1175.2262 -507.60352 0 1839700 -507.60974 -507.60974 38.908999 40.732111 68.145145 7.8497415 -507.60974 0 1839800 -507.60982 -507.60982 -0.54875699 3.25445 -1.8337139 -3.067007 -507.60982 0 1839900 -507.60982 -507.60982 -3.4855345 -3.1583882 4.7309592 -12.029174 -507.60982 0 1840000 -507.60983 -507.60983 0.051438295 0.053413673 0.055126438 0.045774773 -507.60983 0 1840100 -507.60983 -507.60983 8.4545471e-05 8.0035937e-05 7.2992506e-05 0.00010060797 -507.60983 0 1840200 -507.60983 -507.60983 4.3383721e-07 2.2046261e-06 -1.9255998e-06 1.0224853e-06 -507.60983 0 1840300 -507.60983 -507.60983 -1.6528103e-09 -1.7046818e-09 8.7326106e-10 -4.1270103e-09 -507.60983 0 1840387 -507.60983 -507.60983 4.8715403e-09 9.118081e-09 2.8986071e-10 5.2066793e-09 -507.60983 0 Loop time of 1.98106 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 = -507.603524924 -507.609826433 -507.609826433 Force two-norm initial, final = 1.06671 9.62281e-12 Force max component initial, final = 0.928569 7.20032e-12 Final line search alpha, max atom move = 1 7.20032e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6656 | 1.6656 | 1.6656 | 0.0 | 84.08 Neigh | 0.14693 | 0.14693 | 0.14693 | 0.0 | 7.42 Comm | 0.045788 | 0.045788 | 0.045788 | 0.0 | 2.31 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.05 Other | | 0.1215 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 1840387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840387 -507.75634 -507.75634 -296.04513 411.93152 75.02596 -1375.0929 -507.75634 0 1840400 -507.76281 -507.76281 64.891905 -20.83133 93.538626 121.96842 -507.76281 0 1840500 -507.76425 -507.76425 15.993277 16.275191 43.934438 -12.229799 -507.76425 0 1840600 -507.76429 -507.76429 -7.0172749 -3.0301831 -3.1943545 -14.827287 -507.76429 0 1840700 -507.76429 -507.76429 -0.24686584 -0.79306155 0.55790474 -0.50544072 -507.76429 0 1840800 -507.76429 -507.76429 -0.20144593 -0.87742885 0.25210532 0.020985723 -507.76429 0 1840900 -507.76429 -507.76429 -0.00031478104 -0.00046683819 -0.00018365909 -0.00029384586 -507.76429 0 1841000 -507.76429 -507.76429 -9.3997672e-07 1.3694216e-05 -6.0278871e-06 -1.0486259e-05 -507.76429 0 1841100 -507.76429 -507.76429 1.3310948e-06 9.25713e-07 6.8567243e-07 2.381899e-06 -507.76429 0 1841200 -507.76429 -507.76429 -1.7338329e-09 -1.6121678e-09 -6.3121261e-09 2.7227951e-09 -507.76429 0 1841300 -507.76429 -507.76429 5.5978824e-09 6.8554067e-09 4.7092623e-09 5.2289783e-09 -507.76429 0 1841340 -507.76429 -507.76429 5.406021e-09 2.6896129e-09 3.5716044e-09 9.9568457e-09 -507.76429 0 Loop time of 2.47345 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.75634138 -507.764291053 -507.764291053 Force two-norm initial, final = 1.18864 8.74782e-12 Force max component initial, final = 1.08607 7.86496e-12 Final line search alpha, max atom move = 1 7.86496e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0527 | 2.0527 | 2.0527 | 0.0 | 82.99 Neigh | 0.20883 | 0.20883 | 0.20883 | 0.0 | 8.44 Comm | 0.058349 | 0.058349 | 0.058349 | 0.0 | 2.36 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.05 Other | | 0.152 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 221 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 : 1841340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841340 -507.92276 -507.92276 -392.40585 235.84445 50.487124 -1463.5491 -507.92276 0 1841400 -507.93041 -507.93041 63.190002 117.75817 -93.655432 165.46727 -507.93041 0 1841500 -507.93078 -507.93078 -31.663716 -30.020154 -3.3077541 -61.663242 -507.93078 0 1841600 -507.93083 -507.93083 -8.3265985 1.6273778 -4.6075993 -21.999574 -507.93083 0 1841700 -507.93084 -507.93084 1.010062 -0.26644882 0.9559276 2.3407072 -507.93084 0 1841800 -507.93084 -507.93084 0.22200038 0.4074449 0.54952875 -0.2909725 -507.93084 0 1841900 -507.93084 -507.93084 0.22976188 0.18288521 0.28728309 0.21911733 -507.93084 0 1842000 -507.93084 -507.93084 0.0014311228 -0.0013204914 0.0010691374 0.0045447226 -507.93084 0 1842100 -507.93084 -507.93084 -1.704761e-06 -1.4449825e-05 1.064463e-05 -1.3090874e-06 -507.93084 0 1842200 -507.93084 -507.93084 -1.5002325e-08 -1.2161667e-08 -1.7674708e-08 -1.51706e-08 -507.93084 0 1842250 -507.93084 -507.93084 -1.4535721e-09 -1.7431385e-09 -3.7025451e-09 1.0849672e-09 -507.93084 0 Loop time of 2.49189 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.922762777 -507.930841629 -507.930841629 Force two-norm initial, final = 1.22872 3.91117e-12 Force max component initial, final = 1.15544 2.92196e-12 Final line search alpha, max atom move = 1 2.92196e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9449 | 1.9449 | 1.9449 | 0.0 | 78.05 Neigh | 0.33809 | 0.33809 | 0.33809 | 0.0 | 13.57 Comm | 0.063937 | 0.063937 | 0.063937 | 0.0 | 2.57 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.05 Other | | 0.1435 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 Neighbor list builds = 378 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842250 -508.09201 -508.09201 -282.78967 168.31758 166.9249 -1183.6115 -508.09201 0 1842300 -508.0961 -508.0961 -0.65396552 9.0851395 16.777604 -27.82464 -508.0961 0 1842400 -508.09632 -508.09632 -1.8325402 6.6961409 5.0113345 -17.205096 -508.09632 0 1842500 -508.09633 -508.09633 1.4541169 -6.3522386 2.3801766 8.3344127 -508.09633 0 1842600 -508.09633 -508.09633 2.711927 1.9951604 6.0154712 0.12514934 -508.09633 0 1842700 -508.09633 -508.09633 -0.98046305 -1.1013272 -0.69697058 -1.1430914 -508.09633 0 1842800 -508.09633 -508.09633 -0.050718057 -0.047357778 -0.025870996 -0.078925397 -508.09633 0 1842900 -508.09633 -508.09633 -0.0051275548 0.011366854 -0.0038202939 -0.022929225 -508.09633 0 1843000 -508.09633 -508.09633 0.010245079 0.013920328 0.0060493922 0.010765517 -508.09633 0 1843100 -508.09633 -508.09633 2.9649693e-09 1.2730355e-08 -2.6642572e-09 -1.1711894e-09 -508.09633 0 1843185 -508.09633 -508.09633 -2.8042566e-09 4.0135991e-09 -8.9232261e-09 -3.5031427e-09 -508.09633 0 Loop time of 2.36801 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.092009834 -508.096332699 -508.096332699 Force two-norm initial, final = 0.996726 1.23866e-11 Force max component initial, final = 0.934079 7.04007e-12 Final line search alpha, max atom move = 1 7.04007e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0189 | 2.0189 | 2.0189 | 0.0 | 85.26 Neigh | 0.14598 | 0.14598 | 0.14598 | 0.0 | 6.16 Comm | 0.053615 | 0.053615 | 0.053615 | 0.0 | 2.26 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.01 Modify | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 0.05 Other | | 0.1481 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 Neighbor list builds = 163 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 : 1843185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843185 -508.24162 -508.24162 -211.63965 11.241711 293.45044 -939.61112 -508.24162 0 1843200 -508.24357 -508.24357 -33.7787 -82.642842 18.56953 -37.262788 -508.24357 0 1843300 -508.24387 -508.24387 -23.866507 -20.474836 -7.1373897 -43.987294 -508.24387 0 1843400 -508.24388 -508.24388 -2.2571077 -1.5146767 -1.7106832 -3.5459632 -508.24388 0 1843500 -508.24388 -508.24388 1.008839 1.5798295 2.058167 -0.61147962 -508.24388 0 1843600 -508.24388 -508.24388 -0.022528692 -0.073987564 0.044514272 -0.038112784 -508.24388 0 1843700 -508.24388 -508.24388 -0.00079436829 0.0017482373 -0.0026532883 -0.0014780539 -508.24388 0 1843800 -508.24388 -508.24388 -4.7693429e-05 -0.00011427162 7.8495297e-05 -0.00010730397 -508.24388 0 1843900 -508.24388 -508.24388 -8.7677861e-06 3.3578661e-05 -5.0308062e-05 -9.573957e-06 -508.24388 0 1844000 -508.24388 -508.24388 -7.2300875e-10 -4.5172749e-09 2.3443628e-08 -2.109538e-08 -508.24388 0 1844089 -508.24388 -508.24388 -4.0459842e-09 -4.1555227e-09 -5.0205752e-09 -2.9618546e-09 -508.24388 0 Loop time of 2.24423 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.241620481 -508.243879258 -508.243879258 Force two-norm initial, final = 0.804861 6.47838e-12 Force max component initial, final = 0.741375 3.96026e-12 Final line search alpha, max atom move = 1 3.96026e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9207 | 1.9207 | 1.9207 | 0.0 | 85.58 Neigh | 0.13215 | 0.13215 | 0.13215 | 0.0 | 5.89 Comm | 0.050114 | 0.050114 | 0.050114 | 0.0 | 2.23 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.05 Other | | 0.1399 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844089 -508.36361 -508.36361 -263.13741 -282.92924 349.53886 -856.02185 -508.36361 0 1844100 -508.36503 -508.36503 33.065772 -17.521162 -81.675891 198.39437 -508.36503 0 1844200 -508.36534 -508.36534 0.58160763 1.9147606 1.494451 -1.6643887 -508.36534 0 1844300 -508.36534 -508.36534 0.82990008 -2.8666763 2.8294639 2.5269126 -508.36534 0 1844400 -508.36534 -508.36534 -0.4903418 1.3010143 -2.8271638 0.055124076 -508.36534 0 1844500 -508.36534 -508.36534 -0.049652429 -0.066443633 -0.041285847 -0.041227808 -508.36534 0 1844600 -508.36534 -508.36534 -0.0040885893 -0.0078191444 0.00094098168 -0.0053876053 -508.36534 0 1844700 -508.36534 -508.36534 -8.2481884e-06 -0.00013022233 0.00013941546 -3.3937696e-05 -508.36534 0 1844800 -508.36534 -508.36534 -1.8832338e-07 -4.5320624e-07 -1.2119895e-07 9.4350356e-09 -508.36534 0 1844900 -508.36534 -508.36534 -1.7926572e-09 -4.3534218e-09 2.17374e-09 -3.1982898e-09 -508.36534 0 1844913 -508.36534 -508.36534 1.6636573e-09 1.9716295e-09 6.1025298e-10 2.4090895e-09 -508.36534 0 Loop time of 2.01225 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.363610675 -508.365343883 -508.365343883 Force two-norm initial, final = 0.782655 4.84042e-12 Force max component initial, final = 0.67534 1.90082e-12 Final line search alpha, max atom move = 1 1.90082e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7982 | 1.7982 | 1.7982 | 0.0 | 89.36 Neigh | 0.038092 | 0.038092 | 0.038092 | 0.0 | 1.89 Comm | 0.042051 | 0.042051 | 0.042051 | 0.0 | 2.09 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.05 Other | | 0.1326 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37206 ave 37206 max 37206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37206 Ave neighs/atom = 320.741 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844913 -508.45603 -508.45603 -304.08354 -530.46557 377.03876 -758.82382 -508.45603 0 1845000 -508.45744 -508.45744 -5.1523266 -4.2617833 -0.94719197 -10.248004 -508.45744 0 1845100 -508.45745 -508.45745 0.18541032 -1.7874585 -0.72372431 3.0674138 -508.45745 0 1845200 -508.45745 -508.45745 0.083446788 -0.44401474 0.39701648 0.29733862 -508.45745 0 1845300 -508.45745 -508.45745 -0.0022499316 -0.11221118 -0.035170846 0.14063224 -508.45745 0 1845400 -508.45745 -508.45745 3.3636334e-06 -0.00012810575 -5.7078446e-05 0.00019527509 -508.45745 0 1845500 -508.45745 -508.45745 2.7383029e-09 7.1131867e-09 -1.1054288e-08 1.2156011e-08 -508.45745 0 1845600 -508.45745 -508.45745 5.9502712e-09 4.2081217e-09 8.989326e-09 4.653366e-09 -508.45745 0 1845628 -508.45745 -508.45745 1.3124403e-08 1.2765065e-08 1.1813095e-08 1.4795047e-08 -508.45745 0 Loop time of 1.74676 on 1 procs for 715 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.456028657 -508.457451044 -508.457451044 Force two-norm initial, final = 0.802615 1.82798e-11 Force max component initial, final = 0.598571 1.16712e-11 Final line search alpha, max atom move = 1 1.16712e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5517 | 1.5517 | 1.5517 | 0.0 | 88.83 Neigh | 0.043397 | 0.043397 | 0.043397 | 0.0 | 2.48 Comm | 0.036925 | 0.036925 | 0.036925 | 0.0 | 2.11 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.05 Other | | 0.1136 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37174 ave 37174 max 37174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37174 Ave neighs/atom = 320.466 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845628 -508.51683 -508.51683 -258.50969 -634.72056 411.14304 -551.95153 -508.51683 0 1845700 -508.51769 -508.51769 1.8659861 20.554108 2.5110521 -17.467201 -508.51769 0 1845800 -508.5177 -508.5177 -0.0050913527 0.090738472 -0.40157299 0.29556046 -508.5177 0 1845900 -508.5177 -508.5177 -0.39355764 0.021148433 -0.58731567 -0.6145057 -508.5177 0 1846000 -508.5177 -508.5177 0.0034121479 -0.014121425 0.01675987 0.007597998 -508.5177 0 1846100 -508.5177 -508.5177 6.8705763e-07 6.9816032e-07 1.3665313e-06 -3.5187192e-09 -508.5177 0 1846200 -508.5177 -508.5177 -1.2421778e-08 -9.4287861e-09 -1.7015126e-08 -1.0821423e-08 -508.5177 0 1846300 -508.5177 -508.5177 1.2111944e-09 -1.9860864e-09 6.1963798e-09 -5.7671021e-10 -508.5177 0 1846342 -508.5177 -508.5177 2.518184e-09 4.5896333e-09 -4.2974775e-09 7.262396e-09 -508.5177 0 Loop time of 1.72575 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 = -508.516834993 -508.517700108 -508.517700108 Force two-norm initial, final = 0.74645 7.68169e-12 Force max component initial, final = 0.500592 5.72781e-12 Final line search alpha, max atom move = 1 5.72781e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5356 | 1.5356 | 1.5356 | 0.0 | 88.98 Neigh | 0.039193 | 0.039193 | 0.039193 | 0.0 | 2.27 Comm | 0.036602 | 0.036602 | 0.036602 | 0.0 | 2.12 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.06 Other | | 0.1132 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37146 ave 37146 max 37146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37146 Ave neighs/atom = 320.224 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 : 1846342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846342 -508.54385 -508.54385 -126.4035 -593.49458 463.73431 -249.45024 -508.54385 0 1846400 -508.54414 -508.54414 -25.314583 -20.664118 -31.25138 -24.028249 -508.54414 0 1846500 -508.54415 -508.54415 -0.86100078 -1.6261209 -0.61906787 -0.33781359 -508.54415 0 1846600 -508.54415 -508.54415 -1.3240112 -1.4414297 -1.0931982 -1.4374056 -508.54415 0 1846700 -508.54415 -508.54415 0.13864246 0.13172212 0.14230528 0.14189999 -508.54415 0 1846800 -508.54415 -508.54415 -9.9696178e-05 -0.00044728143 -0.00018747139 0.00033566429 -508.54415 0 1846900 -508.54415 -508.54415 -2.5625203e-07 -1.0820431e-07 -5.6257014e-07 -9.7981634e-08 -508.54415 0 1847000 -508.54415 -508.54415 4.3070142e-10 7.9106033e-10 1.201632e-09 -7.0058812e-10 -508.54415 0 1847026 -508.54415 -508.54415 1.610833e-08 2.4492826e-08 9.0645652e-09 1.4767598e-08 -508.54415 0 Loop time of 1.64789 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.543854883 -508.544151109 -508.544151109 Force two-norm initial, final = 0.627875 2.3739e-11 Force max component initial, final = 0.46801 1.9318e-11 Final line search alpha, max atom move = 1 1.9318e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.463 | 1.463 | 1.463 | 0.0 | 88.78 Neigh | 0.04223 | 0.04223 | 0.04223 | 0.0 | 2.56 Comm | 0.034617 | 0.034617 | 0.034617 | 0.0 | 2.10 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.05 Other | | 0.107 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847026 -508.53688 -508.53688 27.534436 -495.41133 526.79728 51.217357 -508.53688 0 1847100 -508.53701 -508.53701 1.7428603 0.67425063 4.3327866 0.22154358 -508.53701 0 1847200 -508.53701 -508.53701 0.082394944 -0.067369957 -0.022957536 0.33751232 -508.53701 0 1847300 -508.53701 -508.53701 2.7205234e-05 -3.9214991e-05 0.00027530724 -0.00015447654 -508.53701 0 1847400 -508.53701 -508.53701 1.8959792e-06 1.8980503e-06 1.8679286e-06 1.9219589e-06 -508.53701 0 1847500 -508.53701 -508.53701 -3.2893987e-08 -5.0570565e-08 -2.3294002e-08 -2.4817393e-08 -508.53701 0 1847584 -508.53701 -508.53701 -3.3649231e-09 -9.802479e-10 -1.0408727e-09 -8.0736489e-09 -508.53701 0 Loop time of 1.28924 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.536876522 -508.537007456 -508.537007456 Force two-norm initial, final = 0.571938 7.02624e-12 Force max component initial, final = 0.415385 6.36616e-12 Final line search alpha, max atom move = 1 6.36616e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1711 | 1.1711 | 1.1711 | 0.0 | 90.84 Neigh | 0.0072157 | 0.0072157 | 0.0072157 | 0.0 | 0.56 Comm | 0.026049 | 0.026049 | 0.026049 | 0.0 | 2.02 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.05 Other | | 0.08403 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 8 Dangerous builds = 4 All done Total wall time: 1:17:04 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 Created orthogonal box = (0 0 0) to (4.3088 2.48769 117.809) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74507 4.97537 6.09356 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 1 1 25 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) = 4.417 | 4.417 | 4.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -507.54872 -507.54872 2993.8544 -1944.2483 -1944.2483 12870.06 -507.54872 0 100 -507.93564 -507.93564 -19.968708 -21.857494 4.2932139 -42.341844 -507.93564 0 200 -507.93906 -507.93906 -8.0259711 -13.199713 6.8618789 -17.740079 -507.93906 0 300 -507.93942 -507.93942 -8.0191102 -6.1507143 -12.486005 -5.4206113 -507.93942 0 400 -507.93942 -507.93942 0.84960002 -0.63798443 7.2248654 -4.0380809 -507.93942 0 500 -508.4546 -508.4546 904.16547 -831.84977 1120.6315 2423.7147 -508.4546 0 600 -508.61881 -508.61881 354.1647 1059.2633 -4.3180269 7.548782 -508.61881 0 700 -508.65297 -508.65297 1238.9902 1309.63 2197.5561 209.78467 -508.65297 0 800 -508.66688 -508.66688 -205.56023 -214.54672 29.942784 -432.07674 -508.66688 0 900 -508.68185 -508.68185 -291.07777 -442.36297 -117.03478 -313.83556 -508.68185 0 1000 -508.68259 -508.68259 58.812009 60.935296 3.8185394 111.68219 -508.68259 0 1100 -508.6828 -508.6828 -30.812189 -0.76728669 -52.758576 -38.910704 -508.6828 0 1200 -508.68288 -508.68288 -65.37125 -50.197642 -85.318937 -60.597171 -508.68288 0 1300 -508.68289 -508.68289 -0.0047292463 0.15616027 -0.38858337 0.21823536 -508.68289 0 1400 -508.6829 -508.6829 -0.68565484 0.083643277 -1.0329792 -1.1076286 -508.6829 0 1500 -508.6829 -508.6829 0.12606348 1.0774766 -2.2057209 1.5064347 -508.6829 0 1600 -508.6829 -508.6829 -0.5344605 -0.28488807 -0.37401824 -0.94447517 -508.6829 0 1700 -508.6829 -508.6829 0.19037791 0.27387259 -0.054747356 0.35200849 -508.6829 0 1800 -508.6829 -508.6829 -0.0023354269 0.020196983 0.051491431 -0.078694695 -508.6829 0 1900 -508.6829 -508.6829 -0.00021039455 -0.00067597674 -0.0016686319 0.001713425 -508.6829 0 2000 -508.6829 -508.6829 -0.014980313 -0.039264756 0.0151929 -0.020869085 -508.6829 0 2100 -508.6829 -508.6829 -0.00010367574 0.00051291589 -0.0024417155 0.0016177724 -508.6829 0 2200 -508.6829 -508.6829 -9.267602e-06 8.1939022e-05 -2.5009649e-05 -8.4732179e-05 -508.6829 0 2300 -508.6829 -508.6829 2.2929937e-06 3.560533e-06 4.1000513e-06 -7.8160307e-07 -508.6829 0 2400 -508.6829 -508.6829 -3.5013648e-08 -4.449555e-08 -2.858733e-08 -3.1958063e-08 -508.6829 0 2500 -508.6829 -508.6829 3.2609955e-08 2.4030155e-08 4.7570783e-08 2.6228928e-08 -508.6829 0 2600 -508.6829 -508.6829 1.5048592e-09 -9.6290501e-09 -1.3588838e-08 2.7732466e-08 -508.6829 0 2700 -508.6829 -508.6829 -8.1000265e-09 -8.5397231e-09 -1.2936865e-08 -2.8234916e-09 -508.6829 0 2759 -508.6829 -508.6829 -4.5503028e-09 2.2704352e-09 -1.2726868e-08 -3.1944753e-09 -508.6829 0 Loop time of 5.90471 on 1 procs for 2759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.54871834 -508.682896489 -508.682896489 Force two-norm initial, final = 11.5076 1.1495e-11 Force max component initial, final = 10.1438 1.00546e-11 Final line search alpha, max atom move = 1 1.00546e-11 Iterations, force evaluations = 2759 5516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9676 | 4.9676 | 4.9676 | 0.0 | 84.13 Neigh | 0.46209 | 0.46209 | 0.46209 | 0.0 | 7.83 Comm | 0.13717 | 0.13717 | 0.13717 | 0.0 | 2.32 Output | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3373 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37102 ave 37102 max 37102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37102 Ave neighs/atom = 319.845 Neighbor list builds = 614 Dangerous builds = 345 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2759 -508.52597 -508.52597 317.8584 -4346.0212 4454.9131 844.68335 -508.52597 0 2800 -508.54318 -508.54318 -127.97002 -183.23009 -108.08638 -92.593588 -508.54318 0 2900 -508.54447 -508.54447 -60.743672 -102.63406 -73.129205 -6.4677477 -508.54447 0 3000 -508.54483 -508.54483 -38.366687 -65.258739 -83.805393 33.96407 -508.54483 0 3100 -508.54512 -508.54512 -27.828833 -50.48251 -53.548903 20.544914 -508.54512 0 3200 -508.54526 -508.54526 14.708614 46.742102 7.483039 -10.0993 -508.54526 0 3300 -508.54541 -508.54541 -22.400092 -35.148441 -29.463286 -2.5885505 -508.54541 0 3400 -508.54545 -508.54545 7.4442641 13.673794 12.316251 -3.6572534 -508.54545 0 3500 -508.54546 -508.54546 3.9436144 4.5304559 4.8573226 2.4430646 -508.54546 0 3600 -508.54547 -508.54547 -2.7740789 -3.2872726 -2.2874828 -2.7474813 -508.54547 0 3700 -508.54547 -508.54547 -1.712573 -1.2229595 -0.84474832 -3.0700113 -508.54547 0 3800 -508.54547 -508.54547 -1.1969399 -1.8128087 -0.45490349 -1.3231074 -508.54547 0 3900 -508.54547 -508.54547 0.074538058 -0.012125664 -0.0221351 0.25787494 -508.54547 0 4000 -508.54547 -508.54547 0.18068831 0.22212725 0.14024813 0.17968955 -508.54547 0 4100 -508.54547 -508.54547 -0.064386492 -0.076355766 0.017291485 -0.13409519 -508.54547 0 4200 -508.54547 -508.54547 -0.026847739 -0.020796444 0.077424346 -0.13717112 -508.54547 0 4300 -508.54547 -508.54547 -0.069338434 -0.071030253 -0.059081618 -0.077903431 -508.54547 0 4400 -508.54547 -508.54547 -0.0026320715 -0.0035843327 -0.00086501496 -0.0034468668 -508.54547 0 4500 -508.54547 -508.54547 -3.4145235e-05 -3.7696222e-05 -2.4498034e-05 -4.0241449e-05 -508.54547 0 4600 -508.54547 -508.54547 -0.00021497867 -0.00030471013 -5.9159864e-05 -0.00028106601 -508.54547 0 4700 -508.54547 -508.54547 -3.6913368e-06 -3.6422882e-06 -3.7032377e-06 -3.7284845e-06 -508.54547 0 4800 -508.54547 -508.54547 -2.7086135e-07 -2.4249282e-07 -6.4902295e-07 7.8931716e-08 -508.54547 0 4900 -508.54547 -508.54547 -8.7006216e-10 4.1304904e-09 -1.5623997e-08 8.8833199e-09 -508.54547 0 4993 -508.54547 -508.54547 -8.9683555e-09 7.5356268e-09 -9.4252077e-09 -2.5015486e-08 -508.54547 0 Loop time of 5.0782 on 1 procs for 2234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.525969831 -508.54546797 -508.54546797 Force two-norm initial, final = 4.95577 2.80904e-11 Force max component initial, final = 3.51197 1.97182e-11 Final line search alpha, max atom move = 1 1.97182e-11 Iterations, force evaluations = 2234 4468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1794 | 4.1794 | 4.1794 | 0.0 | 82.30 Neigh | 0.49454 | 0.49454 | 0.49454 | 0.0 | 9.74 Comm | 0.12156 | 0.12156 | 0.12156 | 0.0 | 2.39 Output | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2822 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 633 Dangerous builds = 410 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4993 -508.54502 -508.54502 1.695232 -82.662256 84.716439 3.0315134 -508.54502 0 5000 -508.54503 -508.54503 0.71052682 0.77961831 0.87014315 0.48181898 -508.54503 0 5100 -508.54503 -508.54503 0.18404617 -0.039385053 -0.030154982 0.62167854 -508.54503 0 5200 -508.54503 -508.54503 0.00094964803 -0.00029830227 0.00074717635 0.00240007 -508.54503 0 5300 -508.54503 -508.54503 4.2279058e-06 3.0632636e-06 -1.2335144e-06 1.0853968e-05 -508.54503 0 5379 -508.54503 -508.54503 3.5922007e-07 3.991339e-07 3.360561e-07 3.4247019e-07 -508.54503 0 Loop time of 0.785152 on 1 procs for 386 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 = -508.545022311 -508.545025773 -508.545025773 Force two-norm initial, final = 0.093405 7.79604e-10 Force max component initial, final = 0.0667995 3.14734e-10 Final line search alpha, max atom move = 1 3.14734e-10 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71902 | 0.71902 | 0.71902 | 0.0 | 91.58 Neigh | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.17 Comm | 0.016259 | 0.016259 | 0.016259 | 0.0 | 2.07 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.06 Other | | 0.048 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5379 -508.5437 -508.5437 5.5011 -80.087961 86.394939 10.196322 -508.5437 0 5400 -508.54371 -508.54371 0.7666473 -0.023864472 0.86131797 1.4624884 -508.54371 0 5500 -508.54371 -508.54371 -0.069871619 -0.22313404 -0.066193712 0.079712892 -508.54371 0 5600 -508.54371 -508.54371 -0.067470575 -0.062330292 -0.02039688 -0.11968455 -508.54371 0 5700 -508.54371 -508.54371 -0.0014706451 0.00098948972 0.01160901 -0.017010435 -508.54371 0 5800 -508.54371 -508.54371 -1.6709203e-06 -0.00014042019 0.00015161784 -1.6210416e-05 -508.54371 0 5900 -508.54371 -508.54371 -9.1344251e-08 2.8794659e-07 -4.374128e-07 -1.2456654e-07 -508.54371 0 6000 -508.54371 -508.54371 1.9226926e-09 -1.4343373e-10 5.5123154e-09 3.9919615e-10 -508.54371 0 6063 -508.54371 -508.54371 7.5712905e-09 9.8623068e-09 5.4704967e-09 7.3810679e-09 -508.54371 0 Loop time of 1.38161 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.543702502 -508.543706064 -508.543706064 Force two-norm initial, final = 0.0932926 1.07583e-11 Force max component initial, final = 0.0681231 7.77686e-12 Final line search alpha, max atom move = 1 7.77686e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2671 | 1.2671 | 1.2671 | 0.0 | 91.71 Neigh | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.10 Comm | 0.027709 | 0.027709 | 0.027709 | 0.0 | 2.01 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.06 Other | | 0.08458 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6063 -508.54152 -508.54152 9.0611931 -77.682572 88.051295 16.814856 -508.54152 0 6100 -508.54152 -508.54152 0.066085086 0.11874799 -0.13990538 0.21941265 -508.54152 0 6200 -508.54152 -508.54152 0.0072034796 0.0080805612 0.0080163055 0.005513572 -508.54152 0 6300 -508.54152 -508.54152 0.00021693308 0.0004903415 0.00012441929 3.6038434e-05 -508.54152 0 6400 -508.54152 -508.54152 2.4476427e-05 2.2067638e-05 4.3805759e-05 7.5558841e-06 -508.54152 0 6500 -508.54152 -508.54152 -5.1379609e-09 -5.1265438e-08 5.2539126e-08 -1.668757e-08 -508.54152 0 6600 -508.54152 -508.54152 1.414645e-08 -5.355512e-09 8.1579465e-09 3.9636915e-08 -508.54152 0 6700 -508.54152 -508.54152 -2.8202306e-09 -3.9292805e-09 1.2850634e-09 -5.8164747e-09 -508.54152 0 6726 -508.54152 -508.54152 3.2630616e-09 1.6619519e-09 4.5155194e-09 3.6117135e-09 -508.54152 0 Loop time of 1.31782 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.541516168 -508.541520019 -508.541520019 Force two-norm initial, final = 0.0936114 4.87303e-12 Force max component initial, final = 0.0694294 3.5604e-12 Final line search alpha, max atom move = 1 3.5604e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2097 | 1.2097 | 1.2097 | 0.0 | 91.79 Neigh | 0.0018749 | 0.0018749 | 0.0018749 | 0.0 | 0.14 Comm | 0.026051 | 0.026051 | 0.026051 | 0.0 | 1.98 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.05 Other | | 0.07934 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6726 -508.53848 -508.53848 12.347069 -75.480501 89.675305 22.846404 -508.53848 0 6800 -508.53848 -508.53848 -0.17386341 -0.97313734 0.41333823 0.038208888 -508.53848 0 6900 -508.53848 -508.53848 -0.096399658 -0.054031607 -0.16847296 -0.066694409 -508.53848 0 7000 -508.53848 -508.53848 -0.0038043297 -0.011554982 0.0061651649 -0.0060231721 -508.53848 0 7100 -508.53848 -508.53848 -1.8376307e-05 9.7603694e-05 -0.00041124423 0.00025851162 -508.53848 0 7200 -508.53848 -508.53848 -1.2904966e-07 -1.3978902e-07 -9.4348787e-08 -1.5301116e-07 -508.53848 0 7300 -508.53848 -508.53848 -3.8261134e-08 -6.0890094e-08 -4.3016775e-08 -1.0876532e-08 -508.53848 0 7321 -508.53848 -508.53848 -3.6060375e-09 -7.5200328e-09 -6.7247256e-09 3.4266458e-09 -508.53848 0 Loop time of 1.17667 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.538475525 -508.538479793 -508.538479793 Force two-norm initial, final = 0.0942768 9.35498e-12 Force max component initial, final = 0.0707103 5.92994e-12 Final line search alpha, max atom move = 1 5.92994e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.08 | 1.08 | 1.08 | 0.0 | 91.78 Neigh | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.12 Comm | 0.02338 | 0.02338 | 0.02338 | 0.0 | 1.99 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.05 Other | | 0.0712 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7321 -508.53459 -508.53459 15.338567 -73.507491 91.256803 28.266388 -508.53459 0 7400 -508.5346 -508.5346 0.55450175 1.465216 0.26663881 -0.0683496 -508.5346 0 7500 -508.5346 -508.5346 -0.00074463839 -0.0017680622 -0.0011740293 0.00070817632 -508.5346 0 7600 -508.5346 -508.5346 6.9445132e-07 6.6000978e-07 6.4241112e-07 7.8093305e-07 -508.5346 0 7700 -508.5346 -508.5346 -7.0707579e-11 5.5876492e-09 -5.8402912e-09 4.0519331e-11 -508.5346 0 7800 -508.5346 -508.5346 2.8426436e-09 1.6396966e-09 8.1794247e-09 -1.2911905e-09 -508.5346 0 7830 -508.5346 -508.5346 3.4873048e-09 3.8794056e-09 -1.1125043e-09 7.6950132e-09 -508.5346 0 Loop time of 0.980956 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.53459362 -508.534598379 -508.534598379 Force two-norm initial, final = 0.0951993 7.5569e-12 Force max component initial, final = 0.0719578 6.06767e-12 Final line search alpha, max atom move = 1 6.06767e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90288 | 0.90288 | 0.90288 | 0.0 | 92.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019 | 0.019 | 0.019 | 0.0 | 1.94 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.05 Other | | 0.05847 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 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 : 7830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7830 -508.52988 -508.52988 18.024263 -71.779882 92.785752 33.066919 -508.52988 0 7900 -508.52989 -508.52989 -0.073474257 -0.24679997 -0.080887811 0.10726501 -508.52989 0 8000 -508.52989 -508.52989 0.0012160174 0.0075165705 0.0025572148 -0.0064257332 -508.52989 0 8100 -508.52989 -508.52989 0.00062900063 0.014155516 -0.02477517 0.012506656 -508.52989 0 8200 -508.52989 -508.52989 -0.0011418135 -0.015085155 0.012394839 -0.00073512521 -508.52989 0 8300 -508.52989 -508.52989 3.136766e-08 2.3815005e-06 2.5094993e-06 -4.7968968e-06 -508.52989 0 8400 -508.52989 -508.52989 -8.8759035e-09 -2.8075338e-08 4.4638187e-10 1.001246e-09 -508.52989 0 8448 -508.52989 -508.52989 1.0048079e-09 -2.6232922e-08 1.4112721e-08 1.5134625e-08 -508.52989 0 Loop time of 1.25822 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.529884227 -508.529889502 -508.529889502 Force two-norm initial, final = 0.0962933 2.82675e-11 Force max component initial, final = 0.073164 2.06864e-11 Final line search alpha, max atom move = 1 2.06864e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1562 | 1.1562 | 1.1562 | 0.0 | 91.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024641 | 0.024641 | 0.024641 | 0.0 | 1.96 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.05 Other | | 0.07653 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 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 : 8448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8448 -508.52436 -508.52436 20.401977 -70.303448 94.252077 37.257302 -508.52436 0 8500 -508.52437 -508.52437 1.4215419 1.7314592 0.58116888 1.9519978 -508.52437 0 8600 -508.52437 -508.52437 0.032866043 0.033425739 -0.01880415 0.083976541 -508.52437 0 8700 -508.52437 -508.52437 -0.0011600368 -0.0020719755 -0.0031018916 0.0016937566 -508.52437 0 8800 -508.52437 -508.52437 1.4483903e-06 -5.0173868e-06 8.4069656e-07 8.5218611e-06 -508.52437 0 8900 -508.52437 -508.52437 -1.3249603e-07 -6.9488793e-08 -9.8781453e-08 -2.2921783e-07 -508.52437 0 9000 -508.52437 -508.52437 -7.0798989e-09 -7.8599934e-09 -5.902268e-09 -7.4774353e-09 -508.52437 0 9073 -508.52437 -508.52437 6.298577e-10 -9.9403912e-10 1.2577986e-09 1.6258136e-09 -508.52437 0 Loop time of 1.23587 on 1 procs for 625 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.524361803 -508.524367582 -508.524367582 Force two-norm initial, final = 0.0974823 2.21843e-12 Force max component initial, final = 0.074321 1.28201e-12 Final line search alpha, max atom move = 1 1.28201e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1362 | 1.1362 | 1.1362 | 0.0 | 91.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024606 | 0.024606 | 0.024606 | 0.0 | 1.99 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.05 Other | | 0.07433 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9073 -508.51804 -508.51804 22.478961 -69.072755 95.645659 40.863978 -508.51804 0 9100 -508.51805 -508.51805 0.15921129 0.18423383 0.23411239 0.059287638 -508.51805 0 9200 -508.51805 -508.51805 -0.028635027 -0.02655503 -0.040529125 -0.018820925 -508.51805 0 9300 -508.51805 -508.51805 -0.00024576624 0.00051282059 -0.00042212742 -0.00082799191 -508.51805 0 9400 -508.51805 -508.51805 -1.1567122e-06 1.1713855e-05 1.1228265e-06 -1.6306818e-05 -508.51805 0 9500 -508.51805 -508.51805 2.7876484e-08 4.096356e-08 2.2473862e-08 2.0192029e-08 -508.51805 0 9536 -508.51805 -508.51805 -4.0795175e-09 -8.5731491e-10 -1.8310695e-09 -9.550168e-09 -508.51805 0 Loop time of 0.947302 on 1 procs for 463 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.518041529 -508.518047769 -508.518047769 Force two-norm initial, final = 0.0987021 1.78328e-11 Force max component initial, final = 0.0754208 7.53073e-12 Final line search alpha, max atom move = 1 7.53073e-12 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87012 | 0.87012 | 0.87012 | 0.0 | 91.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018559 | 0.018559 | 0.018559 | 0.0 | 1.96 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.05 Other | | 0.058 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9536 -508.51094 -508.51094 24.271871 -68.070545 96.956412 43.929746 -508.51094 0 9600 -508.51095 -508.51095 0.47622193 0.29795048 1.1648231 -0.034107753 -508.51095 0 9700 -508.51095 -508.51095 0.41517217 0.4539268 0.1971746 0.59441512 -508.51095 0 9800 -508.51095 -508.51095 -0.0098408999 0.0034961465 -0.078687598 0.045668752 -508.51095 0 9900 -508.51095 -508.51095 -0.00012310912 -0.0088451351 0.0013624599 0.0071133479 -508.51095 0 10000 -508.51095 -508.51095 -1.2285475e-05 3.5967042e-05 -6.8560686e-05 -4.2627807e-06 -508.51095 0 10100 -508.51095 -508.51095 1.2938593e-09 1.5664448e-09 -5.5723319e-09 7.8874649e-09 -508.51095 0 10200 -508.51095 -508.51095 2.5420195e-09 2.8376774e-09 9.7350698e-09 -4.9466885e-09 -508.51095 0 10204 -508.51095 -508.51095 -9.1644727e-11 2.9131973e-09 6.5712566e-09 -9.759388e-09 -508.51095 0 Loop time of 1.31496 on 1 procs for 668 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.510939415 -508.51094606 -508.51094606 Force two-norm initial, final = 0.0999022 9.95225e-12 Force max component initial, final = 0.0764553 7.69581e-12 Final line search alpha, max atom move = 1 7.69581e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.209 | 1.209 | 1.209 | 0.0 | 91.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025898 | 0.025898 | 0.025898 | 0.0 | 1.97 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.05 Other | | 0.07924 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10204 -508.50307 -508.50307 25.806426 -67.267418 98.174046 46.512649 -508.50307 0 10300 -508.50308 -508.50308 -0.008496149 0.28544632 0.034261846 -0.34519662 -508.50308 0 10400 -508.50308 -508.50308 0.0033202615 0.0037729185 0.0046865116 0.0015013546 -508.50308 0 10500 -508.50308 -508.50308 0.0023418514 0.0024092535 0.0014698713 0.0031464294 -508.50308 0 10600 -508.50308 -508.50308 -2.3840942e-05 -4.7272655e-05 -0.00027801743 0.00025376726 -508.50308 0 10700 -508.50308 -508.50308 9.2608804e-10 3.4030757e-09 -1.13652e-09 5.1170841e-10 -508.50308 0 10800 -508.50308 -508.50308 -6.2116967e-09 -6.1262358e-09 -8.5024543e-10 -1.1658609e-08 -508.50308 0 10891 -508.50308 -508.50308 -7.5877042e-09 -2.6591933e-08 -6.3756088e-09 1.0204429e-08 -508.50308 0 Loop time of 1.36263 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.503072498 -508.503079487 -508.503079487 Force two-norm initial, final = 0.101045 2.31977e-11 Force max component initial, final = 0.0774165 2.09706e-11 Final line search alpha, max atom move = 1 2.09706e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2528 | 1.2528 | 1.2528 | 0.0 | 91.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02663 | 0.02663 | 0.02663 | 0.0 | 1.95 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.06 Other | | 0.08229 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10891 -508.49446 -508.49446 27.116978 -66.621818 99.288313 48.684439 -508.49446 0 10900 -508.49446 -508.49446 6.2181436 -8.1397064 20.60933 6.1848072 -508.49446 0 11000 -508.49447 -508.49447 0.052223589 0.030271079 0.10545831 0.020941381 -508.49447 0 11100 -508.49447 -508.49447 0.046795328 0.20800295 -0.034262203 -0.033354764 -508.49447 0 11200 -508.49447 -508.49447 0.00094407564 -0.00055520668 0.0001474946 0.003239939 -508.49447 0 11300 -508.49447 -508.49447 8.3871445e-05 4.6102284e-05 0.00010269611 0.00010281594 -508.49447 0 11400 -508.49447 -508.49447 5.9343233e-08 5.1158033e-08 8.1669769e-08 4.5201896e-08 -508.49447 0 11405 -508.49447 -508.49447 7.7720344e-09 -2.796355e-10 1.7851574e-08 5.7441642e-09 -508.49447 0 Loop time of 1.03353 on 1 procs for 514 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.494459107 -508.494466382 -508.494466382 Force two-norm initial, final = 0.102102 1.98012e-11 Force max component initial, final = 0.0782963 1.40769e-11 Final line search alpha, max atom move = 1 1.40769e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94971 | 0.94971 | 0.94971 | 0.0 | 91.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020325 | 0.020325 | 0.020325 | 0.0 | 1.97 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.06 Other | | 0.06277 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11405 -508.48512 -508.48512 28.245864 -66.080008 100.28887 50.528732 -508.48512 0 11500 -508.48513 -508.48513 0.14076401 0.36115375 0.87215592 -0.81101764 -508.48513 0 11600 -508.48513 -508.48513 -0.015914213 0.059037858 0.051304269 -0.15808477 -508.48513 0 11700 -508.48513 -508.48513 -0.0097629784 -0.0011265573 -0.00058682323 -0.027575555 -508.48513 0 11800 -508.48513 -508.48513 -0.00040751337 -6.1694398e-05 0.00036928955 -0.0015301353 -508.48513 0 11900 -508.48513 -508.48513 -1.188942e-06 -2.5503666e-05 1.6522673e-05 5.4141675e-06 -508.48513 0 12000 -508.48513 -508.48513 4.0695856e-10 4.7975794e-10 4.315548e-10 3.0956295e-10 -508.48513 0 12052 -508.48513 -508.48513 1.4696689e-09 1.0783394e-09 1.8110416e-09 1.5196258e-09 -508.48513 0 Loop time of 1.34997 on 1 procs for 647 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.485119198 -508.485126712 -508.485126712 Force two-norm initial, final = 0.103056 2.5067e-12 Force max component initial, final = 0.0790865 1.42813e-12 Final line search alpha, max atom move = 1 1.42813e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2376 | 1.2376 | 1.2376 | 0.0 | 91.67 Neigh | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.10 Comm | 0.026851 | 0.026851 | 0.026851 | 0.0 | 1.99 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.06 Other | | 0.0833 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12052 -508.47507 -508.47507 29.242414 -65.576828 101.16529 52.138779 -508.47507 0 12100 -508.47508 -508.47508 -0.23244942 0.11092215 -0.92231522 0.11404481 -508.47508 0 12200 -508.47508 -508.47508 0.030726695 0.31790357 0.12055014 -0.34627362 -508.47508 0 12300 -508.47508 -508.47508 -0.0054628479 0.17179385 -0.19997342 0.011791025 -508.47508 0 12400 -508.47508 -508.47508 -0.02573824 -0.061770878 -0.011265412 -0.0041784298 -508.47508 0 12500 -508.47508 -508.47508 6.7657101e-06 6.5906941e-06 6.6989474e-06 7.0074886e-06 -508.47508 0 12600 -508.47508 -508.47508 -3.5753281e-08 -4.5481509e-08 -2.5071721e-08 -3.6706612e-08 -508.47508 0 12700 -508.47508 -508.47508 5.0382645e-08 7.6080011e-08 3.9332917e-08 3.5735008e-08 -508.47508 0 12800 -508.47508 -508.47508 -3.9252573e-09 -3.4611409e-09 3.515221e-10 -8.6661532e-09 -508.47508 0 12848 -508.47508 -508.47508 4.1927091e-09 9.2540313e-09 3.2665576e-09 5.7538486e-11 -508.47508 0 Loop time of 1.58671 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 = -508.475074746 -508.475082468 -508.475082468 Force two-norm initial, final = 0.103895 7.8462e-12 Force max component initial, final = 0.0797789 7.29815e-12 Final line search alpha, max atom move = 1 7.29815e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4571 | 1.4571 | 1.4571 | 0.0 | 91.83 Neigh | 0.0013318 | 0.0013318 | 0.0013318 | 0.0 | 0.08 Comm | 0.031191 | 0.031191 | 0.031191 | 0.0 | 1.97 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.05 Other | | 0.09612 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12848 -508.46435 -508.46435 30.160696 -65.037118 101.90399 53.61522 -508.46435 0 12900 -508.46436 -508.46436 3.6088345 3.9553434 2.1762499 4.6949103 -508.46436 0 13000 -508.46436 -508.46436 -0.084251465 0.030601914 -0.571875 0.28851869 -508.46436 0 13100 -508.46436 -508.46436 0.014888345 0.065152919 0.0097056977 -0.030193583 -508.46436 0 13200 -508.46436 -508.46436 0.015454277 -0.039453057 0.0062165055 0.079599383 -508.46436 0 13300 -508.46436 -508.46436 -6.8035341e-06 -4.42787e-05 3.806208e-05 -1.4193983e-05 -508.46436 0 13400 -508.46436 -508.46436 -2.5430906e-08 -8.1715353e-09 -9.3055349e-09 -5.8815647e-08 -508.46436 0 13488 -508.46436 -508.46436 7.449964e-09 1.6212379e-08 -3.8730258e-09 1.0010539e-08 -508.46436 0 Loop time of 1.24806 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.464350183 -508.464358106 -508.464358106 Force two-norm initial, final = 0.104609 1.56161e-11 Force max component initial, final = 0.0803628 1.2786e-11 Final line search alpha, max atom move = 1 1.2786e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1473 | 1.1473 | 1.1473 | 0.0 | 91.93 Neigh | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.11 Comm | 0.024528 | 0.024528 | 0.024528 | 0.0 | 1.97 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.06 Other | | 0.07404 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13488 -508.45297 -508.45297 31.050595 -64.381357 102.47274 55.060405 -508.45297 0 13500 -508.45298 -508.45298 2.3950092 2.4150858 3.7438271 1.0261148 -508.45298 0 13600 -508.45298 -508.45298 -0.30399126 -0.084699493 -0.18817529 -0.639099 -508.45298 0 13700 -508.45298 -508.45298 0.009968058 0.19102102 -0.017444002 -0.14367285 -508.45298 0 13800 -508.45298 -508.45298 -0.0012883939 0.0022640773 -0.069853174 0.063723915 -508.45298 0 13900 -508.45298 -508.45298 -0.0046567762 0.01743904 -0.014134626 -0.017274742 -508.45298 0 14000 -508.45298 -508.45298 -0.00039569487 0.00029524882 -0.001270244 -0.00021208944 -508.45298 0 14100 -508.45298 -508.45298 1.2754263e-06 5.244088e-07 -1.3866811e-06 4.6885512e-06 -508.45298 0 14200 -508.45298 -508.45298 -1.1015416e-09 2.4321621e-09 -3.4680155e-09 -2.2687716e-09 -508.45298 0 14243 -508.45298 -508.45298 8.8552579e-10 2.1515741e-09 -2.8517658e-10 7.9017984e-10 -508.45298 0 Loop time of 1.5221 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 = -508.452972889 -508.452981027 -508.452981027 Force two-norm initial, final = 0.105181 2.55183e-12 Force max component initial, final = 0.0808127 1.69689e-12 Final line search alpha, max atom move = 1 1.69689e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3979 | 1.3979 | 1.3979 | 0.0 | 91.84 Neigh | 0.0013492 | 0.0013492 | 0.0013492 | 0.0 | 0.09 Comm | 0.029982 | 0.029982 | 0.029982 | 0.0 | 1.97 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.05 Other | | 0.0919 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14243 -508.44097 -508.44097 31.973155 -63.517084 102.85468 56.581867 -508.44097 0 14300 -508.44098 -508.44098 -2.9938607 -2.6648408 -3.3851588 -2.9315824 -508.44098 0 14400 -508.44098 -508.44098 -0.0043770914 -0.025452074 -2.1663631e-05 0.012342463 -508.44098 0 14496 -508.44098 -508.44098 0.00016469869 0.00018992489 -0.00022428185 0.00052845302 -508.44098 0 Loop time of 0.544666 on 1 procs for 253 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.440973706 -508.4409821 -508.4409821 Force two-norm initial, final = 0.105606 6.62291e-07 Force max component initial, final = 0.0811153 4.16761e-07 Final line search alpha, max atom move = 1 4.16761e-07 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49644 | 0.49644 | 0.49644 | 0.0 | 91.14 Neigh | 0.0033221 | 0.0033221 | 0.0033221 | 0.0 | 0.61 Comm | 0.01083 | 0.01083 | 0.01083 | 0.0 | 1.99 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.05 Other | | 0.03376 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14496 -508.42839 -508.42839 32.99699 -62.342194 103.04378 58.289382 -508.42839 0 14500 -508.42839 -508.42839 -7.8537005 -26.13815 -5.4221857 7.9992341 -508.42839 0 14600 -508.4284 -508.4284 0.098669386 0.30488179 0.12932692 -0.13820055 -508.4284 0 14700 -508.4284 -508.4284 -0.014941685 -0.013864783 0.00043152524 -0.031391799 -508.4284 0 14800 -508.4284 -508.4284 -0.0025120738 -0.0068751691 -0.002796779 0.0021357266 -508.4284 0 14900 -508.4284 -508.4284 -2.8228765e-07 -2.4292894e-06 3.4960469e-06 -1.9136204e-06 -508.4284 0 14978 -508.4284 -508.4284 -8.7534582e-09 -1.2492202e-09 -1.3899776e-09 -2.3621177e-08 -508.4284 0 Loop time of 1.09931 on 1 procs for 482 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.428387443 -508.428396168 -508.428396168 Force two-norm initial, final = 0.105888 3.21798e-11 Force max component initial, final = 0.0812659 1.8629e-11 Final line search alpha, max atom move = 1 1.8629e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 91.27 Neigh | 0.003721 | 0.003721 | 0.003721 | 0.0 | 0.34 Comm | 0.021903 | 0.021903 | 0.021903 | 0.0 | 1.99 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.05 Other | | 0.06963 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14978 -508.41525 -508.41525 34.182886 -60.755813 103.01941 60.285062 -508.41525 0 15000 -508.41526 -508.41526 -0.026183986 1.0069285 -0.34192517 -0.74355526 -508.41526 0 15100 -508.41526 -508.41526 0.052552966 0.055136842 0.0014420396 0.10108002 -508.41526 0 15200 -508.41526 -508.41526 0.056740757 0.070569807 -0.0095121767 0.10916464 -508.41526 0 15300 -508.41526 -508.41526 0.0060668006 0.0073201061 -0.0027236401 0.013603936 -508.41526 0 15400 -508.41526 -508.41526 4.8462914e-05 9.1316435e-05 8.7063883e-05 -3.2991575e-05 -508.41526 0 15493 -508.41526 -508.41526 9.2903865e-10 1.3240533e-08 -9.765196e-09 -6.8822078e-10 -508.41526 0 Loop time of 1.15305 on 1 procs for 515 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 = -508.415253392 -508.41526256 -508.41526256 Force two-norm initial, final = 0.106032 1.51147e-11 Force max component initial, final = 0.0812482 1.0443e-11 Final line search alpha, max atom move = 1 1.0443e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0521 | 1.0521 | 1.0521 | 0.0 | 91.24 Neigh | 0.0040929 | 0.0040929 | 0.0040929 | 0.0 | 0.35 Comm | 0.023052 | 0.023052 | 0.023052 | 0.0 | 2.00 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.05 Other | | 0.07307 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15493 -508.40162 -508.40162 35.590905 -58.654835 102.75996 62.667594 -508.40162 0 15500 -508.40162 -508.40162 1.7330253 3.4172828 2.2763822 -0.49458922 -508.40162 0 15600 -508.40163 -508.40163 -0.049660558 -0.19893499 0.014717291 0.035236022 -508.40163 0 15700 -508.40163 -508.40163 -0.0032719881 -0.016478047 0.032865301 -0.026203219 -508.40163 0 15800 -508.40163 -508.40163 0.00089590487 0.0019335105 0.0016642769 -0.00091007277 -508.40163 0 15900 -508.40163 -508.40163 -4.17602e-07 -7.6457855e-07 -4.9596088e-07 7.7334331e-09 -508.40163 0 16000 -508.40163 -508.40163 -1.1803651e-07 -1.2703961e-07 -1.2301587e-07 -1.0405406e-07 -508.40163 0 16100 -508.40163 -508.40163 -1.8774047e-08 -4.2817865e-08 -1.5267572e-08 1.7632963e-09 -508.40163 0 16144 -508.40163 -508.40163 -1.036568e-08 -2.0182777e-09 -1.2872052e-08 -1.620671e-08 -508.40163 0 Loop time of 1.42894 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.401615838 -508.401625606 -508.401625606 Force two-norm initial, final = 0.106052 1.65619e-11 Force max component initial, final = 0.0810452 1.2782e-11 Final line search alpha, max atom move = 1 1.2782e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3079 | 1.3079 | 1.3079 | 0.0 | 91.53 Neigh | 0.0013461 | 0.0013461 | 0.0013461 | 0.0 | 0.09 Comm | 0.028488 | 0.028488 | 0.028488 | 0.0 | 1.99 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.05 Other | | 0.09021 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16144 -508.38752 -508.38752 37.28504 -55.934608 102.26398 65.525747 -508.38752 0 16200 -508.38753 -508.38753 -0.06233436 3.7419815 -0.82736342 -3.1016212 -508.38753 0 16300 -508.38754 -508.38754 -0.020809553 -0.065049907 0.011275693 -0.0086544457 -508.38754 0 16342 -508.38754 -508.38754 -0.0053719425 -0.0039806276 -0.0044369602 -0.0076982396 -508.38754 0 Loop time of 0.446629 on 1 procs for 198 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 = -508.387524526 -508.387535109 -508.387535109 Force two-norm initial, final = 0.105986 8.29822e-06 Force max component initial, final = 0.0806557 6.07163e-06 Final line search alpha, max atom move = 1 6.07163e-06 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40577 | 0.40577 | 0.40577 | 0.0 | 90.85 Neigh | 0.0036318 | 0.0036318 | 0.0036318 | 0.0 | 0.81 Comm | 0.0089376 | 0.0089376 | 0.0089376 | 0.0 | 2.00 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.05 Other | | 0.02802 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16342 -508.37304 -508.37304 39.316744 -52.502312 101.52646 68.926084 -508.37304 0 16400 -508.37305 -508.37305 0.14907317 -0.73923885 1.5193533 -0.33289491 -508.37305 0 16500 -508.37305 -508.37305 0.38234596 0.20558329 0.45000237 0.49145221 -508.37305 0 16600 -508.37305 -508.37305 0.0080128405 0.11673609 -0.029988779 -0.062708785 -508.37305 0 16700 -508.37305 -508.37305 -0.0032820664 -0.10187944 0.03724801 0.054785229 -508.37305 0 16800 -508.37305 -508.37305 3.8714476e-05 4.3222172e-05 3.5729221e-05 3.7192036e-05 -508.37305 0 16900 -508.37305 -508.37305 -1.3571714e-08 -1.1418086e-08 -1.0847729e-08 -1.8449328e-08 -508.37305 0 17000 -508.37305 -508.37305 2.3918477e-09 6.8688745e-09 -4.3410925e-09 4.647761e-09 -508.37305 0 17027 -508.37305 -508.37305 1.1969868e-08 1.1790873e-08 1.9104002e-08 5.0147281e-09 -508.37305 0 Loop time of 1.48354 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 = -508.373035079 -508.37304676 -508.37304676 Force two-norm initial, final = 0.105893 1.85751e-11 Force max component initial, final = 0.0800757 1.50674e-11 Final line search alpha, max atom move = 1 1.50674e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3593 | 1.3593 | 1.3593 | 0.0 | 91.62 Neigh | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.09 Comm | 0.029268 | 0.029268 | 0.029268 | 0.0 | 1.97 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.03 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.05 Other | | 0.09237 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17027 -508.35821 -508.35821 41.74692 -48.264056 100.56041 72.944402 -508.35821 0 17100 -508.35822 -508.35822 -0.12321134 -0.16279771 -0.068914859 -0.13792146 -508.35822 0 17200 -508.35822 -508.35822 -0.0068788899 -0.014881337 0.00042769105 -0.0061830239 -508.35822 0 17276 -508.35822 -508.35822 0.0081787676 0.0071852365 0.0040557144 0.013295352 -508.35822 0 Loop time of 0.58493 on 1 procs for 249 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.358209322 -508.358222471 -508.358222471 Force two-norm initial, final = 0.10587 1.25311e-05 Force max component initial, final = 0.0793156 1.04866e-05 Final line search alpha, max atom move = 1 1.04866e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52763 | 0.52763 | 0.52763 | 0.0 | 90.20 Neigh | 0.0078375 | 0.0078375 | 0.0078375 | 0.0 | 1.34 Comm | 0.011887 | 0.011887 | 0.011887 | 0.0 | 2.03 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.05 Other | | 0.03724 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17276 -508.34312 -508.34312 44.594408 -43.166333 99.356086 77.593472 -508.34312 0 17300 -508.34313 -508.34313 -6.0211666 -5.6667022 -3.9241498 -8.4726478 -508.34313 0 17400 -508.34313 -508.34313 -1.9879508 -0.01266413 -2.5154695 -3.4357188 -508.34313 0 17500 -508.34313 -508.34313 -0.2911694 0.024529948 -1.1725881 0.27454996 -508.34313 0 17600 -508.34313 -508.34313 -0.061552446 0.30623696 -0.20623192 -0.28466238 -508.34313 0 17663 -508.34313 -508.34313 0.21452278 0.097041101 0.24990308 0.29662416 -508.34313 0 Loop time of 0.869683 on 1 procs for 387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.343115513 -508.343130592 -508.343130592 Force two-norm initial, final = 0.106019 0.000323749 Force max component initial, final = 0.0783676 0.000233965 Final line search alpha, max atom move = 1 0.000233965 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79585 | 0.79585 | 0.79585 | 0.0 | 91.51 Neigh | 0.0013542 | 0.0013542 | 0.0013542 | 0.0 | 0.16 Comm | 0.017456 | 0.017456 | 0.017456 | 0.0 | 2.01 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.05 Other | | 0.05449 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17663 -508.32783 -508.32783 48.056421 -37.106398 98.155133 83.120529 -508.32783 0 17700 -508.32785 -508.32785 -0.87296922 -0.71857044 -1.1849058 -0.71543146 -508.32785 0 17800 -508.32785 -508.32785 -0.024321554 -0.033668904 -0.02785441 -0.011441346 -508.32785 0 17900 -508.32785 -508.32785 -0.0024318304 -0.0062642446 -0.0034626478 0.0024314013 -508.32785 0 18000 -508.32785 -508.32785 4.5059228e-05 -0.0004294178 -0.00052643862 0.0010910341 -508.32785 0 18100 -508.32785 -508.32785 2.5176459e-08 8.2583906e-07 -5.175577e-07 -2.3275198e-07 -508.32785 0 18198 -508.32785 -508.32785 1.0061199e-09 1.8339764e-09 1.5956739e-09 -4.1129059e-10 -508.32785 0 Loop time of 1.20243 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.327828384 -508.327845943 -508.327845943 Force two-norm initial, final = 0.106712 3.79404e-12 Force max component initial, final = 0.0774225 1.44668e-12 Final line search alpha, max atom move = 1 1.44668e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.098 | 1.098 | 1.098 | 0.0 | 91.31 Neigh | 0.0037277 | 0.0037277 | 0.0037277 | 0.0 | 0.31 Comm | 0.023875 | 0.023875 | 0.023875 | 0.0 | 1.99 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.05 Other | | 0.07606 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18198 -508.31243 -508.31243 51.480057 -30.38263 96.219687 88.603113 -508.31243 0 18200 -508.31243 -508.31243 -6.036174 3.8215151 -6.9074178 -15.022619 -508.31243 0 18300 -508.31245 -508.31245 0.4209702 1.5410186 0.022970007 -0.30107804 -508.31245 0 18400 -508.31245 -508.31245 0.05582452 0.027899854 0.095108461 0.044465246 -508.31245 0 18500 -508.31245 -508.31245 0.00038798028 0.0008442731 0.001001568 -0.00068190025 -508.31245 0 18600 -508.31245 -508.31245 6.4530943e-06 0.00011681257 0.00011185374 -0.00020930703 -508.31245 0 18700 -508.31245 -508.31245 7.998685e-10 -3.7491993e-08 2.3178323e-07 -1.9189163e-07 -508.31245 0 18753 -508.31245 -508.31245 -1.3284229e-09 -1.5204171e-09 -9.1487193e-10 -1.5499795e-09 -508.31245 0 Loop time of 1.23481 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 = -508.312428877 -508.312449561 -508.312449561 Force two-norm initial, final = 0.107299 2.60392e-12 Force max component initial, final = 0.075898 1.22263e-12 Final line search alpha, max atom move = 1 1.22263e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1224 | 1.1224 | 1.1224 | 0.0 | 90.90 Neigh | 0.0095537 | 0.0095537 | 0.0095537 | 0.0 | 0.77 Comm | 0.024847 | 0.024847 | 0.024847 | 0.0 | 2.01 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.05 Other | | 0.07719 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 18753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18753 -508.297 -508.297 55.420738 -22.807591 94.294955 94.774852 -508.297 0 18800 -508.29703 -508.29703 -0.27575777 -0.3291656 -0.13451359 -0.36359412 -508.29703 0 18900 -508.29703 -508.29703 -0.073142843 -0.07956769 -0.12174346 -0.018117379 -508.29703 0 19000 -508.29703 -508.29703 -5.5740852e-05 -0.00039739618 -0.00013716385 0.00036733747 -508.29703 0 19100 -508.29703 -508.29703 -2.8841912e-06 -2.3570423e-05 -7.7403892e-07 1.5691889e-05 -508.29703 0 19200 -508.29703 -508.29703 1.1978966e-08 2.6254451e-08 -3.3428029e-08 4.3110475e-08 -508.29703 0 19295 -508.29703 -508.29703 6.0923271e-09 1.3276751e-08 4.7942522e-10 4.5208049e-09 -508.29703 0 Loop time of 1.17927 on 1 procs for 542 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.297003556 -508.297028035 -508.297028035 Force two-norm initial, final = 0.10865 1.2701e-11 Force max component initial, final = 0.0747607 1.04736e-11 Final line search alpha, max atom move = 1 1.04736e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0759 | 1.0759 | 1.0759 | 0.0 | 91.24 Neigh | 0.0068061 | 0.0068061 | 0.0068061 | 0.0 | 0.58 Comm | 0.023409 | 0.023409 | 0.023409 | 0.0 | 1.99 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.05 Other | | 0.07237 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 19295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19295 -508.28164 -508.28164 59.519987 -14.671813 92.131041 101.10073 -508.28164 0 19300 -508.28166 -508.28166 -57.433173 -122.0627 39.602801 -89.83962 -508.28166 0 19400 -508.28167 -508.28167 -0.24537024 -0.42028592 -0.20645016 -0.10937465 -508.28167 0 19500 -508.28167 -508.28167 -0.32099989 -0.4116803 -0.3722424 -0.17907696 -508.28167 0 19600 -508.28167 -508.28167 -0.013643397 -0.03087705 0.045141767 -0.055194908 -508.28167 0 19700 -508.28167 -508.28167 -2.4625128e-06 -0.002602759 -0.0032395754 0.0058349468 -508.28167 0 19800 -508.28167 -508.28167 6.8452622e-06 2.191459e-05 -5.0177232e-06 3.6389201e-06 -508.28167 0 19900 -508.28167 -508.28167 6.7859289e-08 2.029098e-07 -1.3131275e-07 1.3198081e-07 -508.28167 0 19994 -508.28167 -508.28167 1.3000058e-09 1.964663e-09 1.3747857e-09 5.6056854e-10 -508.28167 0 Loop time of 1.538 on 1 procs for 699 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.281643328 -508.281672213 -508.281672213 Force two-norm initial, final = 0.110499 2.71687e-12 Force max component initial, final = 0.0797536 1.54991e-12 Final line search alpha, max atom move = 1 1.54991e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4055 | 1.4055 | 1.4055 | 0.0 | 91.39 Neigh | 0.0041258 | 0.0041258 | 0.0041258 | 0.0 | 0.27 Comm | 0.030595 | 0.030595 | 0.030595 | 0.0 | 1.99 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.05 Other | | 0.09678 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19994 -508.26644 -508.26644 63.550945 -6.2950575 89.728286 107.21961 -508.26644 0 20000 -508.26646 -508.26646 11.335173 -20.454448 79.466809 -25.006844 -508.26646 0 20100 -508.26648 -508.26648 0.12965889 0.1229848 0.14793856 0.1180533 -508.26648 0 20200 -508.26648 -508.26648 0.00065476577 -0.00065802719 -0.001426003 0.0040483275 -508.26648 0 20300 -508.26648 -508.26648 0.00027655203 6.7933097e-05 0.00051158457 0.00025013843 -508.26648 0 20400 -508.26648 -508.26648 -5.8154024e-06 -5.4975277e-06 -6.5128959e-06 -5.4357837e-06 -508.26648 0 20500 -508.26648 -508.26648 1.7308059e-08 -1.6151051e-09 3.4652848e-08 1.8886435e-08 -508.26648 0 20502 -508.26648 -508.26648 8.4903268e-10 1.0972523e-09 9.4040828e-10 5.0943748e-10 -508.26648 0 Loop time of 1.14222 on 1 procs for 508 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.26644136 -508.266475044 -508.266475044 Force two-norm initial, final = 0.112701 3.14408e-12 Force max component initial, final = 0.0845837 8.65651e-13 Final line search alpha, max atom move = 1 8.65651e-13 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0365 | 1.0365 | 1.0365 | 0.0 | 90.74 Neigh | 0.010219 | 0.010219 | 0.010219 | 0.0 | 0.89 Comm | 0.023025 | 0.023025 | 0.023025 | 0.0 | 2.02 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.05 Other | | 0.07173 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127 ave 6127 max 6127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 20502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20502 -508.25149 -508.25149 67.180596 1.8392987 87.08726 112.61523 -508.25149 0 20600 -508.25153 -508.25153 -0.0063297843 -0.057585385 -0.055078761 0.093674794 -508.25153 0 20700 -508.25153 -508.25153 -0.028991926 -0.045258796 0.045733725 -0.087450707 -508.25153 0 20800 -508.25153 -508.25153 0.0023351892 0.0013451549 0.0058226969 -0.00016228403 -508.25153 0 20900 -508.25153 -508.25153 5.032258e-07 7.7327981e-05 -9.6826512e-05 2.1008208e-05 -508.25153 0 21000 -508.25153 -508.25153 -3.8708301e-08 -4.9204943e-08 -6.038528e-08 -6.5346818e-09 -508.25153 0 21100 -508.25153 -508.25153 3.064917e-10 7.3023758e-09 -8.1584144e-09 1.7755137e-09 -508.25153 0 21123 -508.25153 -508.25153 3.4092224e-10 5.7601895e-10 5.052268e-10 -5.8479039e-11 -508.25153 0 Loop time of 1.41737 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.251489803 -508.251528219 -508.251528219 Force two-norm initial, final = 0.114905 1.27506e-12 Force max component initial, final = 0.0888439 4.54455e-13 Final line search alpha, max atom move = 1 4.54455e-13 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2877 | 1.2877 | 1.2877 | 0.0 | 90.85 Neigh | 0.010438 | 0.010438 | 0.010438 | 0.0 | 0.74 Comm | 0.028745 | 0.028745 | 0.028745 | 0.0 | 2.03 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.05 Other | | 0.08959 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 21123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21123 -508.23688 -508.23688 69.947555 9.0474611 84.209997 116.58521 -508.23688 0 21200 -508.23692 -508.23692 0.59300034 0.66498647 1.7206756 -0.60666101 -508.23692 0 21300 -508.23692 -508.23692 0.19727642 0.38983046 0.96313059 -0.76113181 -508.23692 0 21400 -508.23692 -508.23692 0.050854332 0.29020641 0.33988931 -0.47753272 -508.23692 0 21500 -508.23692 -508.23692 0.021921097 0.0060623926 0.0024354333 0.057265465 -508.23692 0 21572 -508.23692 -508.23692 0.00016487673 0.0014006894 -0.0031939303 0.0022878711 -508.23692 0 Loop time of 1.00806 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.236875018 -508.236917353 -508.236917353 Force two-norm initial, final = 0.116506 4.56441e-06 Force max component initial, final = 0.0919801 2.51993e-06 Final line search alpha, max atom move = 1 2.51993e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91327 | 0.91327 | 0.91327 | 0.0 | 90.60 Neigh | 0.010965 | 0.010965 | 0.010965 | 0.0 | 1.09 Comm | 0.020301 | 0.020301 | 0.020301 | 0.0 | 2.01 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.05 Other | | 0.06293 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 21572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21572 -508.22267 -508.22267 71.289364 14.47788 81.096457 118.29375 -508.22267 0 21600 -508.22271 -508.22271 -7.9283101 -6.5886479 -4.6368316 -12.559451 -508.22271 0 21700 -508.22272 -508.22272 -1.2325304 -0.70347449 1.1869393 -4.1810561 -508.22272 0 21800 -508.22272 -508.22272 -0.66087394 -0.33937499 0.11925964 -1.7625065 -508.22272 0 21900 -508.22272 -508.22272 0.30566592 0.6866255 0.48444545 -0.25407318 -508.22272 0 22000 -508.22272 -508.22272 -0.010467598 0.021295434 -0.1240861 0.071387877 -508.22272 0 22100 -508.22272 -508.22272 -5.5152968e-06 -9.3554439e-06 2.1201514e-05 -2.8391961e-05 -508.22272 0 22200 -508.22272 -508.22272 3.9437695e-08 7.6982548e-08 3.3740091e-08 7.5904461e-09 -508.22272 0 22300 -508.22272 -508.22272 -3.5235436e-09 4.2071595e-09 -1.3501862e-09 -1.3427604e-08 -508.22272 0 22306 -508.22272 -508.22272 -1.9937256e-09 -8.4792873e-10 -4.5743718e-09 -5.5887639e-10 -508.22272 0 Loop time of 1.60102 on 1 procs for 734 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.222671166 -508.222715713 -508.222715713 Force two-norm initial, final = 0.116691 4.28106e-12 Force max component initial, final = 0.0933326 3.60926e-12 Final line search alpha, max atom move = 1 3.60926e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4529 | 1.4529 | 1.4529 | 0.0 | 90.75 Neigh | 0.01594 | 0.01594 | 0.01594 | 0.0 | 1.00 Comm | 0.032416 | 0.032416 | 0.032416 | 0.0 | 2.02 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.06 Other | | 0.09867 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 22306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22306 -508.20894 -508.20894 71.397908 18.292364 77.761751 118.13961 -508.20894 0 22400 -508.20898 -508.20898 0.2964598 0.15139536 0.33947959 0.39850446 -508.20898 0 22500 -508.20898 -508.20898 0.028302826 -0.053022611 0.041505478 0.096425611 -508.20898 0 22600 -508.20898 -508.20898 0.0007166628 0.087786701 -0.023254555 -0.062382159 -508.20898 0 22700 -508.20898 -508.20898 -3.4575405e-05 -5.3385141e-05 -8.1024655e-05 3.068358e-05 -508.20898 0 22800 -508.20898 -508.20898 7.2435736e-07 4.2859338e-06 -3.8861672e-06 1.7733055e-06 -508.20898 0 22844 -508.20898 -508.20898 2.5051376e-09 3.3562153e-09 3.016401e-09 1.1427965e-09 -508.20898 0 Loop time of 1.21631 on 1 procs for 538 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.208936326 -508.208981794 -508.208981794 Force two-norm initial, final = 0.115563 6.93903e-12 Force max component initial, final = 0.0932156 2.64828e-12 Final line search alpha, max atom move = 1 2.64828e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1005 | 1.1005 | 1.1005 | 0.0 | 90.48 Neigh | 0.014381 | 0.014381 | 0.014381 | 0.0 | 1.18 Comm | 0.0246 | 0.0246 | 0.0246 | 0.0 | 2.02 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.05 Other | | 0.07603 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 22844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22844 -508.19572 -508.19572 70.468226 20.678471 74.203153 116.52306 -508.19572 0 22900 -508.19576 -508.19576 -7.7638518 -6.3960438 -17.155274 0.25976217 -508.19576 0 23000 -508.19576 -508.19576 -7.1111334e-05 0.0066208328 -0.015747639 0.0089134718 -508.19576 0 23100 -508.19576 -508.19576 0.00020851044 0.00035483692 -2.5300238e-05 0.00029599463 -508.19576 0 23200 -508.19576 -508.19576 -1.9277479e-08 9.9640278e-07 -1.0427199e-06 -1.1515363e-08 -508.19576 0 23300 -508.19576 -508.19576 -9.3714993e-08 -1.1098879e-07 -8.6402049e-08 -8.3754136e-08 -508.19576 0 23400 -508.19576 -508.19576 -8.8164082e-09 -5.0796778e-09 -1.7374687e-08 -3.99486e-09 -508.19576 0 23437 -508.19576 -508.19576 -4.2413607e-09 -5.3758224e-09 -3.5144719e-09 -3.8337878e-09 -508.19576 0 Loop time of 1.28993 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.195718024 -508.195763332 -508.195763332 Force two-norm initial, final = 0.113292 6.06629e-12 Force max component initial, final = 0.0919447 4.2421e-12 Final line search alpha, max atom move = 1 4.2421e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1724 | 1.1724 | 1.1724 | 0.0 | 90.89 Neigh | 0.010849 | 0.010849 | 0.010849 | 0.0 | 0.84 Comm | 0.026144 | 0.026144 | 0.026144 | 0.0 | 2.03 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.05 Other | | 0.07971 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23437 -508.18305 -508.18305 68.088264 20.97423 70.432659 112.8579 -508.18305 0 23500 -508.18309 -508.18309 -1.2320679 -1.9938437 -1.1271552 -0.57520484 -508.18309 0 23600 -508.18309 -508.18309 -0.29896786 0.24105734 -0.65299556 -0.48496536 -508.18309 0 23700 -508.18309 -508.18309 -0.0013219863 0.016616958 -0.030757232 0.010174315 -508.18309 0 23800 -508.18309 -508.18309 -0.00029580287 0.0013924002 -0.0010048007 -0.0012750081 -508.18309 0 23900 -508.18309 -508.18309 -9.8011324e-07 -8.4956165e-06 -1.041672e-05 1.5971997e-05 -508.18309 0 24000 -508.18309 -508.18309 1.3685293e-08 2.1121459e-08 6.1810193e-09 1.37534e-08 -508.18309 0 24091 -508.18309 -508.18309 9.8789871e-10 1.5612183e-09 1.4506835e-09 -4.8205629e-11 -508.18309 0 Loop time of 1.46284 on 1 procs for 654 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.183051282 -508.183094615 -508.183094615 Force two-norm initial, final = 0.109306 2.71249e-12 Force max component initial, final = 0.0890572 1.23203e-12 Final line search alpha, max atom move = 1 1.23203e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3309 | 1.3309 | 1.3309 | 0.0 | 90.98 Neigh | 0.010215 | 0.010215 | 0.010215 | 0.0 | 0.70 Comm | 0.029075 | 0.029075 | 0.029075 | 0.0 | 1.99 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.05 Other | | 0.09175 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 24091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24091 -508.17095 -508.17095 64.197841 18.984305 66.461522 107.14769 -508.17095 0 24100 -508.17098 -508.17098 -1.7421658 24.793542 -13.46088 -16.55916 -508.17098 0 24200 -508.17099 -508.17099 -0.34608684 -0.58319616 -1.6550275 1.1999632 -508.17099 0 24300 -508.17099 -508.17099 -0.01560391 0.14164213 -0.0061088152 -0.18234504 -508.17099 0 24400 -508.17099 -508.17099 -0.0079060287 -0.014214494 -0.028649364 0.019145772 -508.17099 0 24500 -508.17099 -508.17099 0.0041172727 0.00088923579 -0.0027744986 0.014237081 -508.17099 0 24600 -508.17099 -508.17099 2.3541802e-06 2.3053643e-06 2.5751174e-06 2.182059e-06 -508.17099 0 24700 -508.17099 -508.17099 -1.1975837e-08 -3.5447777e-08 2.4933858e-08 -2.5413591e-08 -508.17099 0 24704 -508.17099 -508.17099 -6.1361137e-09 -2.2831794e-09 -4.3069825e-09 -1.1818179e-08 -508.17099 0 Loop time of 1.41277 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.170953557 -508.170993164 -508.170993164 Force two-norm initial, final = 0.103531 1.2459e-11 Force max component initial, final = 0.0845554 9.32643e-12 Final line search alpha, max atom move = 1 9.32643e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.279 | 1.279 | 1.279 | 0.0 | 90.53 Neigh | 0.01554 | 0.01554 | 0.01554 | 0.0 | 1.10 Comm | 0.028394 | 0.028394 | 0.028394 | 0.0 | 2.01 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.05 Other | | 0.08892 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 24704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24704 -508.15943 -508.15943 59.547122 15.647579 62.304273 100.68951 -508.15943 0 24800 -508.15947 -508.15947 0.74400931 1.8623692 -0.42960632 0.79926501 -508.15947 0 24900 -508.15947 -508.15947 0.49496313 -0.24295705 1.1879545 0.5398919 -508.15947 0 25000 -508.15947 -508.15947 0.32466221 0.68136138 -0.16283397 0.45545921 -508.15947 0 25100 -508.15947 -508.15947 0.00082746361 0.003040559 0.00094089461 -0.0014990628 -508.15947 0 25200 -508.15947 -508.15947 -2.3220362e-05 0.0010858292 -0.00014175157 -0.0010137387 -508.15947 0 25300 -508.15947 -508.15947 -1.0484842e-07 -1.1110551e-07 -1.5200009e-07 -5.1439658e-08 -508.15947 0 25400 -508.15947 -508.15947 8.454524e-09 8.8128185e-09 2.2655848e-08 -6.105095e-09 -508.15947 0 25500 -508.15947 -508.15947 2.2446015e-09 -3.8791837e-09 4.4127351e-09 6.2002533e-09 -508.15947 0 25580 -508.15947 -508.15947 7.1111846e-10 8.3124206e-10 5.1891613e-10 7.831972e-10 -508.15947 0 Loop time of 1.97654 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.159430389 -508.159465845 -508.159465845 Force two-norm initial, final = 0.0970203 1.40266e-12 Force max component initial, final = 0.0794628 6.56032e-13 Final line search alpha, max atom move = 1 6.56032e-13 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8004 | 1.8004 | 1.8004 | 0.0 | 91.09 Neigh | 0.010147 | 0.010147 | 0.010147 | 0.0 | 0.51 Comm | 0.039931 | 0.039931 | 0.039931 | 0.0 | 2.02 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.05 Other | | 0.1248 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 25580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25580 -508.14848 -508.14848 54.216003 11.002653 57.97673 93.668626 -508.14848 0 25600 -508.14851 -508.14851 20.756797 3.3422683 34.543971 24.384152 -508.14851 0 25700 -508.14851 -508.14851 0.22148815 0.67383165 0.95403657 -0.96340376 -508.14851 0 25800 -508.14851 -508.14851 -0.0066753657 0.0031836087 -0.011518218 -0.011691488 -508.14851 0 25900 -508.14851 -508.14851 -0.00049804869 -5.8586469e-05 -0.00086453667 -0.00057102293 -508.14851 0 26000 -508.14851 -508.14851 6.7754624e-08 3.0421103e-07 -2.2050337e-07 1.1955621e-07 -508.14851 0 26099 -508.14851 -508.14851 -3.8085411e-09 -3.0590032e-09 -3.4455802e-09 -4.92104e-09 -508.14851 0 Loop time of 1.16822 on 1 procs for 519 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.148482306 -508.148513431 -508.148513431 Force two-norm initial, final = 0.0899737 7.79577e-12 Force max component initial, final = 0.0739253 3.88383e-12 Final line search alpha, max atom move = 1 3.88383e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0598 | 1.0598 | 1.0598 | 0.0 | 90.72 Neigh | 0.012129 | 0.012129 | 0.012129 | 0.0 | 1.04 Comm | 0.023445 | 0.023445 | 0.023445 | 0.0 | 2.01 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.05 Other | | 0.0721 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26099 -508.1381 -508.1381 48.24566 5.0879525 53.510254 86.138773 -508.1381 0 26100 -508.13811 -508.13811 -18.522988 -37.215077 -13.916491 -4.437396 -508.13811 0 26200 -508.13813 -508.13813 0.015338512 0.0034930622 0.18066324 -0.13814077 -508.13813 0 26300 -508.13813 -508.13813 -0.0058390106 -0.0073841266 -0.0017512172 -0.0083816881 -508.13813 0 26400 -508.13813 -508.13813 3.3647393e-05 -0.00019833344 -5.7971293e-05 0.00035724691 -508.13813 0 26483 -508.13813 -508.13813 -3.4784122e-06 -1.261e-06 -1.6336626e-06 -7.5405741e-06 -508.13813 0 Loop time of 0.864036 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.138104131 -508.138130864 -508.138130864 Force two-norm initial, final = 0.0825569 1.16331e-08 Force max component initial, final = 0.0679853 5.95148e-09 Final line search alpha, max atom move = 1 5.95148e-09 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78511 | 0.78511 | 0.78511 | 0.0 | 90.86 Neigh | 0.0067244 | 0.0067244 | 0.0067244 | 0.0 | 0.78 Comm | 0.01731 | 0.01731 | 0.01731 | 0.0 | 2.00 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.05 Other | | 0.05434 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26483 -508.12829 -508.12829 42.121189 -1.0626747 49.026585 78.399657 -508.12829 0 26500 -508.12831 -508.12831 2.2938013 7.3173565 2.6286616 -3.0646142 -508.12831 0 26600 -508.12831 -508.12831 0.041256527 -0.036721334 -0.014125465 0.17461638 -508.12831 0 26700 -508.12831 -508.12831 0.010123466 0.02517621 0.0051322939 6.1893533e-05 -508.12831 0 26800 -508.12831 -508.12831 0.0017076973 0.00072998737 0.0029423262 0.0014507782 -508.12831 0 26900 -508.12831 -508.12831 6.2042497e-07 6.082652e-07 6.342759e-07 6.1873382e-07 -508.12831 0 27000 -508.12831 -508.12831 -7.9000174e-09 -1.8783233e-08 -1.1015867e-08 6.0990471e-09 -508.12831 0 27080 -508.12831 -508.12831 -1.1507183e-09 -6.362098e-09 1.176639e-09 1.733304e-09 -508.12831 0 Loop time of 1.33997 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.128286646 -508.128309167 -508.128309167 Force two-norm initial, final = 0.0752125 5.47006e-12 Force max component initial, final = 0.0618795 5.02167e-12 Final line search alpha, max atom move = 1 5.02167e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2202 | 1.2202 | 1.2202 | 0.0 | 91.06 Neigh | 0.0085475 | 0.0085475 | 0.0085475 | 0.0 | 0.64 Comm | 0.026751 | 0.026751 | 0.026751 | 0.0 | 2.00 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.05 Other | | 0.08361 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27080 -508.11902 -508.11902 36.04116 -7.0542185 44.590019 70.58768 -508.11902 0 27100 -508.11904 -508.11904 0.92353432 5.2760445 1.5978293 -4.1032708 -508.11904 0 27200 -508.11904 -508.11904 0.016250351 0.12414107 0.07350469 -0.14889471 -508.11904 0 27300 -508.11904 -508.11904 -0.6235911 -0.44001488 -0.73895266 -0.69180577 -508.11904 0 27400 -508.11904 -508.11904 0.045839343 0.04370539 0.030577161 0.063235479 -508.11904 0 27500 -508.11904 -508.11904 3.6741068e-06 3.8840605e-05 -3.0705572e-05 2.8872875e-06 -508.11904 0 27600 -508.11904 -508.11904 -5.5725495e-08 -6.2011573e-08 -3.6053144e-08 -6.9111768e-08 -508.11904 0 27686 -508.11904 -508.11904 -1.3629971e-08 2.4471291e-09 -2.1599237e-08 -2.1737804e-08 -508.11904 0 Loop time of 1.3619 on 1 procs for 606 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.119019597 -508.119038178 -508.119038178 Force two-norm initial, final = 0.0681484 2.47959e-11 Force max component initial, final = 0.0557155 1.71579e-11 Final line search alpha, max atom move = 1 1.71579e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2415 | 1.2415 | 1.2415 | 0.0 | 91.16 Neigh | 0.007309 | 0.007309 | 0.007309 | 0.0 | 0.54 Comm | 0.027275 | 0.027275 | 0.027275 | 0.0 | 2.00 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.05 Other | | 0.08496 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27686 -508.11029 -508.11029 29.984391 -12.985787 40.222612 62.716348 -508.11029 0 27700 -508.1103 -508.1103 -4.9889078 -0.57934303 -3.4036183 -10.983762 -508.1103 0 27800 -508.11031 -508.11031 0.3641342 -0.58938629 -0.18202185 1.8638108 -508.11031 0 27900 -508.11031 -508.11031 0.34472966 0.33836148 0.62127905 0.074548435 -508.11031 0 28000 -508.11031 -508.11031 -0.095822695 0.0076984354 -0.16653248 -0.12863404 -508.11031 0 28100 -508.11031 -508.11031 0.00040194848 -0.0066288641 0.0058365015 0.001998208 -508.11031 0 28200 -508.11031 -508.11031 9.6114887e-08 8.1086168e-08 1.0867997e-07 9.8578526e-08 -508.11031 0 28300 -508.11031 -508.11031 -3.6992962e-08 -1.6913077e-08 -3.9692381e-08 -5.4373427e-08 -508.11031 0 28326 -508.11031 -508.11031 -6.4924427e-09 6.0374005e-10 -1.2114813e-08 -7.9662551e-09 -508.11031 0 Loop time of 1.40288 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.11029179 -508.110306727 -508.110306727 Force two-norm initial, final = 0.0614757 1.2989e-11 Force max component initial, final = 0.049504 9.56275e-12 Final line search alpha, max atom move = 1 9.56275e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2829 | 1.2829 | 1.2829 | 0.0 | 91.44 Neigh | 0.0031288 | 0.0031288 | 0.0031288 | 0.0 | 0.22 Comm | 0.027828 | 0.027828 | 0.027828 | 0.0 | 1.98 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.05 Other | | 0.08815 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28326 -508.10209 -508.10209 24.271172 -18.192992 36.016756 54.989753 -508.10209 0 28400 -508.1021 -508.1021 -1.8502301 -0.58441195 -2.6144357 -2.3518427 -508.1021 0 28500 -508.1021 -508.1021 0.36038402 0.52053539 0.20416656 0.3564501 -508.1021 0 28600 -508.1021 -508.1021 0.0049916416 -0.0094260685 0.0064123959 0.017988597 -508.1021 0 28700 -508.1021 -508.1021 -0.00097560237 0.0020364145 -0.0039434517 -0.0010197699 -508.1021 0 28800 -508.1021 -508.1021 -8.3733837e-05 -9.0427837e-05 -8.0084371e-05 -8.0689303e-05 -508.1021 0 28884 -508.1021 -508.1021 3.9496249e-07 2.214943e-07 5.7786789e-07 3.8552527e-07 -508.1021 0 Loop time of 1.21675 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.102091623 -508.102103342 -508.102103342 Force two-norm initial, final = 0.0553721 5.78293e-10 Force max component initial, final = 0.0434062 4.56146e-10 Final line search alpha, max atom move = 1 4.56146e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1128 | 1.1128 | 1.1128 | 0.0 | 91.46 Neigh | 0.0033741 | 0.0033741 | 0.0033741 | 0.0 | 0.28 Comm | 0.023952 | 0.023952 | 0.023952 | 0.0 | 1.97 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.06 Other | | 0.0758 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28884 -508.09441 -508.09441 19.25695 -21.901004 32.035985 47.635868 -508.09441 0 28900 -508.09442 -508.09442 -3.6043407 1.4268588 -7.9952749 -4.2446061 -508.09442 0 29000 -508.09442 -508.09442 -1.2698749 -0.65490031 -1.1144069 -2.0403174 -508.09442 0 29100 -508.09442 -508.09442 0.20428507 0.28899901 0.51594198 -0.19208578 -508.09442 0 29200 -508.09442 -508.09442 0.11884443 -0.042619181 0.14680437 0.25234811 -508.09442 0 29300 -508.09442 -508.09442 -0.0046172521 -0.0023155899 -0.0070929696 -0.0044431967 -508.09442 0 29400 -508.09442 -508.09442 -6.4762752e-06 4.107903e-06 -1.9963147e-05 -3.5735814e-06 -508.09442 0 29500 -508.09442 -508.09442 -1.727034e-09 -1.0451576e-08 2.8461706e-08 -2.3191232e-08 -508.09442 0 29532 -508.09442 -508.09442 -8.18263e-09 -8.4799093e-09 -8.7282802e-09 -7.3397003e-09 -508.09442 0 Loop time of 1.45272 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.094410091 -508.094419106 -508.094419106 Force two-norm initial, final = 0.0497966 1.36994e-11 Force max component initial, final = 0.0376022 6.88988e-12 Final line search alpha, max atom move = 1 6.88988e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3271 | 1.3271 | 1.3271 | 0.0 | 91.35 Neigh | 0.0034151 | 0.0034151 | 0.0034151 | 0.0 | 0.24 Comm | 0.029363 | 0.029363 | 0.029363 | 0.0 | 2.02 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.05 Other | | 0.09182 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29532 -508.08724 -508.08724 14.874974 -24.265127 28.239463 40.650587 -508.08724 0 29600 -508.08725 -508.08725 1.0427707 3.6442348 0.43433571 -0.95025843 -508.08725 0 29700 -508.08725 -508.08725 0.17108335 0.054765937 0.37300261 0.085481511 -508.08725 0 29800 -508.08725 -508.08725 0.085630629 0.2729255 -0.027466079 0.011432463 -508.08725 0 29900 -508.08725 -508.08725 -0.014053361 -0.013358978 -0.016290878 -0.012510227 -508.08725 0 30000 -508.08725 -508.08725 -0.00015848537 -0.00013834738 -8.7333784e-05 -0.00024977493 -508.08725 0 30100 -508.08725 -508.08725 -1.49212e-07 2.0160383e-06 -3.2305759e-06 7.6690164e-07 -508.08725 0 30200 -508.08725 -508.08725 2.8836229e-09 6.1882315e-08 -5.1576178e-08 -1.6552685e-09 -508.08725 0 30204 -508.08725 -508.08725 5.1754964e-08 6.3287037e-08 2.2863059e-08 6.9114797e-08 -508.08725 0 Loop time of 1.52968 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.087241409 -508.087248177 -508.087248177 Force two-norm initial, final = 0.0445859 7.72006e-11 Force max component initial, final = 0.0320888 5.45578e-11 Final line search alpha, max atom move = 1 5.45578e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3982 | 1.3982 | 1.3982 | 0.0 | 91.40 Neigh | 0.0038669 | 0.0038669 | 0.0038669 | 0.0 | 0.25 Comm | 0.030367 | 0.030367 | 0.030367 | 0.0 | 1.99 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.06 Other | | 0.09624 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30204 -508.08058 -508.08058 11.084504 -25.417297 24.633363 34.037446 -508.08058 0 30300 -508.08059 -508.08059 0.063706913 0.96575958 -0.46718932 -0.30744953 -508.08059 0 30400 -508.08059 -508.08059 -0.012085317 -0.020289808 -0.010932701 -0.0050334411 -508.08059 0 30500 -508.08059 -508.08059 -0.0003824407 -0.0022244994 -0.0010836645 0.0021608418 -508.08059 0 30600 -508.08059 -508.08059 -7.3215401e-06 -7.8631014e-06 -6.9528849e-06 -7.1486338e-06 -508.08059 0 30700 -508.08059 -508.08059 6.7687116e-09 -2.9759854e-08 9.787765e-09 4.0278224e-08 -508.08059 0 30792 -508.08059 -508.08059 4.2569263e-09 9.6575483e-09 3.8649305e-10 2.7267376e-09 -508.08059 0 Loop time of 1.29138 on 1 procs for 588 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.080582344 -508.080587272 -508.080587272 Force two-norm initial, final = 0.0396265 9.99107e-12 Force max component initial, final = 0.0268689 7.62376e-12 Final line search alpha, max atom move = 1 7.62376e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1835 | 1.1835 | 1.1835 | 0.0 | 91.65 Neigh | 0.0021169 | 0.0021169 | 0.0021169 | 0.0 | 0.16 Comm | 0.025487 | 0.025487 | 0.025487 | 0.0 | 1.97 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.05 Other | | 0.07944 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30792 -508.07443 -508.07443 7.8384288 -25.496011 21.211029 27.800269 -508.07443 0 30800 -508.07443 -508.07443 -5.0069448 4.3835895 -2.3984666 -17.005957 -508.07443 0 30900 -508.07444 -508.07444 0.032389416 -0.172277 0.77819559 -0.50875034 -508.07444 0 31000 -508.07444 -508.07444 0.09166906 0.067983065 0.1242835 0.082740618 -508.07444 0 31100 -508.07444 -508.07444 0.0060664003 0.023901079 -0.058564051 0.052862172 -508.07444 0 31200 -508.07444 -508.07444 0.00075734888 0.00077608547 0.00068374296 0.00081221822 -508.07444 0 31300 -508.07444 -508.07444 -2.8602692e-08 4.3788463e-08 -6.2209726e-08 -6.7386813e-08 -508.07444 0 31400 -508.07444 -508.07444 -5.6524313e-09 2.0589527e-08 -1.6570125e-08 -2.0976696e-08 -508.07444 0 31452 -508.07444 -508.07444 -2.0613336e-11 -2.5287659e-09 -4.7507769e-11 2.5144337e-09 -508.07444 0 Loop time of 1.4551 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 = -508.074431851 -508.074435301 -508.074435301 Force two-norm initial, final = 0.0348342 3.01599e-12 Force max component initial, final = 0.0219456 1.99625e-12 Final line search alpha, max atom move = 1 1.99625e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3319 | 1.3319 | 1.3319 | 0.0 | 91.53 Neigh | 0.0039439 | 0.0039439 | 0.0039439 | 0.0 | 0.27 Comm | 0.02861 | 0.02861 | 0.02861 | 0.0 | 1.97 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.05 Other | | 0.08972 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31452 -508.06879 -508.06879 5.0397496 -24.709792 17.907094 21.921947 -508.06879 0 31500 -508.06879 -508.06879 0.1617194 -1.2956303 2.399278 -0.61848949 -508.06879 0 31600 -508.06879 -508.06879 -0.00040429626 0.002133086 0.0014640741 -0.0048100489 -508.06879 0 31700 -508.06879 -508.06879 0.00018865894 0.00021773455 0.00021759479 0.00013064748 -508.06879 0 31800 -508.06879 -508.06879 3.7168644e-07 2.5527882e-06 -4.303843e-06 2.8661141e-06 -508.06879 0 31900 -508.06879 -508.06879 2.6856901e-08 8.7272743e-08 9.7386691e-09 -1.6440711e-08 -508.06879 0 31903 -508.06879 -508.06879 5.3191877e-09 6.7749395e-09 2.7937497e-09 6.388874e-09 -508.06879 0 Loop time of 1.00749 on 1 procs for 451 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.068790609 -508.068792901 -508.068792901 Force two-norm initial, final = 0.0301619 1.00827e-11 Force max component initial, final = 0.0195061 5.34828e-12 Final line search alpha, max atom move = 1 5.34828e-12 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92055 | 0.92055 | 0.92055 | 0.0 | 91.37 Neigh | 0.003341 | 0.003341 | 0.003341 | 0.0 | 0.33 Comm | 0.020138 | 0.020138 | 0.020138 | 0.0 | 2.00 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.05 Other | | 0.06281 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31903 -508.06366 -508.06366 2.5737887 -23.268023 14.67242 16.316969 -508.06366 0 32000 -508.06366 -508.06366 0.045373848 -0.24817144 0.59039184 -0.20609885 -508.06366 0 32100 -508.06366 -508.06366 0.002047116 -0.0060177007 0.0095874316 0.002571617 -508.06366 0 32200 -508.06366 -508.06366 0.0038989393 -0.0036168506 0.012897409 0.0024162591 -508.06366 0 32300 -508.06366 -508.06366 2.8872531e-08 1.2066403e-05 -9.4995382e-06 -2.4802467e-06 -508.06366 0 32390 -508.06366 -508.06366 -1.6874521e-09 4.3433695e-09 -3.1607008e-09 -6.245025e-09 -508.06366 0 Loop time of 1.08245 on 1 procs for 487 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.063660507 -508.063661928 -508.063661928 Force two-norm initial, final = 0.0255996 1.18848e-11 Force max component initial, final = 0.0183681 4.92988e-12 Final line search alpha, max atom move = 1 4.92988e-12 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99116 | 0.99116 | 0.99116 | 0.0 | 91.57 Neigh | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.12 Comm | 0.021372 | 0.021372 | 0.021372 | 0.0 | 1.97 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.05 Other | | 0.06789 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 32390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32390 -508.05904 -508.05904 0.35389279 -21.343872 11.480366 10.925183 -508.05904 0 32400 -508.05904 -508.05904 0.64367036 -0.81197397 3.5609652 -0.81798014 -508.05904 0 32500 -508.05905 -508.05905 -0.26319583 -0.41517517 -0.16991766 -0.20449467 -508.05905 0 32600 -508.05905 -508.05905 -0.045569676 -0.092656489 -0.16459632 0.12054379 -508.05905 0 32700 -508.05905 -508.05905 0.00019424443 0.0021901006 -0.0036868469 0.0020794795 -508.05905 0 32800 -508.05905 -508.05905 0.0010553167 0.00098822177 0.0009960973 0.0011816312 -508.05905 0 32900 -508.05905 -508.05905 -7.8858848e-09 -2.3437389e-08 5.4723282e-09 -5.6925941e-09 -508.05905 0 32967 -508.05905 -508.05905 -5.7557699e-09 -5.4925312e-09 -4.5215528e-09 -7.2532258e-09 -508.05905 0 Loop time of 1.30725 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.059044214 -508.059045032 -508.059045032 Force two-norm initial, final = 0.0212186 8.29332e-12 Force max component initial, final = 0.0168492 5.72579e-12 Final line search alpha, max atom move = 1 5.72579e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1982 | 1.1982 | 1.1982 | 0.0 | 91.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025721 | 0.025721 | 0.025721 | 0.0 | 1.97 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.05 Other | | 0.08256 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 32967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32967 -508.05494 -508.05494 -1.6678026 -19.06747 8.3241749 5.7398869 -508.05494 0 33000 -508.05495 -508.05495 0.33950302 0.92014772 -0.72774163 0.82610297 -508.05495 0 33100 -508.05495 -508.05495 0.0047218811 0.0069322965 0.00909699 -0.0018636432 -508.05495 0 33200 -508.05495 -508.05495 0.00034807139 0.0011279411 0.001320364 -0.001404091 -508.05495 0 33300 -508.05495 -508.05495 2.7790608e-05 4.2290116e-05 4.076717e-05 3.1453865e-07 -508.05495 0 33400 -508.05495 -508.05495 8.3176653e-08 1.0732365e-07 6.3149926e-08 7.9056384e-08 -508.05495 0 33464 -508.05495 -508.05495 3.5985019e-09 7.329301e-09 -1.8508796e-09 5.3170843e-09 -508.05495 0 Loop time of 1.11946 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.054944995 -508.054945462 -508.054945462 Force two-norm initial, final = 0.0171992 9.9423e-12 Force max component initial, final = 0.0150522 5.78592e-12 Final line search alpha, max atom move = 1 5.78592e-12 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0261 | 1.0261 | 1.0261 | 0.0 | 91.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021925 | 0.021925 | 0.021925 | 0.0 | 1.96 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.06 Other | | 0.07066 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37398 ave 37398 max 37398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37398 Ave neighs/atom = 322.397 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 : 33464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33464 -508.05137 -508.05137 -3.5371491 -16.565762 5.1980225 0.75629274 -508.05137 0 33500 -508.05137 -508.05137 0.23716186 1.0419084 0.049594229 -0.38001708 -508.05137 0 33579 -508.05137 -508.05137 -0.00045902804 0.0023101865 -0.00053870404 -0.0031485666 -508.05137 0 Loop time of 0.255746 on 1 procs for 115 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.051366624 -508.051366982 -508.051366982 Force two-norm initial, final = 0.0138944 7.40144e-06 Force max component initial, final = 0.0130773 2.48552e-06 Final line search alpha, max atom move = 1 2.48552e-06 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23471 | 0.23471 | 0.23471 | 0.0 | 91.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049784 | 0.0049784 | 0.0049784 | 0.0 | 1.95 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.01 Modify | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.05 Other | | 0.0159 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37390 ave 37390 max 37390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37390 Ave neighs/atom = 322.328 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 : 33579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33579 -508.04831 -508.04831 -5.2996083 -13.962011 2.0959825 -4.0327959 -508.04831 0 33600 -508.04831 -508.04831 0.019953596 -0.088018527 -0.23600249 0.38388181 -508.04831 0 33700 -508.04831 -508.04831 -0.22233159 -0.64739796 -0.31148815 0.29189133 -508.04831 0 33800 -508.04831 -508.04831 -0.054281965 -0.035967031 -0.046974181 -0.079904683 -508.04831 0 33900 -508.04831 -508.04831 -0.015326834 -0.021423592 -0.0013069467 -0.023249963 -508.04831 0 33941 -508.04831 -508.04831 -0.00035869727 0.0012141561 -0.0015897451 -0.00070050284 -508.04831 0 Loop time of 0.797845 on 1 procs for 362 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.048313368 -508.048313852 -508.048313852 Force two-norm initial, final = 0.0119162 3.71898e-06 Force max component initial, final = 0.0110218 1.25496e-06 Final line search alpha, max atom move = 1 1.25496e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73214 | 0.73214 | 0.73214 | 0.0 | 91.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015738 | 0.015738 | 0.015738 | 0.0 | 1.97 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.05 Other | | 0.04945 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33941 -508.04579 -508.04579 -6.9991281 -11.387585 -0.98710905 -8.6226903 -508.04579 0 34000 -508.04579 -508.04579 -0.11169016 -0.12148511 -0.083879498 -0.12970588 -508.04579 0 34100 -508.04579 -508.04579 0.001065929 -0.0041861027 0.0060304602 0.0013534295 -508.04579 0 34200 -508.04579 -508.04579 -2.7388436e-05 1.6010522e-05 -1.2816872e-05 -8.5358957e-05 -508.04579 0 34300 -508.04579 -508.04579 -3.6636652e-07 -4.0163483e-07 -3.0674941e-07 -3.9071533e-07 -508.04579 0 34400 -508.04579 -508.04579 7.4078451e-09 8.8277263e-09 2.3358786e-08 -9.9629767e-09 -508.04579 0 34455 -508.04579 -508.04579 -8.8367943e-09 -7.4319578e-09 -1.0180027e-08 -8.898398e-09 -508.04579 0 Loop time of 1.13037 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.045790031 -508.045790865 -508.045790865 Force two-norm initial, final = 0.0119012 1.36005e-11 Force max component initial, final = 0.00898949 8.03616e-12 Final line search alpha, max atom move = 1 8.03616e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0353 | 1.0353 | 1.0353 | 0.0 | 91.59 Neigh | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.13 Comm | 0.022429 | 0.022429 | 0.022429 | 0.0 | 1.98 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.05 Other | | 0.07049 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 34455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34455 -508.0438 -508.0438 -8.6991965 -8.9851814 -4.0624164 -13.049992 -508.0438 0 34500 -508.0438 -508.0438 -0.18878419 -0.14022179 0.38275879 -0.80888958 -508.0438 0 34600 -508.0438 -508.0438 -0.028098273 -0.061637223 -0.014286736 -0.00837086 -508.0438 0 34700 -508.0438 -508.0438 0.00074755852 0.00084611848 -0.0033305112 0.0047270682 -508.0438 0 34800 -508.0438 -508.0438 0.00056640911 0.00065732323 0.00048124707 0.00056065703 -508.0438 0 34900 -508.0438 -508.0438 -1.8327857e-08 6.4044378e-08 -1.1667216e-07 -2.3557917e-09 -508.0438 0 35000 -508.0438 -508.0438 -6.7238024e-09 -2.3508864e-10 -1.1371507e-08 -8.5648114e-09 -508.0438 0 35010 -508.0438 -508.0438 -2.890321e-09 -3.3992156e-09 -2.1473058e-09 -3.1244417e-09 -508.0438 0 Loop time of 1.25576 on 1 procs for 555 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.043802031 -508.04380344 -508.04380344 Force two-norm initial, final = 0.0137945 6.45664e-12 Force max component initial, final = 0.0103017 2.68335e-12 Final line search alpha, max atom move = 1 2.68335e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1486 | 1.1486 | 1.1486 | 0.0 | 91.46 Neigh | 0.0018778 | 0.0018778 | 0.0018778 | 0.0 | 0.15 Comm | 0.025186 | 0.025186 | 0.025186 | 0.0 | 2.01 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.06 Other | | 0.07927 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35010 -508.04236 -508.04236 -10.522112 -6.9643386 -7.177945 -17.424053 -508.04236 0 35100 -508.04236 -508.04236 0.028964303 0.0024706428 0.04734162 0.037080647 -508.04236 0 35200 -508.04236 -508.04236 0.0016361289 -0.0017424509 -0.0037947677 0.010445605 -508.04236 0 35300 -508.04236 -508.04236 6.0262153e-06 5.1627686e-07 -4.7657448e-08 1.7610026e-05 -508.04236 0 35400 -508.04236 -508.04236 3.9260567e-09 1.3748551e-08 -1.2843684e-08 1.0873303e-08 -508.04236 0 35486 -508.04236 -508.04236 3.0645818e-08 4.9694729e-08 1.8417412e-08 2.3825314e-08 -508.04236 0 Loop time of 1.02561 on 1 procs for 476 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.04235541 -508.042357626 -508.042357626 Force two-norm initial, final = 0.0169808 4.67626e-11 Force max component initial, final = 0.0137545 3.92288e-11 Final line search alpha, max atom move = 1 3.92288e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93907 | 0.93907 | 0.93907 | 0.0 | 91.56 Neigh | 0.002703 | 0.002703 | 0.002703 | 0.0 | 0.26 Comm | 0.020092 | 0.020092 | 0.020092 | 0.0 | 1.96 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.05 Other | | 0.06311 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35486 -508.04146 -508.04146 -12.563282 -5.5184357 -10.371304 -21.800108 -508.04146 0 35500 -508.04146 -508.04146 1.0393784 0.99843162 1.2528741 0.86682935 -508.04146 0 35600 -508.04146 -508.04146 0.012369235 -0.10561163 0.13840751 0.004311823 -508.04146 0 35700 -508.04146 -508.04146 0.0010275998 0.0022962566 -0.00026616323 0.0010527061 -508.04146 0 35800 -508.04146 -508.04146 4.4349898e-06 1.197282e-05 -3.9432189e-06 5.2753684e-06 -508.04146 0 35900 -508.04146 -508.04146 3.7325467e-08 -6.0686532e-08 -3.4461668e-08 2.071246e-07 -508.04146 0 36000 -508.04146 -508.04146 1.3242533e-09 2.3669183e-09 8.2061438e-10 7.8522738e-10 -508.04146 0 36006 -508.04146 -508.04146 3.2307844e-09 -3.6845557e-10 6.0214274e-09 4.0393813e-09 -508.04146 0 Loop time of 1.14588 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041456908 -508.041460181 -508.041460181 Force two-norm initial, final = 0.0208825 6.1412e-12 Force max component initial, final = 0.0172088 4.75321e-12 Final line search alpha, max atom move = 1 4.75321e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0491 | 1.0491 | 1.0491 | 0.0 | 91.56 Neigh | 0.002686 | 0.002686 | 0.002686 | 0.0 | 0.23 Comm | 0.022476 | 0.022476 | 0.022476 | 0.0 | 1.96 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.05 Other | | 0.07087 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36006 -508.04111 -508.04111 -14.940956 -4.8799579 -13.715426 -26.227486 -508.04111 0 36100 -508.04112 -508.04112 0.78400737 0.71068249 0.87881259 0.76252703 -508.04112 0 36200 -508.04112 -508.04112 -0.0063521514 -0.0053283325 -0.0092827948 -0.004445327 -508.04112 0 36300 -508.04112 -508.04112 -6.3497335e-05 0.00028836601 -0.00018716804 -0.00029168998 -508.04112 0 36400 -508.04112 -508.04112 7.1549429e-08 7.4277682e-07 -1.5454075e-06 1.017279e-06 -508.04112 0 36496 -508.04112 -508.04112 -7.6613032e-09 -4.9909626e-09 -6.4873742e-09 -1.1505573e-08 -508.04112 0 Loop time of 1.10354 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041114385 -508.041118991 -508.041118991 Force two-norm initial, final = 0.0252191 1.49258e-11 Force max component initial, final = 0.0207035 9.08227e-12 Final line search alpha, max atom move = 1 9.08227e-12 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.005 | 1.005 | 1.005 | 0.0 | 91.07 Neigh | 0.0060129 | 0.0060129 | 0.0060129 | 0.0 | 0.54 Comm | 0.021898 | 0.021898 | 0.021898 | 0.0 | 1.98 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.06 Other | | 0.06994 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36496 -508.04134 -508.04134 -17.726129 -5.2128903 -17.224723 -30.740775 -508.04134 0 36500 -508.04134 -508.04134 -33.106744 -57.958674 -4.188347 -37.173209 -508.04134 0 36600 -508.04134 -508.04134 1.9070532 1.8851257 1.4349833 2.4010505 -508.04134 0 36700 -508.04134 -508.04134 -0.3737605 0.034331522 -0.45897416 -0.69663887 -508.04134 0 36800 -508.04134 -508.04134 0.029911971 -0.092539322 0.078374564 0.10390067 -508.04134 0 36900 -508.04134 -508.04134 -3.6726169e-05 -3.2240148e-05 6.8004583e-05 -0.00014594294 -508.04134 0 37000 -508.04134 -508.04134 -1.298339e-06 3.9264001e-06 -6.9595771e-06 -8.6183988e-07 -508.04134 0 37097 -508.04134 -508.04134 3.5645735e-09 3.3158621e-09 3.7139968e-09 3.6638615e-09 -508.04134 0 Loop time of 1.31418 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041337288 -508.041343538 -508.041343538 Force two-norm initial, final = 0.0298681 9.49175e-12 Force max component initial, final = 0.0242659 2.93167e-12 Final line search alpha, max atom move = 1 2.93167e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2005 | 1.2005 | 1.2005 | 0.0 | 91.35 Neigh | 0.0064406 | 0.0064406 | 0.0064406 | 0.0 | 0.49 Comm | 0.026252 | 0.026252 | 0.026252 | 0.0 | 2.00 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.05 Other | | 0.08024 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37097 -508.04214 -508.04214 -20.987672 -6.6806862 -20.906259 -35.376071 -508.04214 0 37100 -508.04214 -508.04214 34.964112 -20.908697 80.496901 45.304132 -508.04214 0 37200 -508.04215 -508.04215 0.22591693 0.019585065 -0.1085579 0.76672361 -508.04215 0 37229 -508.04215 -508.04215 -0.051067528 -0.0162505 -0.078891434 -0.058060649 -508.04215 0 Loop time of 0.325977 on 1 procs for 132 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 = -508.042137041 -508.042145286 -508.042145286 Force two-norm initial, final = 0.0348271 9.56409e-05 Force max component initial, final = 0.0279244 6.22724e-05 Final line search alpha, max atom move = 1 6.22724e-05 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29146 | 0.29146 | 0.29146 | 0.0 | 89.41 Neigh | 0.0070968 | 0.0070968 | 0.0070968 | 0.0 | 2.18 Comm | 0.0066879 | 0.0066879 | 0.0066879 | 0.0 | 2.05 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.06 Other | | 0.02051 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37229 -508.04353 -508.04353 -24.863878 -9.4706197 -24.891986 -40.229028 -508.04353 0 37300 -508.04354 -508.04354 -2.2700917 -4.2274321 -1.0946465 -1.4881966 -508.04354 0 37400 -508.04354 -508.04354 0.91635172 0.68536895 0.82395598 1.2397302 -508.04354 0 37500 -508.04354 -508.04354 -0.14089459 -0.13930231 -0.095549201 -0.18783225 -508.04354 0 37600 -508.04354 -508.04354 -0.0047178451 -0.0047441736 -0.0052209246 -0.004188437 -508.04354 0 37700 -508.04354 -508.04354 -1.8556922e-06 -5.0707763e-05 -2.4362556e-05 6.9503242e-05 -508.04354 0 37800 -508.04354 -508.04354 2.0959571e-09 2.069697e-08 4.1273867e-08 -5.5682965e-08 -508.04354 0 37844 -508.04354 -508.04354 -1.3121928e-09 -2.745014e-09 -2.7462983e-09 1.5547338e-09 -508.04354 0 Loop time of 1.42505 on 1 procs for 615 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.043527548 -508.043538234 -508.043538234 Force two-norm initial, final = 0.0402609 4.50145e-12 Force max component initial, final = 0.0317544 2.16772e-12 Final line search alpha, max atom move = 1 2.16772e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2945 | 1.2945 | 1.2945 | 0.0 | 90.84 Neigh | 0.011114 | 0.011114 | 0.011114 | 0.0 | 0.78 Comm | 0.028458 | 0.028458 | 0.028458 | 0.0 | 2.00 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.05 Other | | 0.09015 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 37844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37844 -508.04552 -508.04552 -28.853426 -12.748458 -28.882518 -44.929302 -508.04552 0 37900 -508.04554 -508.04554 0.052202302 1.4486556 -0.35819954 -0.93384918 -508.04554 0 38000 -508.04554 -508.04554 -0.82749936 -0.88123256 -0.33833868 -1.2629268 -508.04554 0 38100 -508.04554 -508.04554 -0.0087205621 -0.0043789899 -0.57080134 0.54901864 -508.04554 0 38200 -508.04554 -508.04554 0.027594913 -0.49163844 -0.56380092 1.1382241 -508.04554 0 38300 -508.04554 -508.04554 -0.00013463249 0.0028101007 -0.0025240026 -0.00068999554 -508.04554 0 38400 -508.04554 -508.04554 -9.7339655e-05 -0.00011584385 -0.0001021928 -7.398231e-05 -508.04554 0 38500 -508.04554 -508.04554 -2.1470328e-07 -1.2659941e-07 -2.8891079e-07 -2.2859965e-07 -508.04554 0 38577 -508.04554 -508.04554 8.4210636e-10 -5.1929627e-08 4.4695574e-08 9.7603717e-09 -508.04554 0 Loop time of 1.67278 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 = -508.045524794 -508.045538152 -508.045538152 Force two-norm initial, final = 0.045736 5.50263e-11 Force max component initial, final = 0.0354637 4.09883e-11 Final line search alpha, max atom move = 1 4.09883e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5245 | 1.5245 | 1.5245 | 0.0 | 91.14 Neigh | 0.0086637 | 0.0086637 | 0.0086637 | 0.0 | 0.52 Comm | 0.033377 | 0.033377 | 0.033377 | 0.0 | 2.00 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.05 Other | | 0.1052 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38577 -508.04814 -508.04814 -32.840012 -15.993514 -33.036357 -49.490164 -508.04814 0 38600 -508.04816 -508.04816 0.59578187 -0.23917331 1.8515232 0.17499569 -508.04816 0 38700 -508.04816 -508.04816 0.18698612 -0.20865422 0.28586689 0.48374569 -508.04816 0 38800 -508.04816 -508.04816 0.0048869461 0.028164245 0.0047597532 -0.01826316 -508.04816 0 38900 -508.04816 -508.04816 0.00028181175 -0.00066087411 0.00029267722 0.0012136321 -508.04816 0 39000 -508.04816 -508.04816 9.3540925e-07 1.7044321e-06 2.6950831e-07 8.3228731e-07 -508.04816 0 39100 -508.04816 -508.04816 5.6640847e-08 1.5361816e-07 4.4492199e-09 1.1855157e-08 -508.04816 0 39129 -508.04816 -508.04816 1.8755323e-09 9.409836e-10 1.1449466e-09 3.5406666e-09 -508.04816 0 Loop time of 1.24204 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.048143588 -508.048159863 -508.048159863 Force two-norm initial, final = 0.0512255 4.90196e-12 Force max component initial, final = 0.0390626 2.79462e-12 Final line search alpha, max atom move = 1 2.79462e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1312 | 1.1312 | 1.1312 | 0.0 | 91.07 Neigh | 0.0077171 | 0.0077171 | 0.0077171 | 0.0 | 0.62 Comm | 0.025036 | 0.025036 | 0.025036 | 0.0 | 2.02 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.05 Other | | 0.07728 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39129 -508.0514 -508.0514 -36.814914 -19.31315 -37.26105 -53.870542 -508.0514 0 39200 -508.05142 -508.05142 -0.9106884 0.39695941 -2.9246625 -0.20436209 -508.05142 0 39300 -508.05142 -508.05142 -0.5840235 0.72843361 -0.83752333 -1.6429808 -508.05142 0 39400 -508.05142 -508.05142 -0.29869374 -0.56739192 -0.74113342 0.4124441 -508.05142 0 39500 -508.05142 -508.05142 -0.0044052837 -0.092855834 -0.15635372 0.2359937 -508.05142 0 39600 -508.05142 -508.05142 0.037660078 0.024717479 0.036281377 0.051981377 -508.05142 0 39700 -508.05142 -508.05142 6.6465629e-06 7.7628665e-06 5.8292689e-06 6.3475534e-06 -508.05142 0 39800 -508.05142 -508.05142 -2.8039661e-08 7.2335925e-08 -1.285451e-07 -2.790981e-08 -508.05142 0 39900 -508.05142 -508.05142 -1.5586593e-08 -1.7595056e-08 9.8921616e-10 -3.0153941e-08 -508.05142 0 39937 -508.05142 -508.05142 2.2019117e-09 1.4284182e-09 2.3301717e-09 2.8471452e-09 -508.05142 0 Loop time of 1.79619 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.051397423 -508.051416809 -508.051416809 Force two-norm initial, final = 0.0566823 3.75201e-12 Force max component initial, final = 0.0425187 2.24715e-12 Final line search alpha, max atom move = 1 2.24715e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6396 | 1.6396 | 1.6396 | 0.0 | 91.28 Neigh | 0.0078115 | 0.0078115 | 0.0078115 | 0.0 | 0.43 Comm | 0.035882 | 0.035882 | 0.035882 | 0.0 | 2.00 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.06 Other | | 0.1117 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39937 -508.0553 -508.0553 -40.550623 -22.227895 -41.489826 -57.934148 -508.0553 0 40000 -508.05532 -508.05532 -0.42417125 -0.56004813 -0.93849973 0.22603411 -508.05532 0 40100 -508.05532 -508.05532 0.0082971372 0.08722425 -0.078476472 0.016143633 -508.05532 0 40200 -508.05532 -508.05532 0.00016675417 0.00033269666 -9.4522966e-05 0.00026208881 -508.05532 0 40300 -508.05532 -508.05532 -4.6524757e-06 -4.3316134e-06 -6.9835722e-06 -2.6422415e-06 -508.05532 0 40366 -508.05532 -508.05532 1.1776031e-08 2.0524847e-08 2.9215864e-09 1.188166e-08 -508.05532 0 Loop time of 0.968158 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.055298106 -508.055320691 -508.055320691 Force two-norm initial, final = 0.0618808 2.02594e-11 Force max component initial, final = 0.0457244 1.61987e-11 Final line search alpha, max atom move = 1 1.61987e-11 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88053 | 0.88053 | 0.88053 | 0.0 | 90.95 Neigh | 0.0072782 | 0.0072782 | 0.0072782 | 0.0 | 0.75 Comm | 0.019294 | 0.019294 | 0.019294 | 0.0 | 1.99 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.05 Other | | 0.06045 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40366 -508.05985 -508.05985 -43.616217 -23.809171 -45.614769 -61.42471 -508.05985 0 40400 -508.05988 -508.05988 -8.9716421 -9.598561 -8.1176758 -9.1986895 -508.05988 0 40500 -508.05988 -508.05988 -0.22044138 -0.11237325 -0.54554677 -0.0034041309 -508.05988 0 40600 -508.05988 -508.05988 -0.14585001 0.16481922 -0.11577662 -0.48659265 -508.05988 0 40700 -508.05988 -508.05988 0.16456195 0.11779996 0.20835503 0.16753084 -508.05988 0 40800 -508.05988 -508.05988 -0.092001637 -0.032143296 -0.097038205 -0.14682341 -508.05988 0 40900 -508.05988 -508.05988 -0.0016023848 -0.0005461906 -0.00025780659 -0.0040031573 -508.05988 0 41000 -508.05988 -508.05988 -1.4858912e-05 -6.1049977e-05 7.1064618e-05 -5.4591378e-05 -508.05988 0 41100 -508.05988 -508.05988 1.8058491e-06 1.8179466e-06 1.9744777e-06 1.625123e-06 -508.05988 0 41159 -508.05988 -508.05988 1.4996758e-08 1.4044019e-08 2.2426839e-08 8.5194149e-09 -508.05988 0 Loop time of 1.7879 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.059852917 -508.05987857 -508.05987857 Force two-norm initial, final = 0.0663858 3.41929e-11 Force max component initial, final = 0.0484774 1.7699e-11 Final line search alpha, max atom move = 1 1.7699e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6245 | 1.6245 | 1.6245 | 0.0 | 90.86 Neigh | 0.015927 | 0.015927 | 0.015927 | 0.0 | 0.89 Comm | 0.035691 | 0.035691 | 0.035691 | 0.0 | 2.00 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.05 Other | | 0.1107 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37534 ave 37534 max 37534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37534 Ave neighs/atom = 323.569 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41159 -508.06506 -508.06506 -46.004386 -24.08131 -49.613386 -64.318463 -508.06506 0 41200 -508.06509 -508.06509 0.42970173 2.3961711 1.5126957 -2.6197617 -508.06509 0 41300 -508.06509 -508.06509 0.40617384 -0.58569076 1.2552959 0.54891635 -508.06509 0 41400 -508.06509 -508.06509 0.33196634 0.39474516 0.30730716 0.2938467 -508.06509 0 41500 -508.06509 -508.06509 -0.0012797299 0.0040040648 -0.0042827978 -0.0035604567 -508.06509 0 41600 -508.06509 -508.06509 8.9864292e-09 -1.115138e-05 -2.043168e-07 1.1382656e-05 -508.06509 0 41700 -508.06509 -508.06509 1.9152468e-08 9.9176587e-08 -1.6367206e-08 -2.5351978e-08 -508.06509 0 41773 -508.06509 -508.06509 -1.9495005e-09 9.2221986e-10 -3.5372299e-09 -3.2334916e-09 -508.06509 0 Loop time of 1.41641 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.065062942 -508.06509144 -508.06509144 Force two-norm initial, final = 0.0701827 7.11961e-12 Force max component initial, final = 0.0507591 2.79142e-12 Final line search alpha, max atom move = 1 2.79142e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2853 | 1.2853 | 1.2853 | 0.0 | 90.74 Neigh | 0.013659 | 0.013659 | 0.013659 | 0.0 | 0.96 Comm | 0.028362 | 0.028362 | 0.028362 | 0.0 | 2.00 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.06 Other | | 0.0882 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37534 ave 37534 max 37534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37534 Ave neighs/atom = 323.569 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41773 -508.07092 -508.07092 -47.712572 -23.109988 -53.473139 -66.55459 -508.07092 0 41800 -508.07095 -508.07095 -6.2642742 -12.503624 0.46763748 -6.7568354 -508.07095 0 41900 -508.07095 -508.07095 -0.29047142 -1.4962734 0.23383411 0.39102501 -508.07095 0 42000 -508.07095 -508.07095 0.025705517 0.21218254 -0.042901067 -0.092164926 -508.07095 0 42100 -508.07095 -508.07095 0.00037249498 -7.2304106e-05 0.00099507106 0.000194718 -508.07095 0 42200 -508.07095 -508.07095 4.8885165e-08 1.9236121e-07 2.0574966e-07 -2.5145538e-07 -508.07095 0 42300 -508.07095 -508.07095 -2.6515975e-10 -4.7027345e-09 -1.3446971e-09 5.2519523e-09 -508.07095 0 42400 -508.07095 -508.07095 3.6455755e-09 5.6822425e-09 -3.303063e-09 8.557547e-09 -508.07095 0 42500 -508.07095 -508.07095 2.6365266e-09 5.4446823e-09 2.2639605e-09 2.0093691e-10 -508.07095 0 Loop time of 1.65054 on 1 procs for 727 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.070923197 -508.070954171 -508.070954171 Force two-norm initial, final = 0.0732763 4.90231e-12 Force max component initial, final = 0.0525216 4.29652e-12 Final line search alpha, max atom move = 1 4.29652e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.504 | 1.504 | 1.504 | 0.0 | 91.12 Neigh | 0.0099521 | 0.0099521 | 0.0099521 | 0.0 | 0.60 Comm | 0.032784 | 0.032784 | 0.032784 | 0.0 | 1.99 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.05 Other | | 0.1028 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37534 ave 37534 max 37534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37534 Ave neighs/atom = 323.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42500 -508.07742 -508.07742 -48.113767 -20.117955 -57.183026 -67.040321 -508.07742 0 42600 -508.07745 -508.07745 -0.77492268 0.33638093 -1.5549928 -1.1061562 -508.07745 0 42700 -508.07745 -508.07745 -0.025481303 -0.15160511 0.032384076 0.042777123 -508.07745 0 42800 -508.07745 -508.07745 0.0015887585 0.0057131625 4.6701332e-05 -0.00099358824 -508.07745 0 42900 -508.07745 -508.07745 -8.2384717e-08 -2.0203006e-06 2.0700254e-06 -2.9687889e-07 -508.07745 0 43000 -508.07745 -508.07745 2.8334654e-08 -2.5511383e-08 6.310448e-08 4.7410866e-08 -508.07745 0 43100 -508.07745 -508.07745 2.7755753e-09 -3.4369557e-10 2.0067788e-09 6.6636428e-09 -508.07745 0 43200 -508.07745 -508.07745 -7.4132821e-11 -2.6514794e-09 7.4684622e-10 1.6822347e-09 -508.07745 0 43283 -508.07745 -508.07745 -2.7192699e-09 4.1136512e-09 -5.9614979e-09 -6.309963e-09 -508.07745 0 Loop time of 1.76283 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.07741973 -508.07745175 -508.07745175 Force two-norm initial, final = 0.0748865 7.85208e-12 Force max component initial, final = 0.0529025 4.9792e-12 Final line search alpha, max atom move = 1 4.9792e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6091 | 1.6091 | 1.6091 | 0.0 | 91.28 Neigh | 0.0091071 | 0.0091071 | 0.0091071 | 0.0 | 0.52 Comm | 0.034866 | 0.034866 | 0.034866 | 0.0 | 1.98 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.06 Other | | 0.1086 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37534 ave 37534 max 37534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37534 Ave neighs/atom = 323.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43283 -508.08452 -508.08452 -47.020108 -14.966899 -60.728252 -65.365174 -508.08452 0 43300 -508.08455 -508.08455 -5.3741445 -41.312479 4.5334189 20.656626 -508.08455 0 43400 -508.08455 -508.08455 0.2506015 -1.7012331 2.1366022 0.31643546 -508.08455 0 43500 -508.08455 -508.08455 -0.32795998 0.098914781 0.19812559 -1.2809203 -508.08455 0 43600 -508.08455 -508.08455 0.032123237 -0.2415988 0.21983406 0.11813445 -508.08455 0 43700 -508.08455 -508.08455 0.00028330711 -0.0044125139 -0.00479375 0.010056185 -508.08455 0 43800 -508.08455 -508.08455 -1.260139e-05 -2.4923676e-05 -7.9289808e-05 6.6409315e-05 -508.08455 0 43900 -508.08455 -508.08455 -4.9718841e-08 -1.1284e-07 8.2739349e-08 -1.1905587e-07 -508.08455 0 43977 -508.08455 -508.08455 -1.1423411e-09 -8.2173887e-09 -7.112591e-10 5.5016244e-09 -508.08455 0 Loop time of 1.5431 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 = -508.084521921 -508.084553335 -508.084553335 Force two-norm initial, final = 0.0749412 9.5661e-12 Force max component initial, final = 0.0515783 6.4839e-12 Final line search alpha, max atom move = 1 6.4839e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4092 | 1.4092 | 1.4092 | 0.0 | 91.32 Neigh | 0.0070188 | 0.0070188 | 0.0070188 | 0.0 | 0.45 Comm | 0.030437 | 0.030437 | 0.030437 | 0.0 | 1.97 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.05 Other | | 0.09549 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37518 ave 37518 max 37518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37518 Ave neighs/atom = 323.431 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 : 43977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43977 -508.09219 -508.09219 -44.846548 -8.3354336 -64.095269 -62.108943 -508.09219 0 44000 -508.09221 -508.09221 3.6045924 10.3834 9.2291723 -8.7987952 -508.09221 0 44100 -508.09222 -508.09222 -0.051440807 -1.0875408 0.10181792 0.8314005 -508.09222 0 44200 -508.09222 -508.09222 -9.8826508e-05 -0.00066590449 -0.00069763859 0.0010670636 -508.09222 0 44300 -508.09222 -508.09222 -2.2361471e-07 3.1673283e-07 -1.8853084e-06 8.9773145e-07 -508.09222 0 44400 -508.09222 -508.09222 -2.4906236e-08 1.5892062e-08 -3.4843709e-08 -5.576706e-08 -508.09222 0 44465 -508.09222 -508.09222 -6.6855442e-10 -5.1291677e-10 -3.1917694e-09 1.6990229e-09 -508.09222 0 Loop time of 1.10273 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.092185416 -508.092215306 -508.092215306 Force two-norm initial, final = 0.0742045 7.11935e-12 Force max component initial, final = 0.0505739 2.51837e-12 Final line search alpha, max atom move = 1 2.51837e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99872 | 0.99872 | 0.99872 | 0.0 | 90.57 Neigh | 0.013165 | 0.013165 | 0.013165 | 0.0 | 1.19 Comm | 0.022495 | 0.022495 | 0.022495 | 0.0 | 2.04 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.05 Other | | 0.06767 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37518 ave 37518 max 37518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37518 Ave neighs/atom = 323.431 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 : 44465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44465 -508.10036 -508.10036 -41.486654 -0.16657074 -67.274203 -57.019187 -508.10036 0 44500 -508.10038 -508.10038 -0.20492353 2.5362581 -0.10738109 -3.0436476 -508.10038 0 44600 -508.10038 -508.10038 -0.42756956 -1.5068817 0.51216795 -0.28799493 -508.10038 0 44700 -508.10038 -508.10038 2.5833202 2.7134238 2.1146089 2.921928 -508.10038 0 44800 -508.10038 -508.10038 0.40345861 0.18070852 0.58959002 0.44007728 -508.10038 0 44900 -508.10038 -508.10038 -0.061912611 0.001206626 -0.074533143 -0.11241132 -508.10038 0 45000 -508.10038 -508.10038 0.0007797437 0.00066309662 0.00097016422 0.00070597025 -508.10038 0 45100 -508.10038 -508.10038 -1.1260086e-05 -1.6371416e-05 -2.3959624e-05 6.5507831e-06 -508.10038 0 45200 -508.10038 -508.10038 5.5986243e-08 1.2265325e-07 -4.8400708e-08 9.3706188e-08 -508.10038 0 45300 -508.10038 -508.10038 -2.0056349e-09 6.4295607e-09 -3.4598218e-09 -8.9866435e-09 -508.10038 0 45347 -508.10038 -508.10038 -1.2327362e-09 -1.2243686e-08 5.6503469e-09 2.8951306e-09 -508.10038 0 Loop time of 1.96928 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.100356315 -508.100383615 -508.100383615 Force two-norm initial, final = 0.0728785 1.49946e-11 Force max component initial, final = 0.05308 9.65998e-12 Final line search alpha, max atom move = 1 9.65998e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7972 | 1.7972 | 1.7972 | 0.0 | 91.26 Neigh | 0.010246 | 0.010246 | 0.010246 | 0.0 | 0.52 Comm | 0.039083 | 0.039083 | 0.039083 | 0.0 | 1.98 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.05 Other | | 0.1215 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37518 ave 37518 max 37518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37518 Ave neighs/atom = 323.431 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45347 -508.10897 -508.10897 -36.686769 9.7831525 -70.255308 -49.588151 -508.10897 0 45400 -508.10899 -508.10899 3.6682233 5.363033 1.6456367 3.9960002 -508.10899 0 45500 -508.10899 -508.10899 0.38897936 1.7068829 0.60351461 -1.1434595 -508.10899 0 45600 -508.10899 -508.10899 0.27991892 0.44886846 -0.041194479 0.43208278 -508.10899 0 45700 -508.10899 -508.10899 0.0065618303 -0.13626284 0.39820641 -0.24225808 -508.10899 0 45800 -508.10899 -508.10899 -1.9025513e-05 0.0001552719 8.2165315e-05 -0.00029451375 -508.10899 0 45900 -508.10899 -508.10899 -2.76203e-07 -1.3654769e-06 1.3797076e-06 -8.4283978e-07 -508.10899 0 46000 -508.10899 -508.10899 5.3440051e-09 2.4482871e-10 1.4185287e-09 1.4368658e-08 -508.10899 0 46100 -508.10899 -508.10899 -4.0761529e-09 -9.5846338e-10 -2.1179458e-09 -9.1520495e-09 -508.10899 0 46112 -508.10899 -508.10899 9.5845816e-09 9.9461764e-09 1.7890548e-08 9.1702081e-10 -508.10899 0 Loop time of 1.69563 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.108966715 -508.108990035 -508.108990035 Force two-norm initial, final = 0.0712396 1.6261e-11 Force max component initial, final = 0.05543 1.41151e-11 Final line search alpha, max atom move = 1 1.41151e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5517 | 1.5517 | 1.5517 | 0.0 | 91.51 Neigh | 0.0047662 | 0.0047662 | 0.0047662 | 0.0 | 0.28 Comm | 0.033343 | 0.033343 | 0.033343 | 0.0 | 1.97 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.05 Other | | 0.1047 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37518 ave 37518 max 37518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37518 Ave neighs/atom = 323.431 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 : 46112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46112 -508.11794 -508.11794 -31.000533 20.659537 -73.027668 -40.633467 -508.11794 0 46200 -508.11796 -508.11796 -1.8177614 -1.4585413 -1.7756249 -2.219118 -508.11796 0 46300 -508.11796 -508.11796 -0.30526223 0.010401647 0.17198087 -1.0981692 -508.11796 0 46400 -508.11796 -508.11796 0.052336281 0.086280406 0.12059983 -0.049871388 -508.11796 0 46500 -508.11796 -508.11796 -0.0073904557 -0.007018282 -0.0082354124 -0.0069176727 -508.11796 0 46600 -508.11796 -508.11796 -7.7030366e-07 -9.9829419e-07 -1.0763626e-06 -2.3625419e-07 -508.11796 0 46700 -508.11796 -508.11796 4.4564001e-09 5.4340229e-09 4.9463956e-09 2.9887819e-09 -508.11796 0 46787 -508.11796 -508.11796 -1.1962081e-09 5.5152389e-09 -3.9363867e-09 -5.1674765e-09 -508.11796 0 Loop time of 1.52786 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.11793658 -508.117955448 -508.117955448 Force two-norm initial, final = 0.0704009 8.03666e-12 Force max component initial, final = 0.0576154 4.35108e-12 Final line search alpha, max atom move = 1 4.35108e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3911 | 1.3911 | 1.3911 | 0.0 | 91.05 Neigh | 0.0097704 | 0.0097704 | 0.0097704 | 0.0 | 0.64 Comm | 0.030391 | 0.030391 | 0.030391 | 0.0 | 1.99 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.05 Other | | 0.09565 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37518 ave 37518 max 37518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37518 Ave neighs/atom = 323.431 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46787 -508.12718 -508.12718 -24.916568 31.736879 -75.585301 -30.901281 -508.12718 0 46800 -508.12719 -508.12719 -0.53220912 -1.0473962 12.193632 -12.742863 -508.12719 0 46900 -508.1272 -508.1272 -0.23982449 -0.84493217 0.45364787 -0.32818917 -508.1272 0 47000 -508.1272 -508.1272 0.47011034 0.77810972 0.54269445 0.089526861 -508.1272 0 47100 -508.1272 -508.1272 0.1678994 0.1123867 0.68517445 -0.29386295 -508.1272 0 47200 -508.1272 -508.1272 -0.0006903096 -0.0038233351 0.0023069428 -0.00055453651 -508.1272 0 47300 -508.1272 -508.1272 -3.2340179e-06 -3.2078632e-05 -1.5275003e-05 3.7651581e-05 -508.1272 0 47400 -508.1272 -508.1272 9.8418827e-10 1.6180737e-07 -2.1295392e-07 5.4099113e-08 -508.1272 0 47500 -508.1272 -508.1272 -1.2460227e-09 -1.0594053e-08 -4.1039454e-09 1.095993e-08 -508.1272 0 47514 -508.1272 -508.1272 -7.4897769e-09 3.1294295e-08 6.015859e-08 -1.1392222e-07 -508.1272 0 Loop time of 1.57133 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.127181377 -508.127196059 -508.127196059 Force two-norm initial, final = 0.0710691 1.06017e-10 Force max component initial, final = 0.0596315 8.98758e-11 Final line search alpha, max atom move = 1 8.98758e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.437 | 1.437 | 1.437 | 0.0 | 91.45 Neigh | 0.0065978 | 0.0065978 | 0.0065978 | 0.0 | 0.42 Comm | 0.030903 | 0.030903 | 0.030903 | 0.0 | 1.97 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.05 Other | | 0.09582 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47514 -508.13662 -508.13662 -18.796219 42.495328 -77.925315 -20.958669 -508.13662 0 47600 -508.13663 -508.13663 -0.75303343 -0.60780868 -2.7890696 1.137778 -508.13663 0 47700 -508.13663 -508.13663 -1.2070687 -1.8597046 -1.4383377 -0.32316388 -508.13663 0 47800 -508.13663 -508.13663 -0.56943949 -0.93254394 -0.35789466 -0.41787989 -508.13663 0 47900 -508.13663 -508.13663 -0.15177268 -0.20429354 -0.12183745 -0.12918705 -508.13663 0 48000 -508.13663 -508.13663 -0.000845916 -0.00036218818 -0.0013977096 -0.0007778502 -508.13663 0 48100 -508.13663 -508.13663 -8.0145747e-08 3.9303033e-07 8.4194748e-09 -6.4188705e-07 -508.13663 0 48200 -508.13663 -508.13663 1.4112205e-08 -3.1919845e-08 2.8340614e-08 4.5915847e-08 -508.13663 0 48208 -508.13663 -508.13663 6.4788015e-08 1.1019361e-07 8.7242984e-08 -3.0725508e-09 -508.13663 0 Loop time of 1.55974 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 = -508.136616824 -508.136628012 -508.136628012 Force two-norm initial, final = 0.0733947 1.11293e-10 Force max component initial, final = 0.0614762 8.69295e-11 Final line search alpha, max atom move = 1 8.69295e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4306 | 1.4306 | 1.4306 | 0.0 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030698 | 0.030698 | 0.030698 | 0.0 | 1.97 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.05 Other | | 0.09746 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48208 -508.14616 -508.14616 -12.893599 52.588282 -80.048656 -11.220424 -508.14616 0 48300 -508.14617 -508.14617 -0.26026591 -0.15610536 0.47194499 -1.0966374 -508.14617 0 48400 -508.14617 -508.14617 -0.44879506 -0.42818563 -0.58715734 -0.33104219 -508.14617 0 48500 -508.14617 -508.14617 -0.05421344 -0.10119537 -0.12157012 0.060125173 -508.14617 0 48600 -508.14617 -508.14617 0.0094749855 -0.0038067265 0.021328845 0.010902837 -508.14617 0 48700 -508.14617 -508.14617 1.4920569e-06 -3.988558e-07 3.5020476e-06 1.3729788e-06 -508.14617 0 48800 -508.14617 -508.14617 3.0809368e-08 4.9209188e-08 -2.38441e-07 2.8165991e-07 -508.14617 0 48867 -508.14617 -508.14617 -1.6581316e-11 4.1870652e-12 -1.0339767e-09 9.8004568e-10 -508.14617 0 Loop time of 1.50293 on 1 procs for 659 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.146161907 -508.146170452 -508.146170452 Force two-norm initial, final = 0.0770966 4.45855e-12 Force max component initial, final = 0.0631503 1.55137e-12 Final line search alpha, max atom move = 1 1.55137e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3761 | 1.3761 | 1.3761 | 0.0 | 91.56 Neigh | 0.0014241 | 0.0014241 | 0.0014241 | 0.0 | 0.09 Comm | 0.029635 | 0.029635 | 0.029635 | 0.0 | 1.97 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.05 Other | | 0.09481 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48867 -508.15574 -508.15574 -7.3765304 61.804645 -81.958232 -1.9760039 -508.15574 0 48900 -508.15575 -508.15575 0.32157403 1.5648885 -2.0072796 1.4071132 -508.15575 0 49000 -508.15575 -508.15575 -0.7462753 -0.019325542 -0.81021414 -1.4092862 -508.15575 0 49100 -508.15575 -508.15575 -0.02063567 -0.16706779 0.1183604 -0.013199619 -508.15575 0 49200 -508.15575 -508.15575 0.010345084 0.0063235478 0.025243118 -0.00053141306 -508.15575 0 49300 -508.15575 -508.15575 -4.3644787e-05 -0.00010195129 -1.1223038e-05 -1.7760031e-05 -508.15575 0 49400 -508.15575 -508.15575 2.1610474e-08 2.6992916e-08 2.0173177e-08 1.7665328e-08 -508.15575 0 49431 -508.15575 -508.15575 5.1673337e-08 3.694008e-08 5.215129e-08 6.5928641e-08 -508.15575 0 Loop time of 1.24688 on 1 procs for 564 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.155740631 -508.155747369 -508.155747369 Force two-norm initial, final = 0.0816924 7.25411e-11 Force max component initial, final = 0.064656 5.20101e-11 Final line search alpha, max atom move = 1 5.20101e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1444 | 1.1444 | 1.1444 | 0.0 | 91.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024688 | 0.024688 | 0.024688 | 0.0 | 1.98 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.06 Other | | 0.07688 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37278 ave 37278 max 37278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37278 Ave neighs/atom = 321.362 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 : 49431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49431 -508.16528 -508.16528 -2.3466745 70.034281 -83.657379 6.5830737 -508.16528 0 49500 -508.16529 -508.16529 -0.073291502 0.22576534 -0.051210536 -0.39442931 -508.16529 0 49600 -508.16529 -508.16529 0.032667324 0.04400575 0.043413358 0.010582864 -508.16529 0 49700 -508.16529 -508.16529 0.0063438927 -0.0024751621 -0.012273704 0.033780544 -508.16529 0 49800 -508.16529 -508.16529 0.00016184006 -0.00017216979 -0.00014405246 0.00080174244 -508.16529 0 49900 -508.16529 -508.16529 -1.2365391e-08 -1.5855884e-08 -5.3709932e-08 3.2469641e-08 -508.16529 0 49973 -508.16529 -508.16529 -3.745237e-08 -2.038841e-08 -4.7763405e-08 -4.4205296e-08 -508.16529 0 Loop time of 1.22358 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.165282921 -508.16528858 -508.16528858 Force two-norm initial, final = 0.0866949 5.44311e-11 Force max component initial, final = 0.0659959 3.76812e-11 Final line search alpha, max atom move = 1 3.76812e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1221 | 1.1221 | 1.1221 | 0.0 | 91.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023917 | 0.023917 | 0.023917 | 0.0 | 1.95 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.06 Other | | 0.0767 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37278 ave 37278 max 37278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37278 Ave neighs/atom = 321.362 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 : 49973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49973 -508.17472 -508.17472 2.1436841 77.239387 -85.148678 14.340343 -508.17472 0 50000 -508.17473 -508.17473 0.00074440155 1.6152124 -2.6472935 1.0343143 -508.17473 0 50100 -508.17473 -508.17473 0.0055162219 -0.057667585 0.041557869 0.032658381 -508.17473 0 50200 -508.17473 -508.17473 0.0016146645 0.0012734612 0.0011202111 0.0024503214 -508.17473 0 50300 -508.17473 -508.17473 7.0038061e-05 0.00021676324 6.0421493e-05 -6.7070552e-05 -508.17473 0 50400 -508.17473 -508.17473 -1.5422973e-08 1.1323141e-08 -1.8308464e-08 -3.9283595e-08 -508.17473 0 50479 -508.17473 -508.17473 -9.1358351e-09 -1.3587614e-08 -9.1682305e-09 -4.6516607e-09 -508.17473 0 Loop time of 1.12579 on 1 procs for 506 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.174724954 -508.174730113 -508.174730113 Force two-norm initial, final = 0.0917091 1.35137e-11 Force max component initial, final = 0.0671722 1.07186e-11 Final line search alpha, max atom move = 1 1.07186e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0332 | 1.0332 | 1.0332 | 0.0 | 91.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021989 | 0.021989 | 0.021989 | 0.0 | 1.95 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.05 Other | | 0.06991 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37278 ave 37278 max 37278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37278 Ave neighs/atom = 321.362 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 : 50479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50479 -508.18401 -508.18401 6.0748494 83.432172 -86.435955 21.228331 -508.18401 0 50500 -508.18401 -508.18401 -5.1414301 -4.2430202 -8.4278325 -2.7534377 -508.18401 0 50600 -508.18401 -508.18401 0.32968199 0.47953177 0.099557339 0.40995686 -508.18401 0 50700 -508.18401 -508.18401 0.51034769 0.31258281 0.89574549 0.32271478 -508.18401 0 50800 -508.18401 -508.18401 0.0937502 0.13775727 0.0045727917 0.13892054 -508.18401 0 50900 -508.18401 -508.18401 0.00039114581 0.0017356559 0.0014392254 -0.0020014438 -508.18401 0 51000 -508.18401 -508.18401 -1.323508e-06 3.4648259e-06 -5.0608802e-06 -2.3744699e-06 -508.18401 0 51011 -508.18401 -508.18401 3.9627365e-07 3.2208178e-05 -2.3072848e-05 -7.9465088e-06 -508.18401 0 Loop time of 1.19364 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.184009136 -508.184014219 -508.184014219 Force two-norm initial, final = 0.0964551 3.19878e-08 Force max component initial, final = 0.0681879 2.54076e-08 Final line search alpha, max atom move = 1 2.54076e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0904 | 1.0904 | 1.0904 | 0.0 | 91.35 Neigh | 0.0037689 | 0.0037689 | 0.0037689 | 0.0 | 0.32 Comm | 0.02384 | 0.02384 | 0.02384 | 0.0 | 2.00 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.05 Other | | 0.07489 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37290 ave 37290 max 37290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37290 Ave neighs/atom = 321.466 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51011 -508.19308 -508.19308 9.4504211 88.658276 -87.523125 27.216112 -508.19308 0 51100 -508.19309 -508.19309 0.18156112 0.21265552 0.18405785 0.14796999 -508.19309 0 51200 -508.19309 -508.19309 0.037969539 0.016841096 0.15474435 -0.057676832 -508.19309 0 51300 -508.19309 -508.19309 0.012984878 0.035670718 0.0037236678 -0.00043975247 -508.19309 0 51400 -508.19309 -508.19309 -0.00070109969 -0.00074495565 -0.00069388912 -0.00066445429 -508.19309 0 51500 -508.19309 -508.19309 2.6551644e-07 2.5879153e-07 3.6227191e-07 1.7548588e-07 -508.19309 0 51600 -508.19309 -508.19309 6.8736565e-09 8.0101348e-09 2.409791e-08 -1.1487075e-08 -508.19309 0 51634 -508.19309 -508.19309 -6.5771635e-09 -7.9166433e-09 1.5122369e-08 -2.6937216e-08 -508.19309 0 Loop time of 1.38497 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.19308386 -508.193089151 -508.193089151 Force two-norm initial, final = 0.100752 2.5653e-11 Force max component initial, final = 0.0699414 2.12503e-11 Final line search alpha, max atom move = 1 2.12503e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2685 | 1.2685 | 1.2685 | 0.0 | 91.59 Neigh | 0.0020597 | 0.0020597 | 0.0020597 | 0.0 | 0.15 Comm | 0.027592 | 0.027592 | 0.027592 | 0.0 | 1.99 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.05 Other | | 0.08598 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37290 ave 37290 max 37290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37290 Ave neighs/atom = 321.466 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 : 51634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51634 -508.2019 -508.2019 12.289963 92.984433 -88.413506 32.298962 -508.2019 0 51700 -508.20191 -508.20191 -0.41511985 0.81003038 -1.3563247 -0.69906527 -508.20191 0 51800 -508.20191 -508.20191 1.040343 0.8880632 1.8496741 0.38329159 -508.20191 0 51900 -508.20191 -508.20191 0.5274074 0.80104601 0.21427136 0.56690482 -508.20191 0 52000 -508.20191 -508.20191 0.072979119 0.0083893542 0.15305746 0.05749054 -508.20191 0 52100 -508.20191 -508.20191 1.2113077e-06 -9.964852e-05 9.7688071e-05 5.5943718e-06 -508.20191 0 52200 -508.20191 -508.20191 9.5358323e-08 2.8375728e-07 2.0447321e-07 -2.0215553e-07 -508.20191 0 52223 -508.20191 -508.20191 -4.0435238e-09 2.8902217e-09 -2.1370785e-09 -1.2883715e-08 -508.20191 0 Loop time of 1.35544 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.201903143 -508.201908805 -508.201908805 Force two-norm initial, final = 0.104496 1.28082e-11 Force max component initial, final = 0.0733548 1.01638e-11 Final line search alpha, max atom move = 1 1.01638e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2414 | 1.2414 | 1.2414 | 0.0 | 91.59 Neigh | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 0.11 Comm | 0.026514 | 0.026514 | 0.026514 | 0.0 | 1.96 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.05 Other | | 0.08515 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37290 ave 37290 max 37290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37290 Ave neighs/atom = 321.466 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 : 52223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52223 -508.21043 -508.21043 14.623181 96.489543 -89.1108 36.490801 -508.21043 0 52300 -508.21043 -508.21043 1.1477359 -0.86955668 3.0965841 1.2161801 -508.21043 0 52400 -508.21043 -508.21043 0.96816043 0.9961775 0.28439979 1.623904 -508.21043 0 52500 -508.21043 -508.21043 -0.084209637 -0.36632645 -0.27825264 0.39195019 -508.21043 0 52600 -508.21043 -508.21043 0.017482076 0.066514558 0.086995023 -0.10106335 -508.21043 0 52700 -508.21043 -508.21043 7.3414433e-05 5.4146162e-05 9.5027224e-05 7.1069912e-05 -508.21043 0 52800 -508.21043 -508.21043 2.324677e-08 -6.2815099e-08 -3.0425005e-08 1.6298042e-07 -508.21043 0 52900 -508.21043 -508.21043 1.1784239e-08 5.3542967e-09 3.0346671e-09 2.6963752e-08 -508.21043 0 52910 -508.21043 -508.21043 5.4251625e-10 1.4672575e-09 9.3154602e-10 -7.7125483e-10 -508.21043 0 Loop time of 1.5349 on 1 procs for 687 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.210426191 -508.210432293 -508.210432293 Force two-norm initial, final = 0.107637 2.03333e-12 Force max component initial, final = 0.0761207 1.15748e-12 Final line search alpha, max atom move = 1 1.15748e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4063 | 1.4063 | 1.4063 | 0.0 | 91.62 Neigh | 0.0030711 | 0.0030711 | 0.0030711 | 0.0 | 0.20 Comm | 0.029869 | 0.029869 | 0.029869 | 0.0 | 1.95 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.05 Other | | 0.09468 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37290 ave 37290 max 37290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37290 Ave neighs/atom = 321.466 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52910 -508.21862 -508.21862 16.475673 99.252427 -89.63936 39.813952 -508.21862 0 53000 -508.21862 -508.21862 1.4824461 1.3765837 1.4958612 1.5748933 -508.21862 0 53100 -508.21862 -508.21862 0.60890258 0.46854536 0.49731096 0.8608514 -508.21862 0 53200 -508.21862 -508.21862 0.057681888 -0.031870946 -0.04116362 0.24608023 -508.21862 0 53300 -508.21862 -508.21862 -0.024334061 -0.034445279 -0.025048903 -0.013508002 -508.21862 0 53400 -508.21862 -508.21862 -0.0052882751 -0.0064030261 -0.0020431828 -0.0074186165 -508.21862 0 53500 -508.21862 -508.21862 -1.0795736e-05 -1.4254233e-05 -1.1635087e-05 -6.4978888e-06 -508.21862 0 53600 -508.21862 -508.21862 -2.5214968e-06 -1.2158677e-06 -4.6166391e-06 -1.7319835e-06 -508.21862 0 53700 -508.21862 -508.21862 2.3756806e-08 4.1820783e-08 5.4653418e-09 2.3984294e-08 -508.21862 0 53800 -508.21862 -508.21862 3.7158393e-10 1.7706564e-09 2.9754105e-10 -9.5344561e-10 -508.21862 0 53893 -508.21862 -508.21862 -7.3527297e-11 2.119726e-09 -5.9447873e-09 3.6044794e-09 -508.21862 0 Loop time of 2.19758 on 1 procs for 983 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.218616928 -508.218623465 -508.218623465 Force two-norm initial, final = 0.110169 5.89241e-12 Force max component initial, final = 0.0783013 4.69021e-12 Final line search alpha, max atom move = 1 4.69021e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0137 | 2.0137 | 2.0137 | 0.0 | 91.63 Neigh | 0.0030239 | 0.0030239 | 0.0030239 | 0.0 | 0.14 Comm | 0.04297 | 0.04297 | 0.04297 | 0.0 | 1.96 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.05 Other | | 0.1365 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37274 ave 37274 max 37274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37274 Ave neighs/atom = 321.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53893 -508.22644 -508.22644 17.875156 101.35226 -90.02506 42.298266 -508.22644 0 53900 -508.22645 -508.22645 -1.2086082 3.8392502 -26.464583 18.999508 -508.22645 0 54000 -508.22645 -508.22645 0.42821544 0.90900813 0.85144598 -0.47580779 -508.22645 0 54100 -508.22645 -508.22645 -0.27791001 -0.21932755 0.11002873 -0.72443123 -508.22645 0 54200 -508.22645 -508.22645 -0.21831338 -0.25361043 -0.27196256 -0.12936716 -508.22645 0 54300 -508.22645 -508.22645 0.026922232 0.027967942 0.031901123 0.020897631 -508.22645 0 54400 -508.22645 -508.22645 8.5923525e-06 -1.3113246e-05 -3.2906308e-05 7.1796611e-05 -508.22645 0 54500 -508.22645 -508.22645 2.9595625e-08 7.8639857e-09 4.5599889e-08 3.5323001e-08 -508.22645 0 54547 -508.22645 -508.22645 5.6764793e-09 1.1585283e-08 3.8535622e-09 1.5905929e-09 -508.22645 0 Loop time of 1.45661 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.226443493 -508.226450409 -508.226450409 Force two-norm initial, final = 0.112111 1.13206e-11 Force max component initial, final = 0.079959 9.13959e-12 Final line search alpha, max atom move = 1 9.13959e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3366 | 1.3366 | 1.3366 | 0.0 | 91.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028449 | 0.028449 | 0.028449 | 0.0 | 1.95 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.05 Other | | 0.0906 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37258 ave 37258 max 37258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37258 Ave neighs/atom = 321.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54547 -508.23388 -508.23388 18.85907 102.8715 -90.275669 43.981373 -508.23388 0 54600 -508.23388 -508.23388 -0.82412641 -0.49146298 -0.36871203 -1.6122042 -508.23388 0 54700 -508.23388 -508.23388 0.0038029868 -0.070646622 0.084560154 -0.0025045716 -508.23388 0 54800 -508.23388 -508.23388 0.0057928095 0.0042100925 0.0075550677 0.0056132682 -508.23388 0 54900 -508.23388 -508.23388 0.00097361393 -0.00076351415 0.0048153284 -0.0011309724 -508.23388 0 55000 -508.23388 -508.23388 1.9023949e-06 2.0011176e-06 1.8065549e-06 1.8995121e-06 -508.23388 0 55100 -508.23388 -508.23388 3.08164e-08 4.2963849e-08 2.3523346e-08 2.5962005e-08 -508.23388 0 55139 -508.23388 -508.23388 -3.678144e-09 -1.1792047e-09 -4.8467504e-09 -5.008477e-09 -508.23388 0 Loop time of 1.34128 on 1 procs for 592 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.233877769 -508.233884974 -508.233884974 Force two-norm initial, final = 0.113492 6.04417e-12 Force max component initial, final = 0.0811588 3.95134e-12 Final line search alpha, max atom move = 1 3.95134e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2272 | 1.2272 | 1.2272 | 0.0 | 91.50 Neigh | 0.0027282 | 0.0027282 | 0.0027282 | 0.0 | 0.20 Comm | 0.026376 | 0.026376 | 0.026376 | 0.0 | 1.97 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.05 Other | | 0.08408 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37234 ave 37234 max 37234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37234 Ave neighs/atom = 320.983 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55139 -508.24089 -508.24089 19.460081 103.88626 -90.405995 44.89998 -508.24089 0 55200 -508.2409 -508.2409 1.8310574 3.5390396 -0.61397599 2.5681086 -508.2409 0 55283 -508.2409 -508.2409 0.34566278 0.32615857 0.33801325 0.3728165 -508.2409 0 Loop time of 0.313856 on 1 procs for 144 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 = -508.240894936 -508.240902321 -508.240902321 Force two-norm initial, final = 0.114353 0.00047455 Force max component initial, final = 0.0819608 0.000294131 Final line search alpha, max atom move = 1 0.000294131 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28858 | 0.28858 | 0.28858 | 0.0 | 91.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060861 | 0.0060861 | 0.0060861 | 0.0 | 1.94 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.06 Other | | 0.01899 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55283 -508.24747 -508.24747 20.032327 104.78224 -90.129477 45.444221 -508.24747 0 55300 -508.24748 -508.24748 2.1428796 3.3339836 1.6750022 1.419653 -508.24748 0 55400 -508.24748 -508.24748 0.17335808 0.039070276 0.27005962 0.21094436 -508.24748 0 55500 -508.24748 -508.24748 0.0013500787 0.081118416 0.022726822 -0.099795001 -508.24748 0 55600 -508.24748 -508.24748 -0.00048293811 0.015901196 -0.043894882 0.026544872 -508.24748 0 55700 -508.24748 -508.24748 -0.00033680568 -0.0011481152 0.00054369317 -0.00040599501 -508.24748 0 55800 -508.24748 -508.24748 -2.6869788e-06 -1.3860991e-06 -4.627493e-06 -2.0473444e-06 -508.24748 0 55900 -508.24748 -508.24748 8.4366404e-09 -9.686691e-09 4.7940896e-08 -1.2944284e-08 -508.24748 0 55950 -508.24748 -508.24748 1.2005087e-09 3.8128585e-09 -2.5915628e-10 4.7823834e-11 -508.24748 0 Loop time of 1.4707 on 1 procs for 667 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.247472996 -508.247480495 -508.247480495 Force two-norm initial, final = 0.114859 4.9746e-12 Force max component initial, final = 0.082669 3.0081e-12 Final line search alpha, max atom move = 1 3.0081e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3506 | 1.3506 | 1.3506 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028712 | 0.028712 | 0.028712 | 0.0 | 1.95 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.05 Other | | 0.0904 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55950 -508.25359 -508.25359 19.561493 104.63962 -90.485937 44.530801 -508.25359 0 56000 -508.2536 -508.2536 -0.088048776 0.3213512 -0.095613598 -0.48988393 -508.2536 0 56100 -508.2536 -508.2536 -9.5260179e-05 0.014144942 -0.0098859264 -0.004544796 -508.2536 0 56200 -508.2536 -508.2536 7.487219e-06 -0.00010105119 8.2880226e-05 4.0632623e-05 -508.2536 0 56262 -508.2536 -508.2536 3.6535422e-06 4.3656092e-06 3.3275353e-06 3.2674822e-06 -508.2536 0 Loop time of 0.68464 on 1 procs for 312 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.253592608 -508.253600008 -508.253600008 Force two-norm initial, final = 0.114729 6.74265e-09 Force max component initial, final = 0.0825579 3.44424e-09 Final line search alpha, max atom move = 1 3.44424e-09 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62875 | 0.62875 | 0.62875 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013282 | 0.013282 | 0.013282 | 0.0 | 1.94 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.06 Other | | 0.04215 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56262 -508.25924 -508.25924 19.113102 104.4974 -90.472061 43.313962 -508.25924 0 56300 -508.25924 -508.25924 -0.95798032 3.1276853 -5.8875931 -0.11403311 -508.25924 0 56400 -508.25924 -508.25924 -0.4414932 -0.56369639 -0.63361905 -0.12716417 -508.25924 0 56500 -508.25924 -508.25924 -0.20807805 -0.38642343 -0.1454681 -0.092342613 -508.25924 0 56600 -508.25924 -508.25924 -0.033053159 -0.022882694 -0.026820449 -0.049456332 -508.25924 0 56700 -508.25924 -508.25924 -0.00027849991 -0.00054002008 -0.00044100709 0.00014552743 -508.25924 0 56800 -508.25924 -508.25924 -4.0469135e-08 -4.3853848e-08 -4.5576968e-08 -3.1976589e-08 -508.25924 0 56900 -508.25924 -508.25924 -2.6411251e-09 -4.7264435e-10 -6.2073025e-09 -1.2434284e-09 -508.25924 0 56970 -508.25924 -508.25924 -4.9906539e-10 4.9639716e-10 1.5462994e-10 -2.1482233e-09 -508.25924 0 Loop time of 1.60479 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.259236242 -508.259243487 -508.259243487 Force two-norm initial, final = 0.11435 2.16071e-12 Force max component initial, final = 0.0824471 1.69491e-12 Final line search alpha, max atom move = 1 1.69491e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4718 | 1.4718 | 1.4718 | 0.0 | 91.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031313 | 0.031313 | 0.031313 | 0.0 | 1.95 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.05 Other | | 0.1007 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56970 -508.26439 -508.26439 18.368621 104.08025 -90.435752 41.461362 -508.26439 0 57000 -508.2644 -508.2644 1.578368 4.3290968 -3.0378534 3.4438606 -508.2644 0 57100 -508.2644 -508.2644 0.20041468 0.5245707 0.29990327 -0.22322994 -508.2644 0 57200 -508.2644 -508.2644 0.13170342 0.33545249 0.18030918 -0.1206514 -508.2644 0 57300 -508.2644 -508.2644 0.17059334 0.3752636 0.16728316 -0.030766725 -508.2644 0 57400 -508.2644 -508.2644 0.00040393229 0.00022133591 0.00046483938 0.00052562156 -508.2644 0 57500 -508.2644 -508.2644 -4.7101948e-06 -8.0124395e-06 -6.7176577e-06 5.9951268e-07 -508.2644 0 57600 -508.2644 -508.2644 -2.5612557e-08 -7.3852603e-08 -5.114048e-09 2.1289799e-09 -508.2644 0 57700 -508.2644 -508.2644 6.5251093e-10 2.5086514e-09 1.1526703e-10 -6.663856e-10 -508.2644 0 57718 -508.2644 -508.2644 1.51393e-09 1.2788063e-09 1.0557077e-09 2.2072761e-09 -508.2644 0 Loop time of 1.66481 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.264388324 -508.264395328 -508.264395328 Force two-norm initial, final = 0.113663 3.3553e-12 Force max component initial, final = 0.0821194 1.74154e-12 Final line search alpha, max atom move = 1 1.74154e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5262 | 1.5262 | 1.5262 | 0.0 | 91.67 Neigh | 0.0020609 | 0.0020609 | 0.0020609 | 0.0 | 0.12 Comm | 0.03247 | 0.03247 | 0.03247 | 0.0 | 1.95 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.05 Other | | 0.1031 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37230 ave 37230 max 37230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37230 Ave neighs/atom = 320.948 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 : 57718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57718 -508.26903 -508.26903 17.346487 103.4239 -90.387019 39.00258 -508.26903 0 57800 -508.26904 -508.26904 0.25618806 1.1650842 0.25060108 -0.64712109 -508.26904 0 57900 -508.26904 -508.26904 0.07362174 0.071236785 0.055528641 0.094099794 -508.26904 0 58000 -508.26904 -508.26904 -0.031074954 -0.039188479 -0.061681002 0.00764462 -508.26904 0 58066 -508.26904 -508.26904 -0.015043321 -0.033397111 -0.022115391 0.010382537 -508.26904 0 Loop time of 0.774936 on 1 procs for 348 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.269034699 -508.269041395 -508.269041395 Force two-norm initial, final = 0.112716 3.31734e-05 Force max component initial, final = 0.0816028 2.63499e-05 Final line search alpha, max atom move = 1 2.63499e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71024 | 0.71024 | 0.71024 | 0.0 | 91.65 Neigh | 0.0013821 | 0.0013821 | 0.0013821 | 0.0 | 0.18 Comm | 0.015122 | 0.015122 | 0.015122 | 0.0 | 1.95 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.05 Other | | 0.0477 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 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 : 58066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58066 -508.27316 -508.27316 16.006778 102.46094 -90.358508 35.917903 -508.27316 0 58100 -508.27317 -508.27317 2.8727585 6.3902592 1.6201929 0.60782338 -508.27317 0 58200 -508.27317 -508.27317 -0.013032272 0.0058323337 -0.017452921 -0.02747623 -508.27317 0 58300 -508.27317 -508.27317 -0.0010738308 -0.00054220426 -0.0013982232 -0.0012810649 -508.27317 0 58400 -508.27317 -508.27317 -2.3791486e-05 -2.1989034e-05 -3.2391402e-05 -1.6994022e-05 -508.27317 0 58500 -508.27317 -508.27317 2.4016546e-07 3.2988184e-07 1.9343913e-07 1.9717541e-07 -508.27317 0 58600 -508.27317 -508.27317 -2.3270216e-08 -5.5621541e-09 -2.5802993e-08 -3.8445499e-08 -508.27317 0 58682 -508.27317 -508.27317 -1.0439895e-09 -7.2145189e-10 4.2322787e-09 -6.6427954e-09 -508.27317 0 Loop time of 1.38626 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.273162495 -508.273168837 -508.273168837 Force two-norm initial, final = 0.111506 6.90779e-12 Force max component initial, final = 0.0808443 5.24132e-12 Final line search alpha, max atom move = 1 5.24132e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2728 | 1.2728 | 1.2728 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026742 | 0.026742 | 0.026742 | 0.0 | 1.93 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.05 Other | | 0.08584 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 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 : 58682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58682 -508.27676 -508.27676 14.388361 101.29377 -90.302198 32.173516 -508.27676 0 58700 -508.27677 -508.27677 -1.4138042 -1.359902 -1.6910184 -1.1904923 -508.27677 0 58800 -508.27677 -508.27677 0.27347242 -0.10704306 1.2786945 -0.35123419 -508.27677 0 58900 -508.27677 -508.27677 0.1502745 0.11395907 0.29669496 0.040169476 -508.27677 0 59000 -508.27677 -508.27677 0.098619943 0.1929656 0.19343771 -0.090543483 -508.27677 0 59100 -508.27677 -508.27677 0.00085651345 -0.00011814279 0.00089327571 0.0017944074 -508.27677 0 59200 -508.27677 -508.27677 1.3567762e-05 1.3546807e-05 1.4024647e-05 1.3131833e-05 -508.27677 0 59300 -508.27677 -508.27677 6.4300735e-10 -3.3566859e-09 -1.4369973e-09 6.7227052e-09 -508.27677 0 59366 -508.27677 -508.27677 2.1437813e-08 4.6298043e-08 3.6898582e-08 -1.8883186e-08 -508.27677 0 Loop time of 1.55139 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 = -508.27676006 -508.276766013 -508.276766013 Force two-norm initial, final = 0.110088 5.10287e-11 Force max component initial, final = 0.0799245 3.65296e-11 Final line search alpha, max atom move = 1 3.65296e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4226 | 1.4226 | 1.4226 | 0.0 | 91.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030513 | 0.030513 | 0.030513 | 0.0 | 1.97 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.05 Other | | 0.09724 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 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 : 59366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59366 -508.27982 -508.27982 12.460889 99.862411 -90.307532 27.827787 -508.27982 0 59400 -508.27982 -508.27982 -0.35259763 -0.39309424 -0.34284972 -0.32184892 -508.27982 0 59500 -508.27982 -508.27982 -0.14967374 -0.15979091 -0.18836334 -0.10086698 -508.27982 0 59600 -508.27982 -508.27982 0.0031827732 0.0036924284 0.0019696671 0.003886224 -508.27982 0 59700 -508.27982 -508.27982 -1.3998479e-05 -1.798329e-05 1.5604652e-06 -2.5572613e-05 -508.27982 0 59800 -508.27982 -508.27982 -4.7635343e-09 -6.4827783e-08 -2.5461622e-07 3.051534e-07 -508.27982 0 59879 -508.27982 -508.27982 -3.7425721e-09 -2.8734848e-09 -2.9744434e-09 -5.3797881e-09 -508.27982 0 Loop time of 1.18914 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.279816741 -508.279822318 -508.279822318 Force two-norm initial, final = 0.108523 8.0431e-12 Force max component initial, final = 0.0787961 4.24489e-12 Final line search alpha, max atom move = 1 4.24489e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0895 | 1.0895 | 1.0895 | 0.0 | 91.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02343 | 0.02343 | 0.02343 | 0.0 | 1.97 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.06 Other | | 0.0754 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37254 ave 37254 max 37254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37254 Ave neighs/atom = 321.155 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 : 59879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59879 -508.28232 -508.28232 10.262114 98.237979 -90.361592 22.909955 -508.28232 0 59900 -508.28233 -508.28233 -0.12768277 -0.5185227 -0.48006248 0.61553687 -508.28233 0 60000 -508.28233 -508.28233 0.11256992 0.74874635 -0.49463855 0.08360195 -508.28233 0 60100 -508.28233 -508.28233 -0.05705817 -0.14203674 -0.12424836 0.095110596 -508.28233 0 60200 -508.28233 -508.28233 -0.011157077 0.0083909121 -0.0053095283 -0.036552614 -508.28233 0 60300 -508.28233 -508.28233 -5.8977907e-06 0.0001001272 -9.1074992e-05 -2.6745577e-05 -508.28233 0 60400 -508.28233 -508.28233 -7.7278502e-08 -1.7569922e-07 7.0496585e-08 -1.2663288e-07 -508.28233 0 60469 -508.28233 -508.28233 6.4422028e-09 1.4915973e-08 1.4997059e-08 -1.0586423e-08 -508.28233 0 Loop time of 1.31046 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.282322746 -508.28232799 -508.28232799 Force two-norm initial, final = 0.106895 1.8847e-11 Force max component initial, final = 0.0775152 1.18342e-11 Final line search alpha, max atom move = 1 1.18342e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2026 | 1.2026 | 1.2026 | 0.0 | 91.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025496 | 0.025496 | 0.025496 | 0.0 | 1.95 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.05 Other | | 0.08156 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 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 : 60469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60469 -508.28427 -508.28427 7.8579507 96.479095 -90.462431 17.557189 -508.28427 0 60500 -508.28427 -508.28427 -0.55639628 -1.0600132 1.5082578 -2.1174335 -508.28427 0 60600 -508.28427 -508.28427 0.094446422 -0.49641123 0.92657143 -0.14682093 -508.28427 0 60700 -508.28427 -508.28427 -0.029829318 -0.047637507 -0.017593737 -0.024256711 -508.28427 0 60765 -508.28427 -508.28427 0.015190611 0.025192842 0.0049964882 0.015382502 -508.28427 0 Loop time of 0.656772 on 1 procs for 296 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.284268925 -508.284273913 -508.284273913 Force two-norm initial, final = 0.105304 2.37147e-05 Force max component initial, final = 0.076128 1.98779e-05 Final line search alpha, max atom move = 1 1.98779e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60354 | 0.60354 | 0.60354 | 0.0 | 91.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012648 | 0.012648 | 0.012648 | 0.0 | 1.93 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.06 Other | | 0.04012 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37230 ave 37230 max 37230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37230 Ave neighs/atom = 320.948 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 : 60765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60765 -508.28565 -508.28565 5.4336451 94.725972 -90.580965 12.155928 -508.28565 0 60800 -508.28565 -508.28565 -1.7377564 -4.4713878 2.248515 -2.9903965 -508.28565 0 60900 -508.28565 -508.28565 0.040090662 0.093265932 0.016056604 0.010949451 -508.28565 0 61000 -508.28565 -508.28565 0.033966175 0.042252433 0.073755602 -0.01410951 -508.28565 0 61054 -508.28565 -508.28565 -0.0072774328 -0.022824628 0.02530072 -0.02430839 -508.28565 0 Loop time of 0.653236 on 1 procs for 289 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.285646315 -508.285651133 -508.285651133 Force two-norm initial, final = 0.10389 3.37441e-05 Force max component initial, final = 0.0747452 1.9965e-05 Final line search alpha, max atom move = 1 1.9965e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59599 | 0.59599 | 0.59599 | 0.0 | 91.24 Neigh | 0.003361 | 0.003361 | 0.003361 | 0.0 | 0.51 Comm | 0.012833 | 0.012833 | 0.012833 | 0.0 | 1.96 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.06 Other | | 0.04059 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61054 -508.28645 -508.28645 3.090936 92.967928 -90.681541 6.986421 -508.28645 0 61100 -508.28645 -508.28645 -0.46424454 -0.19574443 -0.26462801 -0.93236118 -508.28645 0 61200 -508.28645 -508.28645 -0.13720322 0.4005354 -0.40743994 -0.40470513 -508.28645 0 61300 -508.28645 -508.28645 -0.27110076 -0.36657107 -0.27120935 -0.17552185 -508.28645 0 61400 -508.28645 -508.28645 -0.033298141 0.029351564 -0.077004345 -0.052241644 -508.28645 0 61500 -508.28645 -508.28645 0.00049693601 -0.00037532194 0.00020137408 0.0016647559 -508.28645 0 61600 -508.28645 -508.28645 2.9454257e-07 9.4330916e-07 -9.0185437e-08 3.0503992e-08 -508.28645 0 61700 -508.28645 -508.28645 -7.1339621e-09 -4.1513417e-08 -3.5452235e-08 5.5563766e-08 -508.28645 0 61783 -508.28645 -508.28645 2.275385e-09 4.9760765e-09 8.7949781e-09 -6.9448996e-09 -508.28645 0 Loop time of 1.65933 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.286445936 -508.286450631 -508.286450631 Force two-norm initial, final = 0.10265 9.72816e-12 Force max component initial, final = 0.0733584 6.94022e-12 Final line search alpha, max atom move = 1 6.94022e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5201 | 1.5201 | 1.5201 | 0.0 | 91.61 Neigh | 0.0016279 | 0.0016279 | 0.0016279 | 0.0 | 0.10 Comm | 0.032222 | 0.032222 | 0.032222 | 0.0 | 1.94 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.05 Other | | 0.1043 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61783 -508.28666 -508.28666 0.91324114 91.318742 -90.819532 2.2405132 -508.28666 0 61800 -508.28666 -508.28666 0.1646397 0.24143678 0.21825098 0.034231343 -508.28666 0 61900 -508.28666 -508.28666 -0.43672686 -0.39210682 -0.6868629 -0.23121086 -508.28666 0 62000 -508.28666 -508.28666 -0.027090148 -0.02517686 -0.040728694 -0.015364891 -508.28666 0 62100 -508.28666 -508.28666 -3.5777853e-05 -9.919106e-05 -9.7317643e-05 8.9175144e-05 -508.28666 0 62200 -508.28666 -508.28666 -3.3583432e-07 -1.0842966e-06 1.5432088e-06 -1.4664151e-06 -508.28666 0 62300 -508.28666 -508.28666 -3.4247012e-08 -5.8725672e-08 -2.9632464e-08 -1.43829e-08 -508.28666 0 62400 -508.28666 -508.28666 -2.1644748e-08 -1.6074118e-08 -4.7393953e-08 -1.466172e-09 -508.28666 0 62500 -508.28666 -508.28666 -1.6953205e-08 -9.8061639e-09 -1.7056351e-08 -2.39971e-08 -508.28666 0 62522 -508.28666 -508.28666 1.2587774e-09 3.5222628e-09 2.5868638e-09 -2.3327944e-09 -508.28666 0 Loop time of 1.60505 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.286658976 -508.286663542 -508.286663542 Force two-norm initial, final = 0.101665 4.94873e-12 Force max component initial, final = 0.0720572 2.7792e-12 Final line search alpha, max atom move = 1 2.7792e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4724 | 1.4724 | 1.4724 | 0.0 | 91.73 Neigh | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.09 Comm | 0.031338 | 0.031338 | 0.031338 | 0.0 | 1.95 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.05 Other | | 0.09895 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62522 -508.28631 -508.28631 0.045514122 -87.495146 87.921024 -0.28933591 -508.28631 0 62600 -508.28631 -508.28631 0.22808681 0.22163968 0.28811669 0.17450406 -508.28631 0 62700 -508.28631 -508.28631 -0.0024366078 0.0044671114 -0.0072380761 -0.0045388587 -508.28631 0 62800 -508.28631 -508.28631 -0.0015256623 -0.0010167625 -0.00087054036 -0.0026896839 -508.28631 0 62900 -508.28631 -508.28631 1.0441704e-05 1.0984477e-05 1.0368442e-05 9.9721938e-06 -508.28631 0 63000 -508.28631 -508.28631 -2.2528573e-08 -2.708843e-08 -1.0065356e-08 -3.0431934e-08 -508.28631 0 63036 -508.28631 -508.28631 -3.8547735e-08 -5.6059357e-08 -3.7569052e-08 -2.2014795e-08 -508.28631 0 Loop time of 1.14752 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.286307017 -508.286310465 -508.286310465 Force two-norm initial, final = 0.0979034 5.61934e-11 Force max component initial, final = 0.0693762 4.4237e-11 Final line search alpha, max atom move = 1 4.4237e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0526 | 1.0526 | 1.0526 | 0.0 | 91.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022691 | 0.022691 | 0.022691 | 0.0 | 1.98 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.05 Other | | 0.07145 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37214 ave 37214 max 37214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37214 Ave neighs/atom = 320.81 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 : 63036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63036 -508.28522 -508.28522 0.90088437 -86.997496 88.712859 0.98729003 -508.28522 0 63100 -508.28523 -508.28523 0.54817352 0.25714673 1.5977659 -0.21039211 -508.28523 0 63200 -508.28523 -508.28523 0.0043233447 0.01138764 0.0013884353 0.00019395843 -508.28523 0 63300 -508.28523 -508.28523 0.00012895844 0.00020920176 0.00010184861 7.5824939e-05 -508.28523 0 63400 -508.28523 -508.28523 1.0268282e-05 3.9467131e-06 1.589841e-05 1.0959723e-05 -508.28523 0 63500 -508.28523 -508.28523 -1.5709645e-08 -2.0496766e-08 -1.4539541e-08 -1.2092628e-08 -508.28523 0 63598 -508.28523 -508.28523 -2.5837471e-09 -1.8111808e-09 2.0239378e-09 -7.9639984e-09 -508.28523 0 Loop time of 1.26191 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 = -508.285224948 -508.285228454 -508.285228454 Force two-norm initial, final = 0.0980796 7.46173e-12 Force max component initial, final = 0.070001 6.28419e-12 Final line search alpha, max atom move = 1 6.28419e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1584 | 1.1584 | 1.1584 | 0.0 | 91.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024605 | 0.024605 | 0.024605 | 0.0 | 1.95 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.05 Other | | 0.07814 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37210 ave 37210 max 37210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37210 Ave neighs/atom = 320.776 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 : 63598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63598 -508.28342 -508.28342 1.5575274 -86.611336 89.48805 1.7958679 -508.28342 0 63600 -508.28343 -508.28343 1.5567126 4.2928153 -1.0288494 1.406172 -508.28343 0 63700 -508.28343 -508.28343 -0.0033347727 0.034480111 0.043803547 -0.088287976 -508.28343 0 63800 -508.28343 -508.28343 -0.038365615 -0.027246792 -0.043808856 -0.044041198 -508.28343 0 63900 -508.28343 -508.28343 -0.00042357421 -0.00053005184 -0.00076840353 2.7732737e-05 -508.28343 0 64000 -508.28343 -508.28343 -3.0596057e-07 -1.9510082e-08 -3.4299079e-07 -5.5538084e-07 -508.28343 0 64078 -508.28343 -508.28343 -9.1103054e-09 2.0275958e-09 -4.3424074e-08 1.4065562e-08 -508.28343 0 Loop time of 1.08033 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.283423728 -508.283427343 -508.283427343 Force two-norm initial, final = 0.0983233 3.82345e-11 Force max component initial, final = 0.0706127 3.42633e-11 Final line search alpha, max atom move = 1 3.42633e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99079 | 0.99079 | 0.99079 | 0.0 | 91.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02129 | 0.02129 | 0.02129 | 0.0 | 1.97 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.05 Other | | 0.06758 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37202 ave 37202 max 37202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37202 Ave neighs/atom = 320.707 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 : 64078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64078 -508.28091 -508.28091 2.0290284 -86.356527 90.248427 2.1951854 -508.28091 0 64100 -508.28092 -508.28092 -0.029517503 0.074596851 -0.046249751 -0.11689961 -508.28092 0 64200 -508.28092 -508.28092 -0.001124913 0.00014017459 -0.033541789 0.030026876 -508.28092 0 64208 -508.28092 -508.28092 -0.002336032 0.022995832 -0.0020974767 -0.027906451 -508.28092 0 Loop time of 0.296141 on 1 procs for 130 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.28091355 -508.280917313 -508.280917313 Force two-norm initial, final = 0.0986362 2.86582e-05 Force max component initial, final = 0.0712127 2.20203e-05 Final line search alpha, max atom move = 1 2.20203e-05 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27192 | 0.27192 | 0.27192 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057974 | 0.0057974 | 0.0057974 | 0.0 | 1.96 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.05 Other | | 0.01823 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37218 ave 37218 max 37218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37218 Ave neighs/atom = 320.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64208 -508.2777 -508.2777 2.3733153 -86.179418 90.997748 2.3016166 -508.2777 0 64300 -508.27771 -508.27771 -0.028293133 -0.039800921 -0.052058658 0.0069801803 -508.27771 0 64400 -508.27771 -508.27771 -0.0031208667 -0.00093546549 -0.0060456368 -0.0023814979 -508.27771 0 64500 -508.27771 -508.27771 -0.0005843062 0.0010881354 -0.0010416343 -0.0017994198 -508.27771 0 64600 -508.27771 -508.27771 5.6751191e-08 -2.9795231e-09 1.3720831e-07 3.6024789e-08 -508.27771 0 64700 -508.27771 -508.27771 -5.2335282e-09 6.9733893e-08 -7.5306689e-08 -1.0127789e-08 -508.27771 0 64757 -508.27771 -508.27771 -2.7777714e-08 -3.0623211e-08 -1.5802156e-08 -3.6907774e-08 -508.27771 0 Loop time of 1.22611 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.277704759 -508.277708696 -508.277708696 Force two-norm initial, final = 0.0989866 4.03675e-11 Force max component initial, final = 0.071804 2.9123e-11 Final line search alpha, max atom move = 1 2.9123e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1249 | 1.1249 | 1.1249 | 0.0 | 91.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024042 | 0.024042 | 0.024042 | 0.0 | 1.96 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.05 Other | | 0.07645 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64757 -508.27381 -508.27381 2.6718652 -86.102218 91.748685 2.3691287 -508.27381 0 64800 -508.27381 -508.27381 -0.014804241 -0.039878604 -0.019812312 0.015278192 -508.27381 0 64900 -508.27381 -508.27381 0.15933533 0.14342729 0.19181207 0.14276664 -508.27381 0 65000 -508.27381 -508.27381 -0.0014378402 -0.003692134 0.0052110229 -0.0058324095 -508.27381 0 65100 -508.27381 -508.27381 -0.0080028699 -0.021558356 -0.016975586 0.014525333 -508.27381 0 65200 -508.27381 -508.27381 1.0743143e-06 2.6108149e-06 -1.0838724e-06 1.6960005e-06 -508.27381 0 65300 -508.27381 -508.27381 -8.3854545e-08 -5.6516129e-08 -9.4098601e-08 -1.0094891e-07 -508.27381 0 65384 -508.27381 -508.27381 4.4491716e-09 1.3522156e-08 -1.3891563e-09 1.2145147e-09 -508.27381 0 Loop time of 1.40956 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.273808034 -508.273812159 -508.273812159 Force two-norm initial, final = 0.0993944 1.10418e-11 Force max component initial, final = 0.0723966 1.06705e-11 Final line search alpha, max atom move = 1 1.06705e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2932 | 1.2932 | 1.2932 | 0.0 | 91.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027498 | 0.027498 | 0.027498 | 0.0 | 1.95 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.05 Other | | 0.08795 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37226 ave 37226 max 37226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37226 Ave neighs/atom = 320.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65384 -508.26923 -508.26923 2.9420136 -86.033352 92.489341 2.3700518 -508.26923 0 65400 -508.26924 -508.26924 0.17171998 1.510484 2.2177554 -3.2130795 -508.26924 0 65500 -508.26924 -508.26924 0.00317715 -0.021108199 0.01529116 0.01534849 -508.26924 0 65600 -508.26924 -508.26924 7.3435181e-05 0.0012979162 -0.00083813628 -0.00023947438 -508.26924 0 65700 -508.26924 -508.26924 2.2884346e-05 -1.2740171e-05 5.7976675e-05 2.3416534e-05 -508.26924 0 65800 -508.26924 -508.26924 4.0310012e-08 2.3445748e-07 -7.4772223e-08 -3.8755216e-08 -508.26924 0 65900 -508.26924 -508.26924 -3.4781431e-09 -5.6807853e-10 -6.3549231e-09 -3.5114275e-09 -508.26924 0 66000 -508.26924 -508.26924 -3.1086651e-10 4.5456274e-10 -2.675365e-10 -1.1196258e-09 -508.26924 0 66011 -508.26924 -508.26924 2.5173338e-09 2.2951654e-09 5.0555911e-10 4.7512769e-09 -508.26924 0 Loop time of 1.44159 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.269234659 -508.269238974 -508.269238974 Force two-norm initial, final = 0.099801 4.63248e-12 Force max component initial, final = 0.072981 3.74912e-12 Final line search alpha, max atom move = 1 3.74912e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3198 | 1.3198 | 1.3198 | 0.0 | 91.55 Neigh | 0.0020728 | 0.0020728 | 0.0020728 | 0.0 | 0.14 Comm | 0.028282 | 0.028282 | 0.028282 | 0.0 | 1.96 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.05 Other | | 0.0905 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37234 ave 37234 max 37234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37234 Ave neighs/atom = 320.983 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66011 -508.264 -508.264 3.197562 -85.974242 93.206126 2.3608023 -508.264 0 66100 -508.264 -508.264 0.012749949 0.064822921 0.12956737 -0.15614044 -508.264 0 66200 -508.264 -508.264 0.0019587367 0.00044470378 0.0025391161 0.0028923903 -508.264 0 66300 -508.264 -508.264 -4.6825412e-07 1.3906757e-06 -1.6733821e-05 1.3938383e-05 -508.264 0 66400 -508.264 -508.264 -2.120813e-10 4.1813488e-09 -1.1264718e-08 6.447125e-09 -508.264 0 66454 -508.264 -508.264 -4.5239436e-09 -6.7329139e-09 -8.277569e-09 1.4386522e-09 -508.264 0 Loop time of 1.01668 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.2639967 -508.264001195 -508.264001195 Force two-norm initial, final = 0.100199 1.10111e-11 Force max component initial, final = 0.0735466 6.53131e-12 Final line search alpha, max atom move = 1 6.53131e-12 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93043 | 0.93043 | 0.93043 | 0.0 | 91.52 Neigh | 0.0020919 | 0.0020919 | 0.0020919 | 0.0 | 0.21 Comm | 0.020097 | 0.020097 | 0.020097 | 0.0 | 1.98 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.05 Other | | 0.06345 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 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 : 66454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66454 -508.25811 -508.25811 3.4544321 -85.896276 93.882044 2.3775279 -508.25811 0 66500 -508.25811 -508.25811 0.01785738 -0.022827765 0.18043714 -0.10403724 -508.25811 0 66600 -508.25811 -508.25811 -0.072217445 -0.092297844 -0.056805376 -0.067549115 -508.25811 0 66700 -508.25811 -508.25811 -0.0065532823 -0.0071115879 -0.0044857997 -0.0080624592 -508.25811 0 66800 -508.25811 -508.25811 -0.00012668139 -0.00015172726 -2.627282e-05 -0.00020204409 -508.25811 0 66900 -508.25811 -508.25811 -2.4252208e-07 2.8279208e-07 5.0736451e-07 -1.5177228e-06 -508.25811 0 67000 -508.25811 -508.25811 2.4414364e-08 7.0504028e-10 5.9621809e-08 1.2916243e-08 -508.25811 0 67092 -508.25811 -508.25811 1.6177472e-09 1.576318e-09 5.1325381e-10 2.7636699e-09 -508.25811 0 Loop time of 1.44042 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.258107214 -508.258111874 -508.258111874 Force two-norm initial, final = 0.100564 3.84934e-12 Force max component initial, final = 0.0740799 2.18075e-12 Final line search alpha, max atom move = 1 2.18075e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3191 | 1.3191 | 1.3191 | 0.0 | 91.58 Neigh | 0.0020449 | 0.0020449 | 0.0020449 | 0.0 | 0.14 Comm | 0.028284 | 0.028284 | 0.028284 | 0.0 | 1.96 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.05 Other | | 0.09013 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37238 ave 37238 max 37238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37238 Ave neighs/atom = 321.017 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 : 67092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67092 -508.25158 -508.25158 3.7164903 -85.798039 94.506978 2.4405309 -508.25158 0 67100 -508.25159 -508.25159 0.79055731 -4.1820664 10.512765 -3.9590262 -508.25159 0 67200 -508.25159 -508.25159 -0.0065057666 0.032968206 0.14352432 -0.19600983 -508.25159 0 67300 -508.25159 -508.25159 6.8677461e-05 -0.00039224244 -0.00058884798 0.0011871228 -508.25159 0 67400 -508.25159 -508.25159 -1.8701672e-06 2.8375571e-06 -1.0516946e-07 -8.3428891e-06 -508.25159 0 67500 -508.25159 -508.25159 -7.2071391e-07 -1.0136163e-06 -9.3832592e-07 -2.1019947e-07 -508.25159 0 67592 -508.25159 -508.25159 4.9064427e-09 5.4755481e-09 4.7967019e-09 4.447078e-09 -508.25159 0 Loop time of 1.11348 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.251580473 -508.251585278 -508.251585278 Force two-norm initial, final = 0.100888 6.98577e-12 Force max component initial, final = 0.074573 4.32081e-12 Final line search alpha, max atom move = 1 4.32081e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0205 | 1.0205 | 1.0205 | 0.0 | 91.65 Neigh | 0.0013711 | 0.0013711 | 0.0013711 | 0.0 | 0.12 Comm | 0.021696 | 0.021696 | 0.021696 | 0.0 | 1.95 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.05 Other | | 0.06918 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37246 ave 37246 max 37246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37246 Ave neighs/atom = 321.086 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 : 67592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67592 -508.24443 -508.24443 3.9961382 -85.664954 95.070902 2.582466 -508.24443 0 67600 -508.24444 -508.24444 0.40818259 -4.1553473 9.173508 -3.7936129 -508.24444 0 67700 -508.24444 -508.24444 0.23683747 0.13767788 0.14465891 0.42817562 -508.24444 0 67800 -508.24444 -508.24444 -0.011381795 0.028741849 -0.021029171 -0.041858062 -508.24444 0 67844 -508.24444 -508.24444 0.032335079 0.05432322 0.0121107 0.030571317 -508.24444 0 Loop time of 0.571356 on 1 procs for 252 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 = -508.244432163 -508.244437094 -508.244437094 Force two-norm initial, final = 0.101159 7.06037e-05 Force max component initial, final = 0.075018 4.2867e-05 Final line search alpha, max atom move = 1 4.2867e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52435 | 0.52435 | 0.52435 | 0.0 | 91.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011225 | 0.011225 | 0.011225 | 0.0 | 1.96 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.01 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.05 Other | | 0.03541 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 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 : 67844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67844 -508.23668 -508.23668 4.3606347 -85.392717 95.576451 2.8981703 -508.23668 0 67900 -508.23668 -508.23668 0.46370656 0.31196556 0.99850277 0.080651355 -508.23668 0 68000 -508.23668 -508.23668 0.0284535 0.055030525 0.025553686 0.00477629 -508.23668 0 68100 -508.23668 -508.23668 0.0008575024 -0.0016729795 0.0012395721 0.0030059145 -508.23668 0 68200 -508.23668 -508.23668 -5.4222347e-06 -5.6402844e-06 -5.4399552e-06 -5.1864647e-06 -508.23668 0 68300 -508.23668 -508.23668 -1.8642393e-09 -1.0547725e-09 -3.6416529e-09 -8.962923e-10 -508.23668 0 68400 -508.23668 -508.23668 6.8019417e-10 7.7569652e-09 9.4031874e-10 -6.6567014e-09 -508.23668 0 68500 -508.23668 -508.23668 -9.940785e-10 1.7829772e-09 -3.111748e-09 -1.6534648e-09 -508.23668 0 68503 -508.23668 -508.23668 -9.1166745e-09 -1.4093009e-08 -5.0651579e-09 -8.1918569e-09 -508.23668 0 Loop time of 1.44651 on 1 procs for 659 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.236679699 -508.23668473 -508.23668473 Force two-norm initial, final = 0.101326 1.36036e-11 Force max component initial, final = 0.0754169 1.11209e-11 Final line search alpha, max atom move = 1 1.11209e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3267 | 1.3267 | 1.3267 | 0.0 | 91.72 Neigh | 0.0020752 | 0.0020752 | 0.0020752 | 0.0 | 0.14 Comm | 0.028233 | 0.028233 | 0.028233 | 0.0 | 1.95 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.05 Other | | 0.08858 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37254 ave 37254 max 37254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37254 Ave neighs/atom = 321.155 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 : 68503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68503 -508.22834 -508.22834 4.7529143 -85.083956 95.977524 3.3651744 -508.22834 0 68600 -508.22835 -508.22835 -0.243633 -0.16080829 -0.30208403 -0.26800668 -508.22835 0 68700 -508.22835 -508.22835 -0.001448284 0.0022886694 -0.0050350993 -0.0015984219 -508.22835 0 68800 -508.22835 -508.22835 -7.1293698e-05 -0.00018126349 -7.1198247e-05 3.8580642e-05 -508.22835 0 68900 -508.22835 -508.22835 2.3735162e-07 -2.6451018e-05 7.2927123e-06 1.9870361e-05 -508.22835 0 69000 -508.22835 -508.22835 -1.7366224e-09 -1.4451684e-08 -5.3093587e-09 1.4551175e-08 -508.22835 0 69100 -508.22835 -508.22835 -2.9222853e-09 4.5065843e-10 -5.3081232e-09 -3.909391e-09 -508.22835 0 69108 -508.22835 -508.22835 4.5538968e-09 6.1766329e-09 8.2203326e-09 -7.3527523e-10 -508.22835 0 Loop time of 1.38108 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.22834256 -508.228347687 -508.228347687 Force two-norm initial, final = 0.101418 8.27578e-12 Force max component initial, final = 0.0757334 6.48614e-12 Final line search alpha, max atom move = 1 6.48614e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2666 | 1.2666 | 1.2666 | 0.0 | 91.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027014 | 0.027014 | 0.027014 | 0.0 | 1.96 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.05 Other | | 0.08665 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 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 : 69108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69108 -508.21944 -508.21944 5.3120975 -84.50836 96.297417 4.1472354 -508.21944 0 69200 -508.21945 -508.21945 0.18694047 0.32799784 0.28189859 -0.049075033 -508.21945 0 69300 -508.21945 -508.21945 -0.00055634471 -0.00016107134 -0.0028509405 0.0013429777 -508.21945 0 69400 -508.21945 -508.21945 -0.0017353249 -0.0013943523 -0.0016663518 -0.0021452706 -508.21945 0 69500 -508.21945 -508.21945 -0.00020292406 -9.8689331e-06 -0.00019684248 -0.00040206076 -508.21945 0 69600 -508.21945 -508.21945 9.1618091e-09 9.5207424e-09 -1.1113192e-08 2.9077877e-08 -508.21945 0 69700 -508.21945 -508.21945 5.2639518e-09 -2.1956711e-09 9.1408118e-09 8.8467147e-09 -508.21945 0 69752 -508.21945 -508.21945 1.4812682e-09 4.87195e-09 -1.8416858e-09 1.4135404e-09 -508.21945 0 Loop time of 1.45116 on 1 procs for 644 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.21944275 -508.219447954 -508.219447954 Force two-norm initial, final = 0.101334 5.17285e-12 Force max component initial, final = 0.0759858 3.8445e-12 Final line search alpha, max atom move = 1 3.8445e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3304 | 1.3304 | 1.3304 | 0.0 | 91.68 Neigh | 0.0016954 | 0.0016954 | 0.0016954 | 0.0 | 0.12 Comm | 0.028285 | 0.028285 | 0.028285 | 0.0 | 1.95 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.05 Other | | 0.08989 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 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 : 69752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69752 -508.21001 -508.21001 6.0362881 -83.65227 96.486123 5.275011 -508.21001 0 69800 -508.21001 -508.21001 0.0085884011 -0.0049191096 0.0048896062 0.025794707 -508.21001 0 69900 -508.21001 -508.21001 0.0052748112 -0.00020678879 -0.00018937873 0.016220601 -508.21001 0 70000 -508.21001 -508.21001 0.018429883 0.017708897 0.015395348 0.022185403 -508.21001 0 70100 -508.21001 -508.21001 0.00043049858 4.2716221e-05 0.0014705623 -0.0002217828 -508.21001 0 70200 -508.21001 -508.21001 1.0220044e-06 1.2236838e-06 1.0943996e-06 7.4792983e-07 -508.21001 0 70231 -508.21001 -508.21001 -7.100091e-08 -7.0864505e-08 -7.4821702e-08 -6.7316522e-08 -508.21001 0 Loop time of 1.05775 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.210005148 -508.210010422 -508.210010422 Force two-norm initial, final = 0.101046 1.21413e-10 Force max component initial, final = 0.0761347 5.90371e-11 Final line search alpha, max atom move = 1 5.90371e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97068 | 0.97068 | 0.97068 | 0.0 | 91.77 Neigh | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 0.13 Comm | 0.02047 | 0.02047 | 0.02047 | 0.0 | 1.94 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.05 Other | | 0.06455 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 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 : 70231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70231 -508.20006 -508.20006 6.9662477 -82.43739 96.515703 6.8204302 -508.20006 0 70300 -508.20006 -508.20006 -0.089705995 0.22019354 -0.54743746 0.05812594 -508.20006 0 70400 -508.20006 -508.20006 -0.11432525 -0.12351958 -0.026490869 -0.1929653 -508.20006 0 70500 -508.20006 -508.20006 -0.0021164454 -0.0083625172 -0.0014783807 0.0034915618 -508.20006 0 70600 -508.20006 -508.20006 -4.3537218e-05 -6.5171651e-05 -2.2167762e-05 -4.3272242e-05 -508.20006 0 70700 -508.20006 -508.20006 1.9805472e-07 3.2147031e-07 4.2856606e-08 2.2983725e-07 -508.20006 0 70800 -508.20006 -508.20006 -2.5066445e-10 7.2311416e-10 -4.098144e-09 2.6230365e-09 -508.20006 0 70900 -508.20006 -508.20006 8.5487703e-09 1.1364109e-08 1.3010329e-08 1.2718733e-09 -508.20006 0 70967 -508.20006 -508.20006 4.0672157e-10 1.4313609e-09 -5.1112881e-10 2.9993259e-10 -508.20006 0 Loop time of 1.65968 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.200057994 -508.200063343 -508.200063343 Force two-norm initial, final = 0.100512 1.95711e-12 Force max component initial, final = 0.0761582 1.1295e-12 Final line search alpha, max atom move = 1 1.1295e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5218 | 1.5218 | 1.5218 | 0.0 | 91.69 Neigh | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.08 Comm | 0.032215 | 0.032215 | 0.032215 | 0.0 | 1.94 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.05 Other | | 0.1033 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37262 ave 37262 max 37262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37262 Ave neighs/atom = 321.224 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 : 70967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70967 -508.18963 -508.18963 8.1551686 -80.773909 96.379703 8.8597124 -508.18963 0 71000 -508.18964 -508.18964 0.1572131 0.17740324 -0.074460082 0.36869613 -508.18964 0 71100 -508.18964 -508.18964 0.13976257 0.35528926 0.052681175 0.011317276 -508.18964 0 71200 -508.18964 -508.18964 0.0084228501 0.0034050738 0.016843148 0.0050203288 -508.18964 0 71300 -508.18964 -508.18964 0.00028848394 0.00034463295 2.5532123e-05 0.00049528676 -508.18964 0 71400 -508.18964 -508.18964 -3.0678551e-08 1.1808736e-07 -2.397694e-07 2.9646387e-08 -508.18964 0 71470 -508.18964 -508.18964 2.5477408e-10 -1.4767517e-09 1.0639437e-09 1.1771303e-09 -508.18964 0 Loop time of 1.16451 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.189633334 -508.189638784 -508.189638784 Force two-norm initial, final = 0.0997053 4.89158e-12 Force max component initial, final = 0.076051 1.16532e-12 Final line search alpha, max atom move = 1 1.16532e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0658 | 1.0658 | 1.0658 | 0.0 | 91.53 Neigh | 0.0020289 | 0.0020289 | 0.0020289 | 0.0 | 0.17 Comm | 0.022977 | 0.022977 | 0.022977 | 0.0 | 1.97 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.06 Other | | 0.07287 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37270 ave 37270 max 37270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37270 Ave neighs/atom = 321.293 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 : 71470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71470 -508.17877 -508.17877 9.6529976 -78.570444 96.065176 11.464261 -508.17877 0 71500 -508.17877 -508.17877 -0.53878343 0.37911322 -0.65371448 -1.341749 -508.17877 0 71600 -508.17877 -508.17877 0.026594175 0.062220835 0.065759039 -0.048197349 -508.17877 0 71700 -508.17877 -508.17877 0.0031575624 0.0042210325 0.0011042406 0.0041474143 -508.17877 0 71800 -508.17877 -508.17877 -6.7291075e-06 -6.9584997e-05 1.361297e-05 3.5784704e-05 -508.17877 0 71900 -508.17877 -508.17877 1.7963083e-08 1.9163449e-09 3.1936107e-08 2.0036798e-08 -508.17877 0 71936 -508.17877 -508.17877 -2.9039986e-09 -3.3588327e-09 6.7815105e-09 -1.2134674e-08 -508.17877 0 Loop time of 1.04367 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.178767478 -508.178773083 -508.178773083 Force two-norm initial, final = 0.0986075 1.14179e-11 Force max component initial, final = 0.075803 9.57525e-12 Final line search alpha, max atom move = 1 9.57525e-12 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95666 | 0.95666 | 0.95666 | 0.0 | 91.66 Neigh | 0.001709 | 0.001709 | 0.001709 | 0.0 | 0.16 Comm | 0.020461 | 0.020461 | 0.020461 | 0.0 | 1.96 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.05 Other | | 0.06418 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37270 ave 37270 max 37270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37270 Ave neighs/atom = 321.293 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 : 71936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71936 -508.1675 -508.1675 11.499933 -75.739646 95.54289 14.696553 -508.1675 0 72000 -508.16751 -508.16751 0.091759878 -0.23062294 -0.21478841 0.72069098 -508.16751 0 72100 -508.16751 -508.16751 0.24265909 0.5918019 0.071794464 0.064380918 -508.16751 0 72200 -508.16751 -508.16751 0.0063713017 -0.049986052 0.051994801 0.017105156 -508.16751 0 72300 -508.16751 -508.16751 2.4528483e-05 -0.00078775738 -0.00062113382 0.0014824766 -508.16751 0 72400 -508.16751 -508.16751 3.2680979e-07 -2.3793329e-05 2.345759e-05 1.3161675e-06 -508.16751 0 72500 -508.16751 -508.16751 -1.0047596e-07 -5.8507609e-08 -1.1609283e-07 -1.2682744e-07 -508.16751 0 72564 -508.16751 -508.16751 1.5082194e-09 3.821391e-09 3.1485567e-09 -2.4452894e-09 -508.16751 0 Loop time of 1.43107 on 1 procs for 628 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.167501474 -508.167507329 -508.167507329 Force two-norm initial, final = 0.0972106 5.34673e-12 Force max component initial, final = 0.0753911 3.01553e-12 Final line search alpha, max atom move = 1 3.01553e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3109 | 1.3109 | 1.3109 | 0.0 | 91.60 Neigh | 0.0020702 | 0.0020702 | 0.0020702 | 0.0 | 0.14 Comm | 0.02793 | 0.02793 | 0.02793 | 0.0 | 1.95 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.05 Other | | 0.08929 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37270 ave 37270 max 37270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37270 Ave neighs/atom = 321.293 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 : 72564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72564 -508.15588 -508.15588 13.7424 -72.190631 94.805786 18.612045 -508.15588 0 72600 -508.15589 -508.15589 -0.35808625 -1.2073542 -1.5507997 1.6838952 -508.15589 0 72700 -508.15589 -508.15589 -0.72952322 -0.84992568 -0.73036057 -0.60828341 -508.15589 0 72800 -508.15589 -508.15589 -0.052022589 0.042708655 -0.033770986 -0.16500544 -508.15589 0 72900 -508.15589 -508.15589 0.0033644114 0.021141844 0.00086785963 -0.01191647 -508.15589 0 73000 -508.15589 -508.15589 -8.5398564e-06 -1.0924633e-05 -1.7325107e-06 -1.2962426e-05 -508.15589 0 73100 -508.15589 -508.15589 -1.3049918e-07 -3.0387376e-07 -4.5329077e-08 -4.2294717e-08 -508.15589 0 73194 -508.15589 -508.15589 2.0310129e-09 -3.6919107e-09 1.0143285e-08 -3.5833597e-10 -508.15589 0 Loop time of 1.45633 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.155881558 -508.155887818 -508.155887818 Force two-norm initial, final = 0.0955426 9.2099e-12 Force max component initial, final = 0.0748098 8.00361e-12 Final line search alpha, max atom move = 1 8.00361e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3339 | 1.3339 | 1.3339 | 0.0 | 91.59 Neigh | 0.0020409 | 0.0020409 | 0.0020409 | 0.0 | 0.14 Comm | 0.028325 | 0.028325 | 0.028325 | 0.0 | 1.94 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.05 Other | | 0.09119 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37278 ave 37278 max 37278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37278 Ave neighs/atom = 321.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73194 -508.14396 -508.14396 16.42275 -67.838642 93.853235 23.253656 -508.14396 0 73200 -508.14397 -508.14397 10.071193 9.8875826 18.502256 1.823739 -508.14397 0 73300 -508.14397 -508.14397 0.27230445 0.26510265 0.20471425 0.34709646 -508.14397 0 73400 -508.14397 -508.14397 -0.030766707 -0.037371392 -0.034446388 -0.02048234 -508.14397 0 73500 -508.14397 -508.14397 3.9748251e-05 -0.0012561686 0.00081339735 0.00056201598 -508.14397 0 73600 -508.14397 -508.14397 4.349654e-07 4.8419362e-07 8.1163067e-07 9.0719148e-09 -508.14397 0 73700 -508.14397 -508.14397 -9.4827278e-10 3.0838425e-09 2.8889578e-10 -6.2175566e-09 -508.14397 0 73730 -508.14397 -508.14397 -2.3826547e-09 -8.1787432e-10 -4.9123362e-09 -1.4177536e-09 -508.14397 0 Loop time of 1.20234 on 1 procs for 536 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.143959568 -508.143966462 -508.143966462 Force two-norm initial, final = 0.0936711 4.43845e-12 Force max component initial, final = 0.0740587 3.87615e-12 Final line search alpha, max atom move = 1 3.87615e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1017 | 1.1017 | 1.1017 | 0.0 | 91.63 Neigh | 0.0017121 | 0.0017121 | 0.0017121 | 0.0 | 0.14 Comm | 0.023528 | 0.023528 | 0.023528 | 0.0 | 1.96 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.05 Other | | 0.07459 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73730 -508.13179 -508.13179 19.571063 -62.613418 92.683988 28.64262 -508.13179 0 73800 -508.1318 -508.1318 -0.044470819 -0.090441493 -0.10908924 0.066118271 -508.1318 0 73900 -508.1318 -508.1318 -0.032506746 -0.031726439 -0.1009579 0.0351641 -508.1318 0 74000 -508.1318 -508.1318 -0.020491717 0.024493141 -0.0060694169 -0.079898874 -508.1318 0 74100 -508.1318 -508.1318 -0.13000247 -0.17652698 -0.095423126 -0.1180573 -508.1318 0 74200 -508.1318 -508.1318 -0.0010376615 -0.0013195535 -0.00073942228 -0.0010540086 -508.1318 0 74300 -508.1318 -508.1318 5.1850655e-06 -9.3254054e-05 0.00011696595 -8.1566983e-06 -508.1318 0 74400 -508.1318 -508.1318 3.8405359e-08 8.7505294e-07 9.4606486e-07 -1.7059017e-06 -508.1318 0 74500 -508.1318 -508.1318 -3.8329124e-07 -5.4888811e-07 -1.9249731e-07 -4.084883e-07 -508.1318 0 74565 -508.1318 -508.1318 1.9496641e-08 2.8305559e-08 3.5762866e-08 -5.5785024e-09 -508.1318 0 Loop time of 1.86529 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 = -508.131793289 -508.131801142 -508.131801142 Force two-norm initial, final = 0.0917089 3.69357e-11 Force max component initial, final = 0.0731367 2.82195e-11 Final line search alpha, max atom move = 1 2.82195e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7097 | 1.7097 | 1.7097 | 0.0 | 91.66 Neigh | 0.0020618 | 0.0020618 | 0.0020618 | 0.0 | 0.11 Comm | 0.036486 | 0.036486 | 0.036486 | 0.0 | 1.96 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.05 Other | | 0.1158 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74565 -508.11945 -508.11945 23.200672 -56.467233 91.296804 34.772446 -508.11945 0 74600 -508.11946 -508.11946 2.6114175 8.1078615 2.8341054 -3.1077142 -508.11946 0 74700 -508.11946 -508.11946 0.012335054 0.21186632 -0.051129312 -0.12373185 -508.11946 0 74800 -508.11946 -508.11946 0.0020334528 -0.055800035 0.013356858 0.048543535 -508.11946 0 74900 -508.11946 -508.11946 -0.00028933266 -0.0043893828 -0.00063836427 0.0041597491 -508.11946 0 75000 -508.11946 -508.11946 -2.6890129e-05 -3.4425127e-05 -3.4910862e-05 -1.1334399e-05 -508.11946 0 75100 -508.11946 -508.11946 -2.4596301e-09 -2.2732469e-09 -8.4322874e-09 3.3266441e-09 -508.11946 0 75143 -508.11946 -508.11946 -7.7779228e-09 -8.609812e-09 -5.9579671e-09 -8.7659893e-09 -508.11946 0 Loop time of 1.30843 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.119446706 -508.119455954 -508.119455954 Force two-norm initial, final = 0.0898216 1.21511e-11 Force max component initial, final = 0.0720429 6.91734e-12 Final line search alpha, max atom move = 1 6.91734e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1981 | 1.1981 | 1.1981 | 0.0 | 91.57 Neigh | 0.002053 | 0.002053 | 0.002053 | 0.0 | 0.16 Comm | 0.025741 | 0.025741 | 0.025741 | 0.0 | 1.97 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.05 Other | | 0.08169 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37294 ave 37294 max 37294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37294 Ave neighs/atom = 321.5 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 : 75143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75143 -508.10699 -508.10699 27.300258 -49.386838 89.690218 41.597392 -508.10699 0 75200 -508.107 -508.107 0.36576714 -0.86838183 2.5875315 -0.62184829 -508.107 0 75300 -508.107 -508.107 0.095136067 -0.12908911 -0.18378669 0.598284 -508.107 0 75400 -508.107 -508.107 0.010411585 -0.085996064 0.095336943 0.021893876 -508.107 0 75500 -508.107 -508.107 -0.0014323088 0.0070744655 0.011884909 -0.023256301 -508.107 0 75600 -508.107 -508.107 7.8286427e-06 -0.00011580683 9.342474e-06 0.00012995028 -508.107 0 75700 -508.107 -508.107 -2.7192818e-07 -1.685802e-07 -3.8020729e-07 -2.6699706e-07 -508.107 0 75756 -508.107 -508.107 1.8848552e-08 6.1284255e-09 4.14886e-08 8.9286298e-09 -508.107 0 Loop time of 1.3735 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.106990101 -508.107001299 -508.107001299 Force two-norm initial, final = 0.088226 3.42211e-11 Force max component initial, final = 0.0707761 3.27388e-11 Final line search alpha, max atom move = 1 3.27388e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2595 | 1.2595 | 1.2595 | 0.0 | 91.70 Neigh | 0.0019622 | 0.0019622 | 0.0019622 | 0.0 | 0.14 Comm | 0.026731 | 0.026731 | 0.026731 | 0.0 | 1.95 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.05 Other | | 0.08452 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75756 -508.0945 -508.0945 31.824411 -41.408365 87.862584 49.019014 -508.0945 0 75800 -508.09451 -508.09451 -0.43095371 0.14277005 -0.63570682 -0.79992435 -508.09451 0 75900 -508.09451 -508.09451 0.0024816166 -0.019092533 -0.006230711 0.032768094 -508.09451 0 76000 -508.09451 -508.09451 8.5530729e-05 -0.00028555832 -5.3691901e-05 0.00059584241 -508.09451 0 76100 -508.09451 -508.09451 4.0322587e-06 -7.0157688e-06 3.8719316e-06 1.5240613e-05 -508.09451 0 76200 -508.09451 -508.09451 1.2903508e-08 3.2717807e-09 1.6434962e-07 -1.2891087e-07 -508.09451 0 76206 -508.09451 -508.09451 1.9860222e-08 3.0069479e-08 1.0929385e-08 1.8581802e-08 -508.09451 0 Loop time of 1.02245 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 = -508.094499889 -508.094513698 -508.094513698 Force two-norm initial, final = 0.0871708 3.4088e-11 Force max component initial, final = 0.0693352 2.37299e-11 Final line search alpha, max atom move = 1 2.37299e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93471 | 0.93471 | 0.93471 | 0.0 | 91.42 Neigh | 0.0032947 | 0.0032947 | 0.0032947 | 0.0 | 0.32 Comm | 0.020354 | 0.020354 | 0.020354 | 0.0 | 1.99 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.05 Other | | 0.06344 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76206 -508.08206 -508.08206 36.681203 -32.637361 85.812413 56.868557 -508.08206 0 76300 -508.08208 -508.08208 -0.23154481 -0.29778202 -0.31724727 -0.079605153 -508.08208 0 76400 -508.08208 -508.08208 0.024279156 0.031019521 0.020269819 0.021548129 -508.08208 0 76500 -508.08208 -508.08208 -0.010073309 0.0098242047 -0.011536787 -0.028507346 -508.08208 0 76600 -508.08208 -508.08208 -0.00015922489 -0.0042689111 0.0055411153 -0.0017498789 -508.08208 0 76700 -508.08208 -508.08208 -9.8409239e-07 -1.2611015e-06 -5.9516974e-07 -1.0960059e-06 -508.08208 0 76800 -508.08208 -508.08208 4.1406502e-08 5.2852604e-08 1.0509474e-07 -3.372784e-08 -508.08208 0 76830 -508.08208 -508.08208 4.5825115e-09 -1.0995704e-08 7.4942713e-09 1.7248967e-08 -508.08208 0 Loop time of 1.39195 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.082058066 -508.08207521 -508.08207521 Force two-norm initial, final = 0.0868898 1.73637e-11 Force max component initial, final = 0.0677188 1.36121e-11 Final line search alpha, max atom move = 1 1.36121e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2722 | 1.2722 | 1.2722 | 0.0 | 91.40 Neigh | 0.0054681 | 0.0054681 | 0.0054681 | 0.0 | 0.39 Comm | 0.027589 | 0.027589 | 0.027589 | 0.0 | 1.98 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.05 Other | | 0.08581 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 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 : 76830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76830 -508.06975 -508.06975 41.716003 -23.27442 83.538677 64.883751 -508.06975 0 76900 -508.06977 -508.06977 -0.13872664 -0.37869274 -0.075106961 0.037619785 -508.06977 0 77000 -508.06977 -508.06977 0.034933997 -0.063455378 -0.011452175 0.17970954 -508.06977 0 77100 -508.06977 -508.06977 0.025455421 0.039541238 0.031657793 0.0051672299 -508.06977 0 77198 -508.06977 -508.06977 0.060710984 0.10533243 0.012958563 0.063841963 -508.06977 0 Loop time of 0.836606 on 1 procs for 368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.06975105 -508.069772222 -508.069772222 Force two-norm initial, final = 0.0875233 9.78655e-05 Force max component initial, final = 0.0659261 8.31291e-05 Final line search alpha, max atom move = 1 8.31291e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76001 | 0.76001 | 0.76001 | 0.0 | 90.84 Neigh | 0.0078781 | 0.0078781 | 0.0078781 | 0.0 | 0.94 Comm | 0.016647 | 0.016647 | 0.016647 | 0.0 | 1.99 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.05 Other | | 0.05155 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77198 -508.05767 -508.05767 46.751935 -13.542322 81.053735 72.744394 -508.05767 0 77200 -508.05767 -508.05767 -4.9815476 9.8016681 -9.8648505 -14.88146 -508.05767 0 77300 -508.05769 -508.05769 -1.1267013 -1.9316238 -1.3865265 -0.061953478 -508.05769 0 77400 -508.05769 -508.05769 -1.2100976 -1.4344072 -1.0777268 -1.1181589 -508.05769 0 77500 -508.05769 -508.05769 -0.097309621 -0.34436217 -0.022834654 0.075267963 -508.05769 0 77600 -508.05769 -508.05769 -0.0035659613 -0.0074091638 -0.002711822 -0.0005768982 -508.05769 0 77700 -508.05769 -508.05769 0.00012260283 -0.00050154168 0.00055011289 0.00031923728 -508.05769 0 77800 -508.05769 -508.05769 2.9703479e-06 1.6445057e-05 1.0167257e-05 -1.770127e-05 -508.05769 0 77900 -508.05769 -508.05769 4.3659409e-08 4.4755064e-08 3.1506158e-08 5.4717004e-08 -508.05769 0 78000 -508.05769 -508.05769 -3.8729886e-09 1.4437145e-08 -4.0293913e-09 -2.2026719e-08 -508.05769 0 78100 -508.05769 -508.05769 3.2341061e-09 3.463634e-09 2.8172417e-09 3.4214424e-09 -508.05769 0 78162 -508.05769 -508.05769 8.362416e-10 9.9483491e-10 1.7841661e-09 -2.7027616e-10 -508.05769 0 Loop time of 2.19469 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.057667664 -508.057693359 -508.057693359 Force two-norm initial, final = 0.0890496 2.04271e-12 Force max component initial, final = 0.063967 1.40807e-12 Final line search alpha, max atom move = 1 1.40807e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9995 | 1.9995 | 1.9995 | 0.0 | 91.11 Neigh | 0.014353 | 0.014353 | 0.014353 | 0.0 | 0.65 Comm | 0.043398 | 0.043398 | 0.043398 | 0.0 | 1.98 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.05 Other | | 0.136 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78162 -508.0459 -508.0459 51.263813 -4.2493036 78.319091 79.721652 -508.0459 0 78200 -508.04593 -508.04593 -1.4786393 -1.2191623 -1.3908009 -1.8259548 -508.04593 0 78300 -508.04593 -508.04593 -1.0320367 -1.3568282 -0.92407505 -0.8152068 -508.04593 0 78400 -508.04593 -508.04593 0.12710869 0.12223077 0.075829154 0.18326614 -508.04593 0 78500 -508.04593 -508.04593 -0.010478991 -0.0082081492 -0.00062170731 -0.022607117 -508.04593 0 78600 -508.04593 -508.04593 -1.0784542e-05 -8.7391448e-06 -9.3782913e-06 -1.423619e-05 -508.04593 0 78700 -508.04593 -508.04593 -9.1443993e-08 -3.07866e-08 -9.3457641e-08 -1.5008774e-07 -508.04593 0 78763 -508.04593 -508.04593 -2.7940391e-09 -2.6967921e-09 -2.3404287e-09 -3.3448964e-09 -508.04593 0 Loop time of 1.35505 on 1 procs for 601 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.04589591 -508.045926172 -508.045926172 Force two-norm initial, final = 0.0910465 4.65578e-12 Force max component initial, final = 0.062918 2.63989e-12 Final line search alpha, max atom move = 1 2.63989e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2309 | 1.2309 | 1.2309 | 0.0 | 90.84 Neigh | 0.012591 | 0.012591 | 0.012591 | 0.0 | 0.93 Comm | 0.026971 | 0.026971 | 0.026971 | 0.0 | 1.99 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.05 Other | | 0.08369 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78763 -508.03452 -508.03452 54.962637 4.2254351 75.376016 85.286459 -508.03452 0 78800 -508.03455 -508.03455 -4.0062931 -8.357546 1.3430239 -5.0043571 -508.03455 0 78900 -508.03455 -508.03455 2.9102483 3.2035975 2.4619707 3.0651768 -508.03455 0 79000 -508.03455 -508.03455 0.56947014 0.29043947 1.3479503 0.070020663 -508.03455 0 79100 -508.03455 -508.03455 0.065003883 0.40826083 -0.14871912 -0.064530057 -508.03455 0 79200 -508.03455 -508.03455 -0.032927613 -0.03244087 -0.026423654 -0.039918315 -508.03455 0 79300 -508.03455 -508.03455 -2.1855868e-05 0.00030037446 -0.00040753976 4.1597699e-05 -508.03455 0 79400 -508.03455 -508.03455 -3.0801834e-06 -3.5193178e-06 -3.4582751e-06 -2.2629572e-06 -508.03455 0 79500 -508.03455 -508.03455 4.7372815e-09 3.0211362e-08 -6.3278936e-08 4.7279419e-08 -508.03455 0 79592 -508.03455 -508.03455 -6.6012556e-09 -3.3119911e-09 -1.5544882e-08 -9.4689311e-10 -508.03455 0 Loop time of 1.87668 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.03451818 -508.034552315 -508.034552315 Force two-norm initial, final = 0.0929409 1.30778e-11 Force max component initial, final = 0.0673125 1.22691e-11 Final line search alpha, max atom move = 1 1.22691e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7132 | 1.7132 | 1.7132 | 0.0 | 91.29 Neigh | 0.0091624 | 0.0091624 | 0.0091624 | 0.0 | 0.49 Comm | 0.036759 | 0.036759 | 0.036759 | 0.0 | 1.96 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.05 Other | | 0.1163 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79592 -508.0236 -508.0236 57.230828 10.929776 72.216371 88.546337 -508.0236 0 79600 -508.02363 -508.02363 -6.5386554 2.4906501 -12.984193 -9.1224232 -508.02363 0 79700 -508.02364 -508.02364 -0.005215723 0.53975027 0.29121698 -0.84661442 -508.02364 0 79800 -508.02364 -508.02364 -0.0012801424 -0.0020530299 -0.0079164035 0.0061290061 -508.02364 0 79900 -508.02364 -508.02364 -0.00014502382 -0.0010645494 0.00032007301 0.00030940497 -508.02364 0 80000 -508.02364 -508.02364 -1.0745214e-06 -1.487985e-06 -1.3782271e-06 -3.5735216e-07 -508.02364 0 80100 -508.02364 -508.02364 2.2597444e-09 5.7810503e-08 -1.3969174e-08 -3.7062096e-08 -508.02364 0 80158 -508.02364 -508.02364 -1.3207206e-08 -2.9256539e-10 -1.6350304e-08 -2.2978748e-08 -508.02364 0 Loop time of 1.28232 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 = -508.023604855 -508.023641296 -508.023641296 Force two-norm initial, final = 0.0937905 3.02131e-11 Force max component initial, final = 0.0698883 1.81371e-11 Final line search alpha, max atom move = 1 1.81371e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1602 | 1.1602 | 1.1602 | 0.0 | 90.48 Neigh | 0.016763 | 0.016763 | 0.016763 | 0.0 | 1.31 Comm | 0.025712 | 0.025712 | 0.025712 | 0.0 | 2.01 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.05 Other | | 0.07881 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80158 -508.01321 -508.01321 58.301267 16.079964 68.848414 89.975422 -508.01321 0 80200 -508.01325 -508.01325 6.3624593 6.4044318 18.221997 -5.5390515 -508.01325 0 80300 -508.01325 -508.01325 -0.0013752537 -0.0060081042 0.0031009166 -0.0012185735 -508.01325 0 80400 -508.01325 -508.01325 -2.7406886e-05 -2.9128966e-05 -5.4735292e-05 1.6436011e-06 -508.01325 0 80500 -508.01325 -508.01325 -4.1642081e-08 1.5785235e-07 4.9144615e-07 -7.7422474e-07 -508.01325 0 80584 -508.01325 -508.01325 -1.4723216e-09 1.3183484e-09 -3.9727401e-09 -1.762573e-09 -508.01325 0 Loop time of 0.974583 on 1 procs for 426 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.013210775 -508.013248383 -508.013248383 Force two-norm initial, final = 0.0935939 1.80574e-11 Force max component initial, final = 0.0710195 4.52623e-12 Final line search alpha, max atom move = 1 4.52623e-12 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87849 | 0.87849 | 0.87849 | 0.0 | 90.14 Neigh | 0.015699 | 0.015699 | 0.015699 | 0.0 | 1.61 Comm | 0.019782 | 0.019782 | 0.019782 | 0.0 | 2.03 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.05 Other | | 0.05998 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80584 -508.00338 -508.00338 58.317068 19.785497 65.280426 89.885282 -508.00338 0 80600 -508.00341 -508.00341 -12.022469 -0.8571142 -18.452155 -16.758138 -508.00341 0 80700 -508.00342 -508.00342 -0.013815402 0.20332118 -0.31996178 0.075194393 -508.00342 0 80800 -508.00342 -508.00342 -2.0391302e-05 0.00030363057 4.3561912e-05 -0.00040836639 -508.00342 0 80900 -508.00342 -508.00342 -1.0519952e-05 -1.0042055e-05 -7.8420802e-06 -1.3675721e-05 -508.00342 0 80910 -508.00342 -508.00342 -6.9966921e-07 -8.2273303e-07 -5.1061153e-07 -7.6566306e-07 -508.00342 0 Loop time of 0.721804 on 1 procs for 326 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 = -508.003380586 -508.003418337 -508.003418337 Force two-norm initial, final = 0.0923669 1.1199e-09 Force max component initial, final = 0.0709517 6.49458e-10 Final line search alpha, max atom move = 1 6.49458e-10 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65402 | 0.65402 | 0.65402 | 0.0 | 90.61 Neigh | 0.0090768 | 0.0090768 | 0.0090768 | 0.0 | 1.26 Comm | 0.014361 | 0.014361 | 0.014361 | 0.0 | 1.99 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.05 Other | | 0.04381 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80910 -507.99415 -507.99415 56.858653 21.371748 61.5219 87.68231 -507.99415 0 81000 -507.99418 -507.99418 0.073385639 -0.077721484 0.093771267 0.20410713 -507.99418 0 81100 -507.99418 -507.99418 0.31994831 0.44684781 0.26299371 0.25000342 -507.99418 0 81200 -507.99418 -507.99418 0.098438172 0.10951003 0.092517916 0.093286574 -507.99418 0 81300 -507.99418 -507.99418 -0.014681821 -0.012500015 -0.016412307 -0.01513314 -507.99418 0 81400 -507.99418 -507.99418 -5.6709316e-05 -0.00019567594 0.00015120847 -0.00012566048 -507.99418 0 81500 -507.99418 -507.99418 -4.6100467e-08 3.7707576e-09 -9.7415363e-08 -4.4656795e-08 -507.99418 0 81600 -507.99418 -507.99418 6.2719273e-10 6.3797205e-10 5.5531743e-10 6.8828871e-10 -507.99418 0 81642 -507.99418 -507.99418 -7.1497344e-09 -7.8764661e-09 -1.017679e-08 -3.3959474e-09 -507.99418 0 Loop time of 1.62047 on 1 procs for 732 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.994146272 -507.994182411 -507.994182411 Force two-norm initial, final = 0.0894598 1.06345e-11 Force max component initial, final = 0.069216 8.03381e-12 Final line search alpha, max atom move = 1 8.03381e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4758 | 1.4758 | 1.4758 | 0.0 | 91.07 Neigh | 0.012249 | 0.012249 | 0.012249 | 0.0 | 0.76 Comm | 0.031998 | 0.031998 | 0.031998 | 0.0 | 1.97 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.05 Other | | 0.09941 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81642 -507.98552 -507.98552 53.993662 20.813265 57.586015 83.581705 -507.98552 0 81700 -507.98555 -507.98555 0.099939862 -1.2452772 0.6820236 0.86307319 -507.98555 0 81800 -507.98556 -507.98556 0.0056844455 0.064271546 -0.028270214 -0.018947996 -507.98556 0 81900 -507.98556 -507.98556 0.00057049654 0.0001668476 0.0014067425 0.00013789948 -507.98556 0 82000 -507.98556 -507.98556 4.73507e-05 -0.0016568491 0.0020453169 -0.00024641575 -507.98556 0 82100 -507.98556 -507.98556 -2.22948e-09 1.1456407e-08 -5.706578e-08 3.8920933e-08 -507.98556 0 82200 -507.98556 -507.98556 -7.494913e-10 3.5401499e-10 4.6140833e-10 -3.0638972e-09 -507.98556 0 82217 -507.98556 -507.98556 -1.7353268e-08 -1.8529068e-08 -2.92435e-08 -4.287235e-09 -507.98556 0 Loop time of 1.35813 on 1 procs for 575 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.985522705 -507.985555716 -507.985555716 Force two-norm initial, final = 0.0848973 2.76213e-11 Force max component initial, final = 0.0659821 2.30866e-11 Final line search alpha, max atom move = 1 2.30866e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2333 | 1.2333 | 1.2333 | 0.0 | 90.81 Neigh | 0.011599 | 0.011599 | 0.011599 | 0.0 | 0.85 Comm | 0.027191 | 0.027191 | 0.027191 | 0.0 | 2.00 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.05 Other | | 0.08516 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82217 -507.97751 -507.97751 50.41429 18.966645 53.487432 78.788792 -507.97751 0 82300 -507.97754 -507.97754 0.107492 0.039234037 0.28257684 0.00066512711 -507.97754 0 82400 -507.97754 -507.97754 0.074905127 0.14773222 0.0011835196 0.075799638 -507.97754 0 82500 -507.97754 -507.97754 0.053332544 0.13498357 0.013033692 0.011980371 -507.97754 0 82600 -507.97754 -507.97754 -0.00089588805 -0.00097358959 -0.00079099703 -0.00092307755 -507.97754 0 82700 -507.97754 -507.97754 7.2645639e-10 2.4391497e-08 1.2165252e-09 -2.3428653e-08 -507.97754 0 82800 -507.97754 -507.97754 1.6161517e-08 1.8631062e-08 1.3870654e-08 1.5982836e-08 -507.97754 0 82835 -507.97754 -507.97754 -1.9699344e-10 -2.5440427e-10 2.9194869e-10 -6.2852475e-10 -507.97754 0 Loop time of 1.36888 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 = -507.977514237 -507.977543761 -507.977543761 Force two-norm initial, final = 0.0796072 1.6205e-12 Force max component initial, final = 0.0622012 6.06834e-13 Final line search alpha, max atom move = 1 6.06834e-13 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2451 | 1.2451 | 1.2451 | 0.0 | 90.96 Neigh | 0.01224 | 0.01224 | 0.01224 | 0.0 | 0.89 Comm | 0.027238 | 0.027238 | 0.027238 | 0.0 | 1.99 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.05 Other | | 0.08349 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82835 -507.97012 -507.97012 46.152502 15.804204 49.240519 73.412784 -507.97012 0 82900 -507.97015 -507.97015 -4.1833495 -3.6037411 -0.21259279 -8.7337145 -507.97015 0 83000 -507.97015 -507.97015 -0.27477356 1.2867911 -1.7499831 -0.36112873 -507.97015 0 83100 -507.97015 -507.97015 0.22680866 -0.21968477 0.48184158 0.41826919 -507.97015 0 83200 -507.97015 -507.97015 0.0022631179 0.022108095 0.020794347 -0.036113088 -507.97015 0 83300 -507.97015 -507.97015 0.0002688121 0.00011053008 0.0015349991 -0.00083909291 -507.97015 0 83400 -507.97015 -507.97015 1.7353284e-06 -5.8445776e-07 4.7437755e-06 1.0466673e-06 -507.97015 0 83484 -507.97015 -507.97015 -1.3689943e-09 2.7793742e-09 6.9409635e-10 -7.5804536e-09 -507.97015 0 Loop time of 1.48563 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.970120171 -507.970146017 -507.970146017 Force two-norm initial, final = 0.0736815 1.00378e-11 Force max component initial, final = 0.0579594 5.98485e-12 Final line search alpha, max atom move = 1 5.98485e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3523 | 1.3523 | 1.3523 | 0.0 | 91.02 Neigh | 0.010876 | 0.010876 | 0.010876 | 0.0 | 0.73 Comm | 0.02938 | 0.02938 | 0.02938 | 0.0 | 1.98 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.05 Other | | 0.09215 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83484 -507.96333 -507.96333 41.239177 11.34736 44.873492 67.496679 -507.96333 0 83500 -507.96335 -507.96335 -10.326272 -12.523574 -3.1150261 -15.340215 -507.96335 0 83600 -507.96336 -507.96336 0.55396667 0.81112331 0.58228307 0.26849365 -507.96336 0 83700 -507.96336 -507.96336 0.90896783 0.71655769 1.1243434 0.88600235 -507.96336 0 83800 -507.96336 -507.96336 0.15061318 0.15777474 -0.0050432919 0.29910809 -507.96336 0 83900 -507.96336 -507.96336 0.002056066 0.0031873162 0.0022066573 0.00077422441 -507.96336 0 83961 -507.96336 -507.96336 -3.9247845e-06 -0.0001242927 0.00017741347 -6.4895133e-05 -507.96336 0 Loop time of 1.09747 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.963333954 -507.963356042 -507.963356042 Force two-norm initial, final = 0.0672246 2.37948e-07 Force max component initial, final = 0.0532907 1.40077e-07 Final line search alpha, max atom move = 1 1.40077e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99716 | 0.99716 | 0.99716 | 0.0 | 90.86 Neigh | 0.0092051 | 0.0092051 | 0.0092051 | 0.0 | 0.84 Comm | 0.021979 | 0.021979 | 0.021979 | 0.0 | 2.00 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.05 Other | | 0.0684 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83961 -507.95714 -507.95714 36.14756 6.6084677 40.505033 61.32918 -507.95714 0 84000 -507.95716 -507.95716 -1.26069 -1.1571025 -1.2783633 -1.3466042 -507.95716 0 84100 -507.95716 -507.95716 0.068196622 -0.022062557 0.226582 7.0422734e-05 -507.95716 0 84200 -507.95716 -507.95716 -0.0047808005 -0.019986843 0.0017863835 0.0038580583 -507.95716 0 84300 -507.95716 -507.95716 -6.0422077e-05 -3.1664945e-05 -9.8463807e-05 -5.1137479e-05 -507.95716 0 84303 -507.95716 -507.95716 -0.00019157056 -4.8760498e-05 -0.00021872544 -0.00030722575 -507.95716 0 Loop time of 0.759985 on 1 procs for 342 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.957144837 -507.957163316 -507.957163316 Force two-norm initial, final = 0.0606826 3.01729e-07 Force max component initial, final = 0.048423 2.42575e-07 Final line search alpha, max atom move = 1 2.42575e-07 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69005 | 0.69005 | 0.69005 | 0.0 | 90.80 Neigh | 0.0081031 | 0.0081031 | 0.0081031 | 0.0 | 1.07 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 1.97 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.05 Other | | 0.04638 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37310 ave 37310 max 37310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37310 Ave neighs/atom = 321.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84303 -507.95154 -507.95154 31.072038 1.9827252 36.196098 55.037292 -507.95154 0 84400 -507.95156 -507.95156 0.0069629166 -0.055911705 0.031959975 0.04484048 -507.95156 0 84500 -507.95156 -507.95156 -0.0006990157 -0.0039034425 -0.0023701195 0.0041765149 -507.95156 0 84600 -507.95156 -507.95156 0.0011385433 0.0010295946 0.00092977023 0.001456265 -507.95156 0 84700 -507.95156 -507.95156 6.1106473e-07 1.5956338e-06 -1.7712621e-05 1.7950181e-05 -507.95156 0 84800 -507.95156 -507.95156 -1.8595674e-09 -1.3977364e-09 2.102177e-09 -6.2831427e-09 -507.95156 0 84831 -507.95156 -507.95156 -7.3034558e-10 -8.3257385e-10 -5.7860759e-09 4.427613e-09 -507.95156 0 Loop time of 1.21376 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.951540843 -507.951555952 -507.951555952 Force two-norm initial, final = 0.0542499 6.43126e-12 Force max component initial, final = 0.0434565 4.56868e-12 Final line search alpha, max atom move = 1 4.56868e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1091 | 1.1091 | 1.1091 | 0.0 | 91.38 Neigh | 0.0044482 | 0.0044482 | 0.0044482 | 0.0 | 0.37 Comm | 0.023812 | 0.023812 | 0.023812 | 0.0 | 1.96 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.05 Other | | 0.07558 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84831 -507.94651 -507.94651 25.983437 -2.6385122 31.966401 48.622423 -507.94651 0 84900 -507.94652 -507.94652 -0.30565804 -1.47369 -0.71461536 1.2713313 -507.94652 0 85000 -507.94652 -507.94652 0.62707383 1.0622113 0.37363722 0.44537302 -507.94652 0 85100 -507.94652 -507.94652 0.2144099 0.035717746 0.5279395 0.07957246 -507.94652 0 85200 -507.94652 -507.94652 0.02973763 0.014813755 0.015877675 0.058521459 -507.94652 0 85300 -507.94652 -507.94652 0.0028009614 0.023188269 -0.020505201 0.0057198166 -507.94652 0 85400 -507.94652 -507.94652 3.2391528e-05 -0.00044783896 -0.00072762898 0.0012726425 -507.94652 0 85500 -507.94652 -507.94652 -3.3679209e-06 -1.8802055e-05 3.7034285e-06 4.9948639e-06 -507.94652 0 85600 -507.94652 -507.94652 -6.488822e-07 -6.7739061e-07 -6.8679506e-07 -5.8246093e-07 -507.94652 0 85700 -507.94652 -507.94652 -1.9979427e-09 -1.6876107e-09 8.2021372e-11 -4.3882387e-09 -507.94652 0 85701 -507.94652 -507.94652 1.5130094e-10 -5.2228086e-10 -2.4916911e-09 3.4678748e-09 -507.94652 0 Loop time of 1.93826 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.946508866 -507.946520863 -507.946520863 Force two-norm initial, final = 0.0479855 4.48436e-12 Force max component initial, final = 0.0383925 2.73826e-12 Final line search alpha, max atom move = 1 2.73826e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7723 | 1.7723 | 1.7723 | 0.0 | 91.44 Neigh | 0.0075698 | 0.0075698 | 0.0075698 | 0.0 | 0.39 Comm | 0.037813 | 0.037813 | 0.037813 | 0.0 | 1.95 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.06 Other | | 0.1193 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 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 : 85701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85701 -507.94204 -507.94204 21.197306 -6.5900517 27.904434 42.277535 -507.94204 0 85800 -507.94204 -507.94204 -0.15944836 -0.0841085 -0.33035019 -0.063886402 -507.94204 0 85900 -507.94204 -507.94204 0.00031876283 -0.001057657 0.00042702101 0.0015869245 -507.94204 0 86000 -507.94204 -507.94204 -2.8024815e-07 -1.4463902e-06 5.2610131e-06 -4.6553673e-06 -507.94204 0 86100 -507.94204 -507.94204 2.9171103e-08 4.4956404e-08 3.6442042e-08 6.1148633e-09 -507.94204 0 86200 -507.94204 -507.94204 1.9345213e-09 3.6443741e-09 3.2541626e-09 -1.0949728e-09 -507.94204 0 86209 -507.94204 -507.94204 -3.3880552e-09 -1.0468324e-08 2.0325795e-09 -1.7284206e-09 -507.94204 0 Loop time of 1.13806 on 1 procs for 508 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 = -507.942035197 -507.942044465 -507.942044465 Force two-norm initial, final = 0.0420946 9.20538e-12 Force max component initial, final = 0.0333833 8.2662e-12 Final line search alpha, max atom move = 1 8.2662e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0395 | 1.0395 | 1.0395 | 0.0 | 91.34 Neigh | 0.0053239 | 0.0053239 | 0.0053239 | 0.0 | 0.47 Comm | 0.022273 | 0.022273 | 0.022273 | 0.0 | 1.96 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.05 Other | | 0.07027 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86209 -507.93811 -507.93811 17.048262 -9.1324698 24.067887 36.20937 -507.93811 0 86300 -507.93812 -507.93812 -0.2477006 0.42541777 -0.76182297 -0.4066966 -507.93812 0 86400 -507.93812 -507.93812 -0.0002143597 -0.018356177 0.00063692589 0.017076172 -507.93812 0 86434 -507.93812 -507.93812 0.00017842566 0.0030933007 -0.0031732834 0.00061525964 -507.93812 0 Loop time of 0.519037 on 1 procs for 225 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.938108489 -507.938115487 -507.938115487 Force two-norm initial, final = 0.0366126 3.56554e-06 Force max component initial, final = 0.0285923 2.50577e-06 Final line search alpha, max atom move = 1 2.50577e-06 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47418 | 0.47418 | 0.47418 | 0.0 | 91.36 Neigh | 0.0020533 | 0.0020533 | 0.0020533 | 0.0 | 0.40 Comm | 0.010171 | 0.010171 | 0.010171 | 0.0 | 1.96 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.05 Other | | 0.03231 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86434 -507.93472 -507.93472 13.454901 -10.436811 20.406913 30.394602 -507.93472 0 86500 -507.93473 -507.93473 0.027587699 -0.25824065 -0.11959674 0.46060048 -507.93473 0 86600 -507.93473 -507.93473 0.013587066 -0.015857233 -0.058353099 0.11497153 -507.93473 0 86700 -507.93473 -507.93473 0.02556241 -0.022417907 0.050005442 0.049099697 -507.93473 0 86800 -507.93473 -507.93473 0.013513652 0.017640741 0.0094298488 0.013470365 -507.93473 0 86900 -507.93473 -507.93473 -3.1631865e-07 3.8791613e-06 3.2644453e-06 -8.0925626e-06 -507.93473 0 86942 -507.93473 -507.93473 1.8153355e-08 1.1138324e-07 -5.1292434e-08 -5.6307458e-09 -507.93473 0 Loop time of 1.15373 on 1 procs for 508 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.934720293 -507.934725426 -507.934725426 Force two-norm initial, final = 0.0313765 1.37443e-10 Force max component initial, final = 0.0240011 8.79553e-11 Final line search alpha, max atom move = 1 8.79553e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.057 | 1.057 | 1.057 | 0.0 | 91.62 Neigh | 0.00142 | 0.00142 | 0.00142 | 0.0 | 0.12 Comm | 0.022513 | 0.022513 | 0.022513 | 0.0 | 1.95 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.05 Other | | 0.07204 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86942 -507.93186 -507.93186 10.362349 -10.65959 16.931269 24.815367 -507.93186 0 87000 -507.93187 -507.93187 -0.27310274 0.95331182 -0.20583111 -1.5667889 -507.93187 0 87100 -507.93187 -507.93187 -0.045817306 -0.052591643 -0.048386236 -0.03647404 -507.93187 0 87200 -507.93187 -507.93187 -3.8887439e-05 -0.0003326396 -0.00023033448 0.00044631176 -507.93187 0 87300 -507.93187 -507.93187 -2.7037544e-08 5.9146506e-09 -5.5125058e-08 -3.1902224e-08 -507.93187 0 87400 -507.93187 -507.93187 3.048566e-08 7.2735426e-09 1.4367379e-07 -5.9490352e-08 -507.93187 0 87488 -507.93187 -507.93187 -1.0383399e-09 -2.2073263e-09 -2.4619925e-10 -6.6149422e-10 -507.93187 0 Loop time of 1.19085 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 = -507.931864397 -507.931868022 -507.931868022 Force two-norm initial, final = 0.0262872 3.86154e-12 Force max component initial, final = 0.0195957 1.74306e-12 Final line search alpha, max atom move = 1 1.74306e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0919 | 1.0919 | 1.0919 | 0.0 | 91.69 Neigh | 0.0020382 | 0.0020382 | 0.0020382 | 0.0 | 0.17 Comm | 0.023218 | 0.023218 | 0.023218 | 0.0 | 1.95 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.05 Other | | 0.07298 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87488 -507.92954 -507.92954 7.7098583 -9.9461786 13.618466 19.457288 -507.92954 0 87500 -507.92954 -507.92954 0.24565031 -0.24412812 0.082885954 0.8981931 -507.92954 0 87600 -507.92954 -507.92954 -0.028892329 0.11440781 -0.40468086 0.20359607 -507.92954 0 87700 -507.92954 -507.92954 1.9926598e-07 -0.0081729133 0.010694509 -0.0025209974 -507.92954 0 87800 -507.92954 -507.92954 -0.0077984774 -0.0077764653 -0.0093697204 -0.0062492465 -507.92954 0 87900 -507.92954 -507.92954 -1.0365796e-05 2.1629052e-05 8.2157733e-06 -6.0942214e-05 -507.92954 0 88000 -507.92954 -507.92954 -1.1924461e-07 -2.7564852e-07 -4.9714009e-08 -3.2371303e-08 -507.92954 0 88100 -507.92954 -507.92954 1.0648354e-08 2.8637797e-08 2.366151e-10 3.0706497e-09 -507.92954 0 88120 -507.92954 -507.92954 -3.8358398e-09 -8.4284362e-09 2.7771294e-09 -5.8562126e-09 -507.92954 0 Loop time of 1.42265 on 1 procs for 632 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.929536445 -507.929538882 -507.929538882 Force two-norm initial, final = 0.0212677 9.39194e-12 Force max component initial, final = 0.0153648 6.65574e-12 Final line search alpha, max atom move = 1 6.65574e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3034 | 1.3034 | 1.3034 | 0.0 | 91.62 Neigh | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 0.09 Comm | 0.027901 | 0.027901 | 0.027901 | 0.0 | 1.96 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.06 Other | | 0.08902 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88120 -507.92773 -507.92773 5.3889211 -8.5212366 10.401855 14.286145 -507.92773 0 88200 -507.92773 -507.92773 0.26684949 0.21253832 0.44214084 0.14586931 -507.92773 0 88300 -507.92774 -507.92774 0.0028812041 0.0057914975 -0.0013214168 0.0041735318 -507.92774 0 88400 -507.92774 -507.92774 7.9014798e-05 0.00021044417 2.8623662e-06 2.373786e-05 -507.92774 0 88500 -507.92774 -507.92774 2.7862831e-05 1.0630611e-05 2.8836012e-05 4.4121871e-05 -507.92774 0 88600 -507.92774 -507.92774 7.8809963e-08 3.7135682e-08 5.9282669e-08 1.4001154e-07 -507.92774 0 88700 -507.92774 -507.92774 1.0976495e-09 1.8702733e-09 7.6825732e-10 6.54418e-10 -507.92774 0 88741 -507.92774 -507.92774 -5.0229937e-11 2.2711082e-09 -1.2609635e-09 -1.1608345e-09 -507.92774 0 Loop time of 1.4036 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.927733476 -507.927735009 -507.927735009 Force two-norm initial, final = 0.016271 2.74825e-12 Force max component initial, final = 0.0112814 1.79345e-12 Final line search alpha, max atom move = 1 1.79345e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2862 | 1.2862 | 1.2862 | 0.0 | 91.64 Neigh | 0.0020387 | 0.0020387 | 0.0020387 | 0.0 | 0.15 Comm | 0.027417 | 0.027417 | 0.027417 | 0.0 | 1.95 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.05 Other | | 0.087 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88741 -507.92645 -507.92645 3.3041481 -6.5743961 7.2435499 9.2432906 -507.92645 0 88800 -507.92645 -507.92645 0.92788327 0.78242695 1.3524063 0.64881655 -507.92645 0 88900 -507.92645 -507.92645 0.0096152095 0.01682959 0.0039236802 0.0080923578 -507.92645 0 89000 -507.92645 -507.92645 0.00013369973 0.00023308421 -0.00019342688 0.00036144187 -507.92645 0 89100 -507.92645 -507.92645 1.3872004e-05 -5.9408388e-05 -3.9511906e-05 0.00014053631 -507.92645 0 89200 -507.92645 -507.92645 -9.1412902e-09 -8.4163789e-09 -9.077949e-09 -9.9295427e-09 -507.92645 0 89300 -507.92645 -507.92645 -7.6280823e-09 -1.0196612e-08 -2.5630568e-09 -1.0124578e-08 -507.92645 0 89329 -507.92645 -507.92645 1.4549493e-10 5.6175818e-10 2.3888421e-09 -2.5141155e-09 -507.92645 0 Loop time of 1.32181 on 1 procs for 588 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.926453459 -507.926454347 -507.926454347 Force two-norm initial, final = 0.0112906 3.41203e-12 Force max component initial, final = 0.00729923 1.98534e-12 Final line search alpha, max atom move = 1 1.98534e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2122 | 1.2122 | 1.2122 | 0.0 | 91.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025891 | 0.025891 | 0.025891 | 0.0 | 1.96 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.05 Other | | 0.08283 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 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 : 89329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89329 -507.92569 -507.92569 1.3633058 -4.2850945 4.1146728 4.2603391 -507.92569 0 89400 -507.9257 -507.9257 -0.0078559743 -0.04848915 0.047952113 -0.023030886 -507.9257 0 89500 -507.9257 -507.9257 0.0025788456 0.0035590688 0.0022919873 0.0018854806 -507.9257 0 89600 -507.9257 -507.9257 0.00012992287 0.00035018556 8.7613777e-05 -4.8030729e-05 -507.9257 0 89700 -507.9257 -507.9257 -1.5163674e-06 7.3736088e-06 -9.2054268e-06 -2.7172842e-06 -507.9257 0 89800 -507.9257 -507.9257 1.3201179e-08 3.8569741e-08 3.1483667e-08 -3.044987e-08 -507.9257 0 89887 -507.9257 -507.9257 -2.2272457e-10 6.1461003e-10 -7.0693172e-11 -1.2120906e-09 -507.9257 0 Loop time of 1.26269 on 1 procs for 558 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925694999 -507.925695489 -507.925695489 Force two-norm initial, final = 0.00643363 2.30914e-12 Force max component initial, final = 0.00338386 9.57165e-13 Final line search alpha, max atom move = 1 9.57165e-13 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1581 | 1.1581 | 1.1581 | 0.0 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024705 | 0.024705 | 0.024705 | 0.0 | 1.96 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.06 Other | | 0.07902 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 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 : 89887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89887 -507.92546 -507.92546 -0.51179947 -1.8155815 0.99306722 -0.71288415 -507.92546 0 89900 -507.92546 -507.92546 -0.088138399 -2.0363978 0.92271684 0.84926574 -507.92546 0 90000 -507.92546 -507.92546 -0.0029493369 -0.0033040825 -0.0021062503 -0.0034376779 -507.92546 0 90100 -507.92546 -507.92546 -1.3108064e-06 -9.8559243e-06 4.3259539e-06 1.5975511e-06 -507.92546 0 90200 -507.92546 -507.92546 2.8247394e-08 -6.18275e-08 -2.9315246e-07 4.3972214e-07 -507.92546 0 90300 -507.92546 -507.92546 -1.1930747e-08 -8.404844e-09 -1.8271241e-08 -9.1161555e-09 -507.92546 0 90395 -507.92546 -507.92546 -4.1615161e-09 -5.1975294e-09 -3.3703246e-09 -3.9166944e-09 -507.92546 0 Loop time of 1.12684 on 1 procs for 508 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925457273 -507.925457603 -507.925457603 Force two-norm initial, final = 0.00286373 6.11231e-12 Force max component initial, final = 0.00143373 4.1044e-12 Final line search alpha, max atom move = 1 4.1044e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0342 | 1.0342 | 1.0342 | 0.0 | 91.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022144 | 0.022144 | 0.022144 | 0.0 | 1.97 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.05 Other | | 0.06975 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90395 -507.92574 -507.92574 -2.3692462 0.70503865 -2.1281231 -5.6846542 -507.92574 0 90400 -507.92574 -507.92574 -0.03342794 0.67807695 0.076485022 -0.85484579 -507.92574 0 90500 -507.92574 -507.92574 -0.19844696 -0.17597625 -0.24606139 -0.17330324 -507.92574 0 90600 -507.92574 -507.92574 -0.2838094 -0.52147462 -0.012015871 -0.3179377 -507.92574 0 90700 -507.92574 -507.92574 -0.064449426 -0.076089877 -0.048467669 -0.068790733 -507.92574 0 90800 -507.92574 -507.92574 -0.00012354711 0.00068135258 -0.00023867497 -0.00081331893 -507.92574 0 90900 -507.92574 -507.92574 -9.6676081e-07 -1.2309986e-06 9.3280718e-08 -1.7625645e-06 -507.92574 0 91000 -507.92574 -507.92574 -1.3396487e-07 -7.5122637e-08 3.3762341e-07 -6.6439539e-07 -507.92574 0 91100 -507.92574 -507.92574 -1.0122388e-09 7.2020689e-09 -1.0816416e-08 5.7763124e-10 -507.92574 0 91137 -507.92574 -507.92574 8.7765947e-10 6.0277265e-09 -3.7782877e-09 3.8353963e-10 -507.92574 0 Loop time of 1.62144 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 = -507.925739994 -507.925740402 -507.925740402 Force two-norm initial, final = 0.00540397 5.8285e-12 Force max component initial, final = 0.00448907 4.75997e-12 Final line search alpha, max atom move = 1 4.75997e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4891 | 1.4891 | 1.4891 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032185 | 0.032185 | 0.032185 | 0.0 | 1.98 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.05 Other | | 0.09909 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 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 : 91137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91137 -507.92654 -507.92654 -4.2540587 3.1512435 -5.2542675 -10.659152 -507.92654 0 91200 -507.92654 -507.92654 0.058038706 0.12108952 0.10730596 -0.054279361 -507.92654 0 91300 -507.92654 -507.92654 -0.0063277146 -0.1041848 0.052427041 0.032774612 -507.92654 0 91400 -507.92654 -507.92654 -0.0027616816 0.011175062 -0.002280149 -0.017179958 -507.92654 0 91500 -507.92654 -507.92654 -0.0029043627 -0.0028454084 -0.00314689 -0.0027207898 -507.92654 0 91600 -507.92654 -507.92654 -3.6294662e-06 -2.6078747e-05 2.3980891e-05 -8.7905432e-06 -507.92654 0 91700 -507.92654 -507.92654 -1.9743038e-08 -1.5739786e-09 -2.4037268e-08 -3.3617866e-08 -507.92654 0 91800 -507.92654 -507.92654 4.3028258e-09 8.0829607e-09 2.1684626e-09 2.6570542e-09 -507.92654 0 91831 -507.92654 -507.92654 1.0618068e-08 1.5650372e-09 1.4079586e-08 1.620958e-08 -507.92654 0 Loop time of 1.5315 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.926543388 -507.926544112 -507.926544112 Force two-norm initial, final = 0.0102195 1.7117e-11 Force max component initial, final = 0.00841732 1.28004e-11 Final line search alpha, max atom move = 1 1.28004e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4065 | 1.4065 | 1.4065 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029865 | 0.029865 | 0.029865 | 0.0 | 1.95 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.06 Other | | 0.09408 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37298 ave 37298 max 37298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37298 Ave neighs/atom = 321.534 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 : 91831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91831 -507.92787 -507.92787 -6.2116865 5.3967329 -8.3908494 -15.640943 -507.92787 0 91900 -507.92787 -507.92787 -0.12895569 -0.62105484 0.091924781 0.142263 -507.92787 0 92000 -507.92787 -507.92787 -0.0030943651 0.010246058 -0.024793399 0.0052642459 -507.92787 0 92100 -507.92787 -507.92787 -1.3666843e-05 -2.501082e-05 -4.0648256e-05 2.4658547e-05 -507.92787 0 92200 -507.92787 -507.92787 -6.9988045e-07 -3.5191725e-07 -8.9568862e-09 -1.7387672e-06 -507.92787 0 92300 -507.92787 -507.92787 -1.9085488e-08 -3.1616752e-08 -1.5545107e-08 -1.0094604e-08 -507.92787 0 92400 -507.92787 -507.92787 4.2428338e-09 3.5231208e-09 2.3185484e-09 6.8868323e-09 -507.92787 0 92403 -507.92787 -507.92787 -1.1108458e-09 5.1826056e-10 -2.0800521e-09 -1.770746e-09 -507.92787 0 Loop time of 1.3111 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.927868227 -507.927869506 -507.927869506 Force two-norm initial, final = 0.0152538 3.96339e-12 Force max component initial, final = 0.0123513 1.64256e-12 Final line search alpha, max atom move = 1 1.64256e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2012 | 1.2012 | 1.2012 | 0.0 | 91.62 Neigh | 0.0013492 | 0.0013492 | 0.0013492 | 0.0 | 0.10 Comm | 0.025568 | 0.025568 | 0.025568 | 0.0 | 1.95 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.05 Other | | 0.08208 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92403 -507.92972 -507.92972 -8.2972498 7.3039417 -11.548121 -20.64757 -507.92972 0 92500 -507.92972 -507.92972 -0.55178344 -0.067003646 -0.25159132 -1.3367554 -507.92972 0 92600 -507.92972 -507.92972 -0.064860127 -0.1636561 0.0050607781 -0.035985057 -507.92972 0 92700 -507.92972 -507.92972 -0.20895563 -0.061467643 -0.26608677 -0.29931248 -507.92972 0 92800 -507.92972 -507.92972 0.00077467013 -0.023356841 -0.02089984 0.046580691 -507.92972 0 92900 -507.92972 -507.92972 4.1526154e-06 3.8140706e-06 3.8284235e-06 4.8153521e-06 -507.92972 0 93000 -507.92972 -507.92972 1.5579762e-07 3.1334523e-07 3.3088094e-07 -1.7683331e-07 -507.92972 0 93056 -507.92972 -507.92972 -5.5951182e-09 -2.2122735e-09 -6.8225743e-09 -7.7505069e-09 -507.92972 0 Loop time of 1.45521 on 1 procs for 653 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.92971592 -507.929718001 -507.929718001 Force two-norm initial, final = 0.0202968 1.30517e-11 Force max component initial, final = 0.0163048 6.12035e-12 Final line search alpha, max atom move = 1 6.12035e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.334 | 1.334 | 1.334 | 0.0 | 91.67 Neigh | 0.0019979 | 0.0019979 | 0.0019979 | 0.0 | 0.14 Comm | 0.028344 | 0.028344 | 0.028344 | 0.0 | 1.95 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.05 Other | | 0.09 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93056 -507.93209 -507.93209 -10.598491 8.6984067 -14.7527 -25.74118 -507.93209 0 93100 -507.93209 -507.93209 0.8665178 -0.2602868 1.7663492 1.093491 -507.93209 0 93200 -507.93209 -507.93209 -0.083885484 -0.071921234 -0.18505403 0.0053188064 -507.93209 0 93300 -507.93209 -507.93209 -7.966895e-06 0.00045300162 -0.00046864785 -8.2544588e-06 -507.93209 0 93400 -507.93209 -507.93209 7.6529907e-06 5.2768721e-06 1.069119e-05 6.9909105e-06 -507.93209 0 93500 -507.93209 -507.93209 -3.8163241e-07 -9.6245776e-07 -5.9624149e-08 -1.2281532e-07 -507.93209 0 93552 -507.93209 -507.93209 -6.1304491e-08 -6.7339888e-08 -4.0069717e-08 -7.6503869e-08 -507.93209 0 Loop time of 1.10712 on 1 procs for 496 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.932088596 -507.932091738 -507.932091738 Force two-norm initial, final = 0.0253252 8.70004e-11 Force max component initial, final = 0.0203269 6.04124e-11 Final line search alpha, max atom move = 1 6.04124e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0105 | 1.0105 | 1.0105 | 0.0 | 91.27 Neigh | 0.005549 | 0.005549 | 0.005549 | 0.0 | 0.50 Comm | 0.021587 | 0.021587 | 0.021587 | 0.0 | 1.95 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.05 Other | | 0.0688 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 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 : 93552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93552 -507.93499 -507.93499 -13.227046 9.3711839 -18.053799 -30.998523 -507.93499 0 93600 -507.93499 -507.93499 -2.6798355 -2.7922433 -1.5217241 -3.725539 -507.93499 0 93700 -507.93499 -507.93499 0.29693357 0.1230255 0.085825421 0.68194979 -507.93499 0 93800 -507.93499 -507.93499 0.0014509428 -0.045350278 0.065003704 -0.015300598 -507.93499 0 93900 -507.93499 -507.93499 -0.00095945596 0.0087914394 -0.0054339503 -0.006235857 -507.93499 0 94000 -507.93499 -507.93499 -3.3876354e-07 4.9292181e-06 -6.3608189e-06 4.1531026e-07 -507.93499 0 94100 -507.93499 -507.93499 4.928455e-10 2.1338158e-09 -6.402505e-10 -1.5028835e-11 -507.93499 0 94103 -507.93499 -507.93499 -6.1750127e-09 -1.5496746e-08 1.0582804e-08 -1.3611096e-08 -507.93499 0 Loop time of 1.28519 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.934989312 -507.9349938 -507.9349938 Force two-norm initial, final = 0.0303716 1.84094e-11 Force max component initial, final = 0.0244782 1.22369e-11 Final line search alpha, max atom move = 1 1.22369e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1742 | 1.1742 | 1.1742 | 0.0 | 91.36 Neigh | 0.0034111 | 0.0034111 | 0.0034111 | 0.0 | 0.27 Comm | 0.025265 | 0.025265 | 0.025265 | 0.0 | 1.97 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.05 Other | | 0.08155 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 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 : 94103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94103 -507.93842 -507.93842 -16.307395 9.0844543 -21.528497 -36.478141 -507.93842 0 94200 -507.93843 -507.93843 -0.46182073 -1.2531361 0.049385982 -0.18171204 -507.93843 0 94300 -507.93843 -507.93843 -0.095583167 -0.13680931 -0.0059249646 -0.14401523 -507.93843 0 94400 -507.93843 -507.93843 -0.021266613 -0.018190006 -0.030163674 -0.015446159 -507.93843 0 94500 -507.93843 -507.93843 -1.3160938e-05 -0.0001345583 5.3621772e-05 4.1453715e-05 -507.93843 0 94600 -507.93843 -507.93843 -9.2640286e-06 -8.764023e-06 -1.1043226e-05 -7.9848373e-06 -507.93843 0 94700 -507.93843 -507.93843 -4.0735399e-08 -4.6379154e-08 -6.6425392e-08 -9.4016526e-09 -507.93843 0 94757 -507.93843 -507.93843 -4.831156e-09 1.1751062e-09 -8.5651226e-09 -7.1034517e-09 -507.93843 0 Loop time of 1.4108 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.938422599 -507.938428759 -507.938428759 Force two-norm initial, final = 0.035501 8.96099e-12 Force max component initial, final = 0.0288048 6.76334e-12 Final line search alpha, max atom move = 1 6.76334e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.289 | 1.289 | 1.289 | 0.0 | 91.36 Neigh | 0.0083706 | 0.0083706 | 0.0083706 | 0.0 | 0.59 Comm | 0.027685 | 0.027685 | 0.027685 | 0.0 | 1.96 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.05 Other | | 0.08491 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94757 -507.94239 -507.94239 -19.895455 7.691696 -25.183794 -42.194266 -507.94239 0 94800 -507.9424 -507.9424 -0.76869943 -0.52692083 -0.030474365 -1.7487031 -507.9424 0 94900 -507.9424 -507.9424 -1.2366011 -1.4612061 -1.1869325 -1.0616647 -507.9424 0 95000 -507.9424 -507.9424 -0.35123961 -0.58704376 -0.41063645 -0.056038626 -507.9424 0 95100 -507.9424 -507.9424 -0.15120398 -0.23159923 -0.20567152 -0.01634119 -507.9424 0 95200 -507.9424 -507.9424 0.00026227134 0.00079781909 0.00085545749 -0.00086646257 -507.9424 0 95300 -507.9424 -507.9424 1.5803977e-06 3.1585952e-06 4.3211787e-06 -2.7385809e-06 -507.9424 0 95400 -507.9424 -507.9424 -3.9383317e-08 -7.6524677e-08 -3.7722491e-08 -3.9027824e-09 -507.9424 0 95500 -507.9424 -507.9424 1.1710091e-08 1.589609e-08 2.4401421e-08 -5.1672392e-09 -507.9424 0 95540 -507.9424 -507.9424 6.2145413e-09 -3.3557155e-09 5.338489e-09 1.666085e-08 -507.9424 0 Loop time of 1.77025 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 = -507.942394954 -507.942403148 -507.942403148 Force two-norm initial, final = 0.0407802 1.47332e-11 Force max component initial, final = 0.033318 1.31559e-11 Final line search alpha, max atom move = 1 1.31559e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6195 | 1.6195 | 1.6195 | 0.0 | 91.49 Neigh | 0.0056975 | 0.0056975 | 0.0056975 | 0.0 | 0.32 Comm | 0.034781 | 0.034781 | 0.034781 | 0.0 | 1.96 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.05 Other | | 0.1091 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 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 : 95540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95540 -507.94692 -507.94692 -24.046962 5.0438019 -29.021554 -48.163134 -507.94692 0 95600 -507.94693 -507.94693 0.58476515 -2.6721532 1.1245049 3.3019438 -507.94693 0 95700 -507.94693 -507.94693 0.41348776 0.46881704 -0.87633799 1.6479842 -507.94693 0 95800 -507.94693 -507.94693 0.52504313 0.72879421 1.0262221 -0.17988688 -507.94693 0 95900 -507.94693 -507.94693 -0.013836623 -0.051877456 -0.063981986 0.074349573 -507.94693 0 96000 -507.94693 -507.94693 -0.0040684315 -0.022640746 0.011544001 -0.00110855 -507.94693 0 96100 -507.94693 -507.94693 -7.3339772e-05 -0.00087937399 5.584108e-05 0.00060351359 -507.94693 0 96200 -507.94693 -507.94693 -1.4650814e-06 2.0971226e-07 7.3866042e-06 -1.1991561e-05 -507.94693 0 96300 -507.94693 -507.94693 -3.7208798e-07 -4.6799821e-07 -4.9450065e-07 -1.5376507e-07 -507.94693 0 96323 -507.94693 -507.94693 -3.3314141e-08 7.4796817e-08 -1.8638296e-09 -1.7287541e-07 -507.94693 0 Loop time of 1.72265 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.946915212 -507.946925851 -507.946925851 Force two-norm initial, final = 0.0463102 1.51724e-10 Force max component initial, final = 0.0380305 1.36505e-10 Final line search alpha, max atom move = 1 1.36505e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5758 | 1.5758 | 1.5758 | 0.0 | 91.47 Neigh | 0.0067487 | 0.0067487 | 0.0067487 | 0.0 | 0.39 Comm | 0.033657 | 0.033657 | 0.033657 | 0.0 | 1.95 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.05 Other | | 0.1054 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96323 -507.952 -507.952 -28.831797 0.99560031 -33.089456 -54.401535 -507.952 0 96400 -507.95201 -507.95201 2.0173787 -0.43480971 6.149072 0.33787391 -507.95201 0 96500 -507.95201 -507.95201 0.13135425 0.62444355 0.44885922 -0.67924004 -507.95201 0 96600 -507.95201 -507.95201 0.1088352 0.058688185 0.4085748 -0.14075739 -507.95201 0 96700 -507.95201 -507.95201 -0.023672105 -0.052457885 -0.027832562 0.0092741321 -507.95201 0 96800 -507.95201 -507.95201 -1.6069969e-06 -6.1140614e-05 3.9073528e-05 1.7246095e-05 -507.95201 0 96900 -507.95201 -507.95201 -2.5944525e-08 6.193112e-09 -5.4086472e-08 -2.9940215e-08 -507.95201 0 96965 -507.95201 -507.95201 5.6495476e-08 4.2612409e-08 8.131774e-08 4.5556279e-08 -507.95201 0 Loop time of 1.4498 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.951995081 -507.952008628 -507.952008628 Force two-norm initial, final = 0.0522449 8.46415e-11 Force max component initial, final = 0.0429555 6.42073e-11 Final line search alpha, max atom move = 1 6.42073e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3233 | 1.3233 | 1.3233 | 0.0 | 91.27 Neigh | 0.0074692 | 0.0074692 | 0.0074692 | 0.0 | 0.52 Comm | 0.028786 | 0.028786 | 0.028786 | 0.0 | 1.99 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.06 Other | | 0.08933 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37326 ave 37326 max 37326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37326 Ave neighs/atom = 321.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96965 -507.95765 -507.95765 -33.865626 -3.6066055 -37.313364 -60.676907 -507.95765 0 97000 -507.95766 -507.95766 -1.0753504 -1.5701596 -3.5905716 1.9346799 -507.95766 0 97100 -507.95766 -507.95766 0.68470207 -0.9233045 0.55122525 2.4261854 -507.95766 0 97200 -507.95767 -507.95767 -1.0110742 -1.0028098 -1.4495761 -0.58083662 -507.95767 0 97300 -507.95767 -507.95767 0.049208246 0.38505676 0.070752458 -0.30818448 -507.95767 0 97400 -507.95767 -507.95767 -0.00084000182 -0.0015081627 -0.0018336898 0.00082184698 -507.95767 0 97500 -507.95767 -507.95767 -1.4359096e-05 8.8493233e-05 -7.8291138e-05 -5.3279382e-05 -507.95767 0 97600 -507.95767 -507.95767 -1.2242825e-08 3.2025456e-08 -1.3355258e-08 -5.5398673e-08 -507.95767 0 97700 -507.95767 -507.95767 -5.5629212e-09 -1.6651649e-08 -2.5188366e-09 2.4817223e-09 -507.95767 0 97746 -507.95767 -507.95767 -5.2920699e-10 6.2755519e-10 -7.1860265e-10 -1.4965735e-09 -507.95767 0 Loop time of 1.77252 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.957648413 -507.957665223 -507.957665223 Force two-norm initial, final = 0.0584964 1.95909e-12 Force max component initial, final = 0.0479093 1.18166e-12 Final line search alpha, max atom move = 1 1.18166e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6192 | 1.6192 | 1.6192 | 0.0 | 91.35 Neigh | 0.0077884 | 0.0077884 | 0.0077884 | 0.0 | 0.44 Comm | 0.034916 | 0.034916 | 0.034916 | 0.0 | 1.97 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.05 Other | | 0.1095 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97746 -507.96389 -507.96389 -38.88843 -8.2225978 -41.615106 -66.827586 -507.96389 0 97800 -507.96391 -507.96391 -10.449693 -3.912595 -16.976355 -10.460129 -507.96391 0 97900 -507.96391 -507.96391 0.014835276 0.037186166 -0.035218446 0.042538108 -507.96391 0 98000 -507.96391 -507.96391 0.0076822819 0.0036287985 0.0081624744 0.011255573 -507.96391 0 98100 -507.96391 -507.96391 1.3553735e-07 5.6330158e-06 -5.1809768e-06 -4.5426964e-08 -507.96391 0 98200 -507.96391 -507.96391 3.4489926e-09 -5.0956625e-09 3.8266974e-09 1.1615943e-08 -507.96391 0 98300 -507.96391 -507.96391 -8.5643705e-09 -7.1149205e-09 -1.1830203e-08 -6.7479881e-09 -507.96391 0 98333 -507.96391 -507.96391 8.4173505e-10 2.1439166e-09 1.7419384e-09 -1.3606499e-09 -507.96391 0 Loop time of 1.34855 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.963888292 -507.96390861 -507.96390861 Force two-norm initial, final = 0.064881 3.47942e-12 Force max component initial, final = 0.0527642 1.69269e-12 Final line search alpha, max atom move = 1 1.69269e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2271 | 1.2271 | 1.2271 | 0.0 | 90.99 Neigh | 0.010512 | 0.010512 | 0.010512 | 0.0 | 0.78 Comm | 0.026847 | 0.026847 | 0.026847 | 0.0 | 1.99 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.05 Other | | 0.08326 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 98333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98333 -507.97073 -507.97073 -43.932386 -12.96543 -45.976934 -72.854795 -507.97073 0 98400 -507.97075 -507.97075 1.2684806 -4.039301 2.6080989 5.2366439 -507.97075 0 98500 -507.97075 -507.97075 -0.0463539 -0.51846385 1.5934837 -1.2140816 -507.97075 0 98600 -507.97075 -507.97075 -0.21426235 -0.66444635 -0.23000644 0.25166572 -507.97075 0 98700 -507.97075 -507.97075 0.016342226 0.019414506 0.025148226 0.0044639461 -507.97075 0 98800 -507.97075 -507.97075 -3.192617e-05 -9.7096235e-05 8.8371794e-05 -8.7054067e-05 -507.97075 0 98900 -507.97075 -507.97075 -6.5701903e-07 -1.0983457e-06 -1.8734835e-07 -6.8536301e-07 -507.97075 0 99000 -507.97075 -507.97075 -8.2002713e-09 7.1308934e-09 -1.660149e-08 -1.5130217e-08 -507.97075 0 99100 -507.97075 -507.97075 2.4516957e-09 4.6208276e-09 1.8081126e-09 9.2614693e-10 -507.97075 0 99101 -507.97075 -507.97075 -1.9399338e-09 3.9644169e-09 -1.0329674e-09 -8.751251e-09 -507.97075 0 Loop time of 1.76275 on 1 procs for 768 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.970726539 -507.970750593 -507.970750593 Force two-norm initial, final = 0.0713584 7.77363e-12 Force max component initial, final = 0.0575211 6.9093e-12 Final line search alpha, max atom move = 1 6.9093e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.607 | 1.607 | 1.607 | 0.0 | 91.17 Neigh | 0.0098276 | 0.0098276 | 0.0098276 | 0.0 | 0.56 Comm | 0.034716 | 0.034716 | 0.034716 | 0.0 | 1.97 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.05 Other | | 0.11 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 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 : 99101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99101 -507.97817 -507.97817 -48.753233 -17.328382 -50.327161 -78.604156 -507.97817 0 99200 -507.9782 -507.9782 0.5666728 0.147582 0.83967164 0.71276477 -507.9782 0 99300 -507.9782 -507.9782 -0.29686896 -0.31255203 -0.20302706 -0.37502781 -507.9782 0 99400 -507.9782 -507.9782 -0.19807149 -0.063080558 -0.2740042 -0.25712971 -507.9782 0 99500 -507.9782 -507.9782 0.00029151614 0.00024271811 0.00029942017 0.00033241013 -507.9782 0 99600 -507.9782 -507.9782 2.7021974e-07 2.3799064e-07 2.8645982e-07 2.8620875e-07 -507.9782 0 99700 -507.9782 -507.9782 4.432022e-08 -5.886858e-08 2.0892476e-08 1.7093676e-07 -507.9782 0 99793 -507.9782 -507.9782 -1.547501e-09 -2.5492248e-09 -1.9389024e-09 -1.5437592e-10 -507.9782 0 Loop time of 1.58263 on 1 procs for 692 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.978173498 -507.978201402 -507.978201402 Force two-norm initial, final = 0.0777008 3.30577e-12 Force max component initial, final = 0.062058 2.01254e-12 Final line search alpha, max atom move = 1 2.01254e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4439 | 1.4439 | 1.4439 | 0.0 | 91.24 Neigh | 0.0080113 | 0.0080113 | 0.0080113 | 0.0 | 0.51 Comm | 0.031353 | 0.031353 | 0.031353 | 0.0 | 1.98 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.05 Other | | 0.0984 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99793 -507.98624 -507.98624 -52.914001 -20.378297 -54.555203 -83.808504 -507.98624 0 99800 -507.98626 -507.98626 -2.5837967 -5.4460913 -5.5133378 3.208039 -507.98626 0 99900 -507.98627 -507.98627 -0.083196251 0.082672511 -0.15289334 -0.17936793 -507.98627 0 100000 -507.98627 -507.98627 0.00364672 0.0024709156 0.00093208449 0.00753716 -507.98627 0 100100 -507.98627 -507.98627 -0.00085192019 -0.0017737755 -0.0043128464 0.0035308614 -507.98627 0 100200 -507.98627 -507.98627 -6.609131e-07 2.461366e-05 2.1821138e-05 -4.8417537e-05 -507.98627 0 100300 -507.98627 -507.98627 -1.5582123e-07 -2.4399368e-07 -2.1515197e-07 -8.3180291e-09 -507.98627 0 100400 -507.98627 -507.98627 -9.2760423e-09 -3.1325522e-08 5.3852214e-10 2.9588734e-09 -507.98627 0 100470 -507.98627 -507.98627 -1.4108228e-09 -1.698704e-09 -1.3397955e-09 -1.1939688e-09 -507.98627 0 Loop time of 1.54121 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.986235081 -507.986266719 -507.986266719 Force two-norm initial, final = 0.083489 2.27278e-12 Force max component initial, final = 0.0661641 1.34102e-12 Final line search alpha, max atom move = 1 1.34102e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4008 | 1.4008 | 1.4008 | 0.0 | 90.89 Neigh | 0.013158 | 0.013158 | 0.013158 | 0.0 | 0.85 Comm | 0.030929 | 0.030929 | 0.030929 | 0.0 | 2.01 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.05 Other | | 0.09535 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100470 -507.99491 -507.99491 -56.401675 -22.133013 -58.636437 -88.435575 -507.99491 0 100500 -507.99494 -507.99494 -22.923692 -40.778634 -29.610358 1.6179155 -507.99494 0 100600 -507.99495 -507.99495 -0.012715505 0.12250332 -0.20525248 0.044602643 -507.99495 0 100700 -507.99495 -507.99495 -0.0063132031 0.27756441 -0.16487403 -0.13162999 -507.99495 0 100800 -507.99495 -507.99495 0.0016282282 0.0060270729 0.0067298269 -0.0078722152 -507.99495 0 100900 -507.99495 -507.99495 -3.3300734e-05 -2.7909308e-05 -3.8480868e-05 -3.3512027e-05 -507.99495 0 100984 -507.99495 -507.99495 -3.0758602e-09 2.3670795e-08 -4.4166875e-09 -2.8481688e-08 -507.99495 0 Loop time of 1.1305 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.994911084 -507.99494624 -507.99494624 Force two-norm initial, final = 0.0886408 3.45408e-11 Force max component initial, final = 0.0698139 2.2484e-11 Final line search alpha, max atom move = 1 2.2484e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0292 | 1.0292 | 1.0292 | 0.0 | 91.04 Neigh | 0.0092416 | 0.0092416 | 0.0092416 | 0.0 | 0.82 Comm | 0.022394 | 0.022394 | 0.022394 | 0.0 | 1.98 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.05 Other | | 0.06893 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100984 -508.0042 -508.0042 -59.165935 -22.592449 -62.556535 -92.348823 -508.0042 0 101000 -508.00423 -508.00423 3.2012722 3.1889803 3.3402531 3.0745834 -508.00423 0 101100 -508.00423 -508.00423 0.063562639 0.22955412 0.039596009 -0.078462216 -508.00423 0 101200 -508.00423 -508.00423 -0.00034714936 0.00025346221 -0.00042854406 -0.00086636625 -508.00423 0 101300 -508.00423 -508.00423 -0.00019605676 -0.00021138819 -8.4356939e-05 -0.00029242515 -508.00423 0 101400 -508.00423 -508.00423 -2.1804604e-07 -1.2821767e-07 -1.9976848e-07 -3.2615197e-07 -508.00423 0 101499 -508.00423 -508.00423 -1.3775049e-08 -1.4277413e-08 -8.7713395e-09 -1.8276394e-08 -508.00423 0 Loop time of 1.1372 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.004195194 -508.004233414 -508.004233414 Force two-norm initial, final = 0.0930448 2.15662e-11 Force max component initial, final = 0.0728997 1.44271e-11 Final line search alpha, max atom move = 1 1.44271e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.035 | 1.035 | 1.035 | 0.0 | 91.01 Neigh | 0.0098732 | 0.0098732 | 0.0098732 | 0.0 | 0.87 Comm | 0.022679 | 0.022679 | 0.022679 | 0.0 | 1.99 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.05 Other | | 0.06899 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101499 -508.01407 -508.01407 -60.483457 -20.849601 -66.302555 -94.298215 -508.01407 0 101500 -508.01407 -508.01407 11.808652 32.520205 7.6507589 -4.7450061 -508.01407 0 101600 -508.01411 -508.01411 -0.62301284 -2.0588791 0.50180261 -0.31196204 -508.01411 0 101700 -508.01411 -508.01411 -0.026121224 0.082603868 0.0070965719 -0.16806411 -508.01411 0 101800 -508.01411 -508.01411 -0.00046307974 0.0096495763 -0.014599925 0.0035611091 -508.01411 0 101900 -508.01411 -508.01411 -0.00032387317 0.0048966719 0.0037089664 -0.0095772578 -508.01411 0 102000 -508.01411 -508.01411 9.01532e-07 3.41651e-07 9.187465e-07 1.4441985e-06 -508.01411 0 102090 -508.01411 -508.01411 5.0460468e-10 -7.3592775e-10 2.0023617e-09 2.4738007e-10 -508.01411 0 Loop time of 1.32703 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.014070842 -508.014110405 -508.014110405 Force two-norm initial, final = 0.0957296 3.81848e-12 Force max component initial, final = 0.0744349 1.58052e-12 Final line search alpha, max atom move = 1 1.58052e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2076 | 1.2076 | 1.2076 | 0.0 | 91.00 Neigh | 0.010468 | 0.010468 | 0.010468 | 0.0 | 0.79 Comm | 0.026349 | 0.026349 | 0.026349 | 0.0 | 1.99 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.05 Other | | 0.0818 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102090 -508.0245 -508.0245 -60.331184 -16.987987 -69.860883 -94.144682 -508.0245 0 102100 -508.02453 -508.02453 -7.7419869 4.5370426 -19.470169 -8.2928344 -508.02453 0 102200 -508.02454 -508.02454 -0.26160822 0.11278147 -0.210873 -0.68673313 -508.02454 0 102300 -508.02454 -508.02454 0.077246134 0.14442179 0.047078509 0.040238106 -508.02454 0 102400 -508.02454 -508.02454 0.1134084 0.074301884 0.023822351 0.24210097 -508.02454 0 102500 -508.02454 -508.02454 -0.00091813342 0.016619155 -0.016027832 -0.003345724 -508.02454 0 102600 -508.02454 -508.02454 -6.2715046e-05 -3.3160749e-05 -8.2702897e-05 -7.2281492e-05 -508.02454 0 102700 -508.02454 -508.02454 -5.9899186e-09 -6.6783211e-09 -9.2935123e-09 -1.9979225e-09 -508.02454 0 102780 -508.02454 -508.02454 1.22992e-09 -7.5852745e-11 -1.5202737e-09 5.2858865e-09 -508.02454 0 Loop time of 1.55791 on 1 procs for 690 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.024503746 -508.024542929 -508.024542929 Force two-norm initial, final = 0.0967338 6.09649e-12 Force max component initial, final = 0.0743101 4.17218e-12 Final line search alpha, max atom move = 1 4.17218e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.42 | 1.42 | 1.42 | 0.0 | 91.15 Neigh | 0.010019 | 0.010019 | 0.010019 | 0.0 | 0.64 Comm | 0.030827 | 0.030827 | 0.030827 | 0.0 | 1.98 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.05 Other | | 0.09606 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102780 -508.03545 -508.03545 -59.124268 -11.678167 -73.219852 -92.474783 -508.03545 0 102800 -508.03548 -508.03548 -3.5564889 -2.1222285 -2.475583 -6.0716552 -508.03548 0 102900 -508.03548 -508.03548 -0.50066493 0.24974742 -1.0698151 -0.68192708 -508.03548 0 103000 -508.03548 -508.03548 -0.014346679 -0.017173531 -0.014401864 -0.011464643 -508.03548 0 103100 -508.03548 -508.03548 -2.0171381e-05 -2.6102244e-05 -2.3397649e-05 -1.101425e-05 -508.03548 0 103200 -508.03548 -508.03548 1.1580439e-08 2.557802e-09 1.679116e-08 1.5392353e-08 -508.03548 0 103300 -508.03548 -508.03548 -6.304334e-08 -5.1413053e-09 -1.0981384e-07 -7.4174877e-08 -508.03548 0 103400 -508.03548 -508.03548 6.4890825e-10 5.3655282e-09 -5.0505867e-09 1.6317832e-09 -508.03548 0 103431 -508.03548 -508.03548 1.7463879e-09 -7.6672641e-09 3.8876758e-09 9.0187518e-09 -508.03548 0 Loop time of 1.51169 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.035446234 -508.035484052 -508.035484052 Force two-norm initial, final = 0.096706 9.88309e-12 Force max component initial, final = 0.0729884 7.11821e-12 Final line search alpha, max atom move = 1 7.11821e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.367 | 1.367 | 1.367 | 0.0 | 90.43 Neigh | 0.019489 | 0.019489 | 0.019489 | 0.0 | 1.29 Comm | 0.030356 | 0.030356 | 0.030356 | 0.0 | 2.01 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.05 Other | | 0.0939 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 103431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103431 -508.04684 -508.04684 -56.686727 -4.7635912 -76.37154 -88.92505 -508.04684 0 103500 -508.04688 -508.04688 2.9460265 3.5765408 3.7668481 1.4946905 -508.04688 0 103600 -508.04688 -508.04688 -1.3067946 -1.7343701 -1.9355027 -0.25051088 -508.04688 0 103700 -508.04688 -508.04688 0.36275896 0.38091609 0.25620922 0.45115157 -508.04688 0 103800 -508.04688 -508.04688 0.041782168 0.2342294 -0.34615291 0.23727002 -508.04688 0 103900 -508.04688 -508.04688 0.00032669621 0.00019667108 0.00045005165 0.00033336589 -508.04688 0 104000 -508.04688 -508.04688 1.1426365e-06 -2.2892379e-06 7.0432792e-06 -1.3261318e-06 -508.04688 0 104100 -508.04688 -508.04688 -3.5270659e-08 -9.5658798e-08 -1.2932595e-08 2.7794147e-09 -508.04688 0 104200 -508.04688 -508.04688 -1.1114771e-09 -3.8001191e-09 -9.2863647e-11 5.5855154e-10 -508.04688 0 104224 -508.04688 -508.04688 -5.3945818e-09 -3.2515652e-08 9.8109779e-09 6.5209282e-09 -508.04688 0 Loop time of 1.79634 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.046840814 -508.046875989 -508.046875989 Force two-norm initial, final = 0.0955924 2.82746e-11 Force max component initial, final = 0.0701834 2.56615e-11 Final line search alpha, max atom move = 1 2.56615e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6325 | 1.6325 | 1.6325 | 0.0 | 90.88 Neigh | 0.015073 | 0.015073 | 0.015073 | 0.0 | 0.84 Comm | 0.036466 | 0.036466 | 0.036466 | 0.0 | 2.03 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.06 Other | | 0.1111 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104224 -508.05862 -508.05862 -52.821334 3.9262128 -79.307862 -83.082353 -508.05862 0 104300 -508.05865 -508.05865 1.4617966 1.4906699 3.984251 -1.089531 -508.05865 0 104400 -508.05865 -508.05865 0.70480611 -1.2440173 1.1541287 2.2043069 -508.05865 0 104500 -508.05865 -508.05865 0.39398337 0.45740652 1.0645472 -0.34000357 -508.05865 0 104600 -508.05865 -508.05865 -0.0057924768 -0.0099374725 0.0029444193 -0.010384377 -508.05865 0 104700 -508.05865 -508.05865 -3.1400874e-05 -4.2176664e-05 -7.4546477e-05 2.2520519e-05 -508.05865 0 104800 -508.05865 -508.05865 -3.7748039e-06 -6.2336578e-06 -8.1205593e-06 3.0298054e-06 -508.05865 0 104900 -508.05865 -508.05865 -6.6087038e-07 -1.7968129e-06 -6.6845527e-07 4.8265701e-07 -508.05865 0 104979 -508.05865 -508.05865 -1.5239337e-09 3.7579353e-09 9.4777649e-11 -8.4245142e-09 -508.05865 0 Loop time of 1.68634 on 1 procs for 755 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.058615207 -508.058646197 -508.058646197 Force two-norm initial, final = 0.0934379 7.7338e-12 Force max component initial, final = 0.0655691 6.6486e-12 Final line search alpha, max atom move = 1 6.6486e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5358 | 1.5358 | 1.5358 | 0.0 | 91.07 Neigh | 0.01231 | 0.01231 | 0.01231 | 0.0 | 0.73 Comm | 0.033461 | 0.033461 | 0.033461 | 0.0 | 1.98 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.05 Other | | 0.1037 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104979 -508.07068 -508.07068 -48.093774 13.527347 -82.021052 -75.787618 -508.07068 0 105000 -508.07071 -508.07071 4.4891287 20.293234 -10.746003 3.9201547 -508.07071 0 105100 -508.07071 -508.07071 0.47616957 1.3711338 -1.7697426 1.8271175 -508.07071 0 105200 -508.07071 -508.07071 0.11226831 -0.91770744 0.90903048 0.3454819 -508.07071 0 105300 -508.07071 -508.07071 0.24224266 -0.017183853 0.56674393 0.17716791 -508.07071 0 105400 -508.07071 -508.07071 0.00025580254 0.00955959 -0.0031023535 -0.0056898289 -508.07071 0 105500 -508.07071 -508.07071 -6.3850065e-06 -6.3097368e-06 -2.3527121e-05 1.0681839e-05 -508.07071 0 105600 -508.07071 -508.07071 2.8528301e-09 1.0545726e-07 6.8130295e-07 -7.7820173e-07 -508.07071 0 105700 -508.07071 -508.07071 1.3959611e-09 -3.0705282e-09 9.6823549e-09 -2.4239435e-09 -508.07071 0 105800 -508.07071 -508.07071 -1.0763408e-08 -8.7509221e-09 -1.1432701e-08 -1.2106602e-08 -508.07071 0 105807 -508.07071 -508.07071 -2.5164867e-09 -1.1300136e-09 -2.4811456e-09 -3.938301e-09 -508.07071 0 Loop time of 1.84973 on 1 procs for 828 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.070684923 -508.070711114 -508.070711114 Force two-norm initial, final = 0.0911686 4.71557e-12 Force max component initial, final = 0.0647289 3.10797e-12 Final line search alpha, max atom move = 1 3.10797e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6853 | 1.6853 | 1.6853 | 0.0 | 91.11 Neigh | 0.012396 | 0.012396 | 0.012396 | 0.0 | 0.67 Comm | 0.036773 | 0.036773 | 0.036773 | 0.0 | 1.99 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.05 Other | | 0.114 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 105807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105807 -508.08296 -508.08296 -42.981307 23.33173 -84.506729 -67.768921 -508.08296 0 105900 -508.08298 -508.08298 3.249292 1.3300225 3.9306998 4.4871538 -508.08298 0 106000 -508.08298 -508.08298 0.078523309 0.30288888 0.93755147 -1.0048704 -508.08298 0 106100 -508.08298 -508.08298 -0.39733655 -0.45280143 -0.534034 -0.20517421 -508.08298 0 106200 -508.08298 -508.08298 0.060792358 0.069530682 0.013673971 0.099172422 -508.08298 0 106300 -508.08298 -508.08298 9.8540276e-05 7.6068434e-05 0.00014092443 7.8627965e-05 -508.08298 0 106400 -508.08298 -508.08298 4.3647064e-08 2.7142017e-07 2.7079271e-07 -4.1127168e-07 -508.08298 0 106441 -508.08298 -508.08298 -5.8058831e-09 -1.519596e-08 4.1127153e-10 -2.6329613e-09 -508.08298 0 Loop time of 1.43611 on 1 procs for 634 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.082960817 -508.08298233 -508.08298233 Force two-norm initial, final = 0.0894539 2.38965e-11 Force max component initial, final = 0.0666881 1.19912e-11 Final line search alpha, max atom move = 1 1.19912e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3096 | 1.3096 | 1.3096 | 0.0 | 91.19 Neigh | 0.0068023 | 0.0068023 | 0.0068023 | 0.0 | 0.47 Comm | 0.028321 | 0.028321 | 0.028321 | 0.0 | 1.97 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.05 Other | | 0.0905 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 106441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106441 -508.09535 -508.09535 -37.834187 32.835088 -86.763791 -59.573858 -508.09535 0 106500 -508.09537 -508.09537 -3.1858551 -4.8579599 0.59397289 -5.2935784 -508.09537 0 106600 -508.09537 -508.09537 0.028778523 0.21049074 0.11329758 -0.23745274 -508.09537 0 106700 -508.09537 -508.09537 0.021446923 0.27654348 -0.13029093 -0.081911777 -508.09537 0 106800 -508.09537 -508.09537 -0.019496529 -0.01796701 -0.019562299 -0.020960279 -508.09537 0 106900 -508.09537 -508.09537 -5.5771539e-06 -4.8232615e-06 -6.4699396e-06 -5.4382607e-06 -508.09537 0 107000 -508.09537 -508.09537 2.0238711e-08 3.211476e-08 4.674132e-09 2.3927242e-08 -508.09537 0 107100 -508.09537 -508.09537 2.2910585e-09 7.7376157e-09 3.29722e-09 -4.1616602e-09 -508.09537 0 107182 -508.09537 -508.09537 -3.8792048e-10 2.1755674e-09 -4.0465036e-09 7.0717482e-10 -508.09537 0 Loop time of 1.72664 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.095353766 -508.095371151 -508.095371151 Force two-norm initial, final = 0.0886301 4.52252e-12 Force max component initial, final = 0.068467 3.19319e-12 Final line search alpha, max atom move = 1 3.19319e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5754 | 1.5754 | 1.5754 | 0.0 | 91.24 Neigh | 0.0077119 | 0.0077119 | 0.0077119 | 0.0 | 0.45 Comm | 0.034096 | 0.034096 | 0.034096 | 0.0 | 1.97 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.05 Other | | 0.1083 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37366 ave 37366 max 37366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37366 Ave neighs/atom = 322.121 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 : 107182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107182 -508.10778 -508.10778 -32.894041 41.702942 -88.792965 -51.592099 -508.10778 0 107200 -508.10779 -508.10779 -1.3605271 6.2688286 11.351881 -21.70229 -508.10779 0 107300 -508.10779 -508.10779 0.012653597 0.13852318 -0.12223675 0.021674357 -508.10779 0 107400 -508.10779 -508.10779 -0.082006752 -0.23422577 -0.10331274 0.091518247 -508.10779 0 107500 -508.10779 -508.10779 -0.010448021 -0.017970093 -0.0010973048 -0.012276666 -508.10779 0 107600 -508.10779 -508.10779 2.7506438e-07 -5.2174486e-05 4.4644392e-05 8.3552879e-06 -508.10779 0 107700 -508.10779 -508.10779 2.1977569e-08 2.4111207e-08 2.7467304e-08 1.4354197e-08 -508.10779 0 107797 -508.10779 -508.10779 -1.1815352e-08 -4.7969068e-09 -5.6973366e-09 -2.4951812e-08 -508.10779 0 Loop time of 1.38671 on 1 procs for 615 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.107777701 -508.107791688 -508.107791688 Force two-norm initial, final = 0.0887457 2.15413e-11 Force max component initial, final = 0.0700663 1.96893e-11 Final line search alpha, max atom move = 1 1.96893e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2624 | 1.2624 | 1.2624 | 0.0 | 91.03 Neigh | 0.010363 | 0.010363 | 0.010363 | 0.0 | 0.75 Comm | 0.027573 | 0.027573 | 0.027573 | 0.0 | 1.99 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.05 Other | | 0.08554 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37358 ave 37358 max 37358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37358 Ave neighs/atom = 322.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107797 -508.12015 -508.12015 -28.315739 49.734217 -90.595732 -44.085702 -508.12015 0 107800 -508.12015 -508.12015 9.6638189 -10.006247 33.509194 5.4885103 -508.12015 0 107900 -508.12016 -508.12016 -0.034632113 0.1612788 0.079004555 -0.3441797 -508.12016 0 108000 -508.12016 -508.12016 -0.047949519 -0.014827083 -0.0030356554 -0.12598582 -508.12016 0 108100 -508.12016 -508.12016 -0.044640672 -0.033366514 -0.036697883 -0.06385762 -508.12016 0 108173 -508.12016 -508.12016 0.0005378254 0.00053659033 0.0005886327 0.00048825317 -508.12016 0 Loop time of 0.839058 on 1 procs for 376 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.120151433 -508.120162767 -508.120162767 Force two-norm initial, final = 0.0896529 9.86477e-07 Force max component initial, final = 0.0714872 4.64485e-07 Final line search alpha, max atom move = 1 4.64485e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76711 | 0.76711 | 0.76711 | 0.0 | 91.43 Neigh | 0.0033412 | 0.0033412 | 0.0033412 | 0.0 | 0.40 Comm | 0.016454 | 0.016454 | 0.016454 | 0.0 | 1.96 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.05 Other | | 0.05162 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37342 ave 37342 max 37342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37342 Ave neighs/atom = 321.914 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108173 -508.1324 -508.1324 -24.186172 56.828493 -92.172176 -37.214833 -508.1324 0 108200 -508.13241 -508.13241 0.07496572 0.14619276 -0.160192 0.2388964 -508.13241 0 108300 -508.13241 -508.13241 -0.016773311 0.0065743087 -0.0012574396 -0.055636802 -508.13241 0 108400 -508.13241 -508.13241 -0.054795041 -0.059496614 -0.055012286 -0.049876224 -508.13241 0 108500 -508.13241 -508.13241 -0.016630002 -0.063663605 -0.014216054 0.027989654 -508.13241 0 108600 -508.13241 -508.13241 -0.0011555516 -0.0010334489 -0.0010995238 -0.0013336822 -508.13241 0 108700 -508.13241 -508.13241 7.1993163e-07 2.3627083e-06 -7.4431761e-07 5.4140426e-07 -508.13241 0 108800 -508.13241 -508.13241 -4.5521638e-08 1.8213838e-09 -1.796514e-07 4.12651e-08 -508.13241 0 108893 -508.13241 -508.13241 -6.1326385e-10 1.2821091e-08 -7.1916494e-09 -7.4692335e-09 -508.13241 0 Loop time of 1.60911 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.132399658 -508.13240901 -508.13240901 Force two-norm initial, final = 0.091109 1.32546e-11 Force max component initial, final = 0.0727296 1.01161e-11 Final line search alpha, max atom move = 1 1.01161e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4746 | 1.4746 | 1.4746 | 0.0 | 91.64 Neigh | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.10 Comm | 0.03158 | 0.03158 | 0.03158 | 0.0 | 1.96 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.05 Other | | 0.1003 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37350 ave 37350 max 37350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37350 Ave neighs/atom = 321.983 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108893 -508.14445 -508.14445 -20.547419 62.955134 -93.526043 -31.071349 -508.14445 0 108900 -508.14446 -508.14446 -1.6179183 -4.381712 2.1675414 -2.6395844 -508.14446 0 109000 -508.14446 -508.14446 0.42466717 0.095652267 -0.55904312 1.7373924 -508.14446 0 109100 -508.14446 -508.14446 0.3596119 0.06757371 0.55877701 0.45248497 -508.14446 0 109200 -508.14446 -508.14446 0.041794902 0.044776044 0.061541484 0.019067179 -508.14446 0 109300 -508.14446 -508.14446 -0.00028307456 -0.0002449862 -0.00056511421 -3.9123258e-05 -508.14446 0 109400 -508.14446 -508.14446 -1.9368073e-07 -1.7639363e-07 -2.2170647e-07 -1.8294208e-07 -508.14446 0 109500 -508.14446 -508.14446 6.5887564e-09 9.4008597e-09 6.039893e-09 4.3255166e-09 -508.14446 0 109600 -508.14446 -508.14446 -2.3690079e-10 1.4209547e-10 2.7135856e-09 -3.5663834e-09 -508.14446 0 109700 -508.14446 -508.14446 1.6090461e-09 -9.1395835e-09 2.5196487e-09 1.1447073e-08 -508.14446 0 109711 -508.14446 -508.14446 1.4164107e-09 7.2676408e-10 2.4705819e-09 1.0518862e-09 -508.14446 0 Loop time of 1.85543 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.144453397 -508.144461325 -508.144461325 Force two-norm initial, final = 0.0928617 2.65149e-12 Force max component initial, final = 0.0737966 1.94946e-12 Final line search alpha, max atom move = 1 1.94946e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7019 | 1.7019 | 1.7019 | 0.0 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036364 | 0.036364 | 0.036364 | 0.0 | 1.96 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.06 Other | | 0.1159 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37362 ave 37362 max 37362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37362 Ave neighs/atom = 322.086 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 : 109711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109711 -508.15625 -508.15625 -17.40408 68.137402 -94.658128 -25.691513 -508.15625 0 109800 -508.15626 -508.15626 0.01835246 -0.037013371 0.10162944 -0.0095586888 -508.15626 0 109900 -508.15626 -508.15626 0.036466785 0.014934392 0.02279541 0.071670555 -508.15626 0 110000 -508.15626 -508.15626 0.00087817707 0.0055664541 -0.0041261173 0.0011941944 -508.15626 0 110100 -508.15626 -508.15626 3.6935467e-05 -7.8264465e-06 0.0001367417 -1.8108854e-05 -508.15626 0 110200 -508.15626 -508.15626 6.0656419e-09 1.1508689e-07 -9.9169491e-08 2.2795239e-09 -508.15626 0 110300 -508.15626 -508.15626 1.2713791e-08 1.9579842e-08 3.38791e-09 1.5173622e-08 -508.15626 0 110358 -508.15626 -508.15626 -5.5606748e-09 -7.0322183e-09 -3.6576203e-09 -5.9921859e-09 -508.15626 0 Loop time of 1.46201 on 1 procs for 647 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.156250084 -508.156257024 -508.156257024 Force two-norm initial, final = 0.0946925 8.14653e-12 Force max component initial, final = 0.0746888 5.5484e-12 Final line search alpha, max atom move = 1 5.5484e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3392 | 1.3392 | 1.3392 | 0.0 | 91.60 Neigh | 0.002022 | 0.002022 | 0.002022 | 0.0 | 0.14 Comm | 0.028677 | 0.028677 | 0.028677 | 0.0 | 1.96 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.05 Other | | 0.09116 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 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 : 110358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110358 -508.16773 -508.16773 -14.737989 72.430838 -95.571029 -21.073775 -508.16773 0 110400 -508.16774 -508.16774 -1.1392187 -0.65809362 -1.724751 -1.0348116 -508.16774 0 110500 -508.16774 -508.16774 0.0028520147 -0.63576685 0.44733062 0.19699228 -508.16774 0 110600 -508.16774 -508.16774 0.070102351 0.52393609 -0.30126418 -0.012364862 -508.16774 0 110700 -508.16774 -508.16774 0.016491336 -0.1040012 0.11310264 0.040372568 -508.16774 0 110800 -508.16774 -508.16774 -0.00012573801 -0.0006247007 -0.00021240484 0.00045989152 -508.16774 0 110900 -508.16774 -508.16774 -3.0328518e-05 1.5003699e-05 -5.9856448e-05 -4.6132804e-05 -508.16774 0 111000 -508.16774 -508.16774 -9.5516089e-09 2.1043227e-09 -4.1625273e-08 1.0866123e-08 -508.16774 0 111100 -508.16774 -508.16774 -1.7655863e-09 -9.6357973e-10 -3.8154337e-09 -5.1774537e-10 -508.16774 0 111142 -508.16774 -508.16774 1.7857043e-09 1.6093057e-09 3.5781826e-09 1.6962458e-10 -508.16774 0 Loop time of 1.75324 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.167733419 -508.167739695 -508.167739695 Force two-norm initial, final = 0.096437 3.91971e-12 Force max component initial, final = 0.0754082 2.82338e-12 Final line search alpha, max atom move = 1 2.82338e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6065 | 1.6065 | 1.6065 | 0.0 | 91.63 Neigh | 0.0020909 | 0.0020909 | 0.0020909 | 0.0 | 0.12 Comm | 0.034314 | 0.034314 | 0.034314 | 0.0 | 1.96 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.05 Other | | 0.1092 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 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 : 111142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111142 -508.17885 -508.17885 -12.513634 75.913869 -96.266566 -17.188205 -508.17885 0 111200 -508.17886 -508.17886 -0.27554942 -0.40914679 -0.091114152 -0.32638732 -508.17886 0 111300 -508.17886 -508.17886 -0.15126952 -0.51359445 -0.0013712047 0.061157082 -508.17886 0 111400 -508.17886 -508.17886 -0.063504466 0.062264696 -0.17864809 -0.074130007 -508.17886 0 111500 -508.17886 -508.17886 -0.023750686 -0.03565226 -0.027496196 -0.0081036032 -508.17886 0 111600 -508.17886 -508.17886 -2.9761514e-05 0.00015374635 -0.00032775421 8.4723316e-05 -508.17886 0 111700 -508.17886 -508.17886 -4.6916899e-07 -1.7181443e-07 -1.0144712e-06 -2.2122133e-07 -508.17886 0 111764 -508.17886 -508.17886 7.7050876e-09 8.3596527e-09 1.2354282e-08 2.4013281e-09 -508.17886 0 Loop time of 1.38654 on 1 procs for 622 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.178853082 -508.178858924 -508.178858924 Force two-norm initial, final = 0.0979842 1.30489e-11 Force max component initial, final = 0.0759562 9.74813e-12 Final line search alpha, max atom move = 1 9.74813e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2724 | 1.2724 | 1.2724 | 0.0 | 91.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027094 | 0.027094 | 0.027094 | 0.0 | 1.95 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.05 Other | | 0.08619 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 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 : 111764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111764 -508.18956 -508.18956 -10.68447 78.678078 -96.746148 -13.985341 -508.18956 0 111800 -508.18957 -508.18957 -0.051176133 -0.35820821 -0.35410908 0.55878889 -508.18957 0 111900 -508.18957 -508.18957 0.22401566 0.1117875 0.31949971 0.24075977 -508.18957 0 112000 -508.18957 -508.18957 0.0095250887 -0.0003987104 0.024914398 0.0040595788 -508.18957 0 112100 -508.18957 -508.18957 -0.0015689355 0.0017190752 -0.0041410976 -0.0022847841 -508.18957 0 112200 -508.18957 -508.18957 2.2125412e-08 3.6299401e-08 7.8702606e-08 -4.8625771e-08 -508.18957 0 112292 -508.18957 -508.18957 -1.6121737e-09 -5.3704973e-09 1.3453968e-08 -1.2919992e-08 -508.18957 0 Loop time of 1.19488 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 = -508.189564356 -508.18956992 -508.18956992 Force two-norm initial, final = 0.0992695 1.98439e-11 Force max component initial, final = 0.0763339 1.06158e-11 Final line search alpha, max atom move = 1 1.06158e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0957 | 1.0957 | 1.0957 | 0.0 | 91.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023644 | 0.023644 | 0.023644 | 0.0 | 1.98 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.05 Other | | 0.07472 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 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 : 112292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112292 -508.19983 -508.19983 -9.2006952 80.819666 -97.018509 -11.403243 -508.19983 0 112300 -508.19983 -508.19983 2.1814852 1.4012908 2.9297712 2.2133936 -508.19983 0 112400 -508.19983 -508.19983 -0.29252582 -0.26673716 -0.29012294 -0.32071735 -508.19983 0 112500 -508.19983 -508.19983 -0.0048432023 -0.0020547369 -0.0077559642 -0.0047189059 -508.19983 0 112600 -508.19983 -508.19983 -0.00021909667 -0.0011157079 0.00064475449 -0.00018633663 -508.19983 0 112700 -508.19983 -508.19983 1.611533e-06 2.007237e-06 1.4292433e-06 1.3981189e-06 -508.19983 0 112800 -508.19983 -508.19983 -2.4178466e-08 -1.9265448e-08 -4.8840923e-08 -4.4290254e-09 -508.19983 0 112839 -508.19983 -508.19983 -2.2300881e-09 -2.1726127e-09 2.394095e-09 -6.9117466e-09 -508.19983 0 Loop time of 1.22951 on 1 procs for 547 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.199827708 -508.199833092 -508.199833092 Force two-norm initial, final = 0.100267 9.96554e-12 Force max component initial, final = 0.0765483 5.4534e-12 Final line search alpha, max atom move = 1 5.4534e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1286 | 1.1286 | 1.1286 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02399 | 0.02399 | 0.02399 | 0.0 | 1.95 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.05 Other | | 0.07613 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 112839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112839 -508.20961 -508.20961 -8.0194708 82.430344 -97.113652 -9.3751042 -508.20961 0 112900 -508.20961 -508.20961 0.019561965 0.40016292 0.015238007 -0.35671503 -508.20961 0 113000 -508.20961 -508.20961 0.0040544154 -0.0061260373 0.0057610732 0.01252821 -508.20961 0 113100 -508.20961 -508.20961 -5.7124728e-05 0.012309583 -0.0045591237 -0.0079218332 -508.20961 0 113200 -508.20961 -508.20961 -8.3243392e-08 0.00010809082 9.7684516e-05 -0.00020602506 -508.20961 0 113247 -508.20961 -508.20961 8.3690307e-07 -1.037255e-06 -7.2959226e-06 1.0843887e-05 -508.20961 0 Loop time of 0.913582 on 1 procs for 408 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.209608316 -508.209613577 -508.209613577 Force two-norm initial, final = 0.100988 1.74112e-08 Force max component initial, final = 0.0766229 8.55582e-09 Final line search alpha, max atom move = 1 8.55582e-09 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83761 | 0.83761 | 0.83761 | 0.0 | 91.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01821 | 0.01821 | 0.01821 | 0.0 | 1.99 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.05 Other | | 0.05716 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 113247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113247 -508.21888 -508.21888 -7.0920903 83.603205 -97.048072 -7.8314032 -508.21888 0 113300 -508.21888 -508.21888 -0.29840035 -0.11112223 -0.4185149 -0.36556392 -508.21888 0 113400 -508.21888 -508.21888 -0.074869097 -0.10242563 -0.020159424 -0.10202224 -508.21888 0 113500 -508.21888 -508.21888 -0.041988745 -0.017977241 -0.046393662 -0.061595333 -508.21888 0 113600 -508.21888 -508.21888 -9.6415046e-05 0.0032998143 0.0043553603 -0.0079444198 -508.21888 0 113700 -508.21888 -508.21888 -6.6919926e-07 -4.7712381e-06 -4.1046831e-06 6.8683234e-06 -508.21888 0 113800 -508.21888 -508.21888 -2.3667659e-08 -5.0872408e-08 -1.2243133e-09 -1.8906255e-08 -508.21888 0 113900 -508.21888 -508.21888 2.8145824e-09 1.1633672e-09 4.4088345e-09 2.8715457e-09 -508.21888 0 113931 -508.21888 -508.21888 -1.4577714e-08 -2.9133251e-08 -1.1946339e-08 -2.6535539e-09 -508.21888 0 Loop time of 1.53634 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.218875594 -508.218880764 -508.218880764 Force two-norm initial, final = 0.101452 2.50288e-11 Force max component initial, final = 0.0765707 2.29849e-11 Final line search alpha, max atom move = 1 2.29849e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4092 | 1.4092 | 1.4092 | 0.0 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030202 | 0.030202 | 0.030202 | 0.0 | 1.97 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.05 Other | | 0.09594 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 113931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113931 -508.2276 -508.2276 -6.3717095 84.426861 -96.837782 -6.704207 -508.2276 0 114000 -508.22761 -508.22761 0.14098471 0.023726588 0.27531625 0.1239113 -508.22761 0 114100 -508.22761 -508.22761 8.0383211e-05 0.00017279047 8.880382e-05 -2.0444662e-05 -508.22761 0 114200 -508.22761 -508.22761 4.8505113e-06 4.5192988e-06 4.4298245e-06 5.6024106e-06 -508.22761 0 114300 -508.22761 -508.22761 2.4060315e-08 1.0196091e-07 1.038956e-07 -1.3367556e-07 -508.22761 0 114400 -508.22761 -508.22761 -6.4114165e-09 -8.0611786e-10 1.7287401e-09 -2.0156872e-08 -508.22761 0 114500 -508.22761 -508.22761 -1.2711953e-09 5.577696e-10 -1.0452573e-09 -3.3260981e-09 -508.22761 0 114517 -508.22761 -508.22761 -3.059591e-10 -5.1511458e-09 -3.8051558e-09 8.0384243e-09 -508.22761 0 Loop time of 1.30468 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.227602746 -508.227607835 -508.227607835 Force two-norm initial, final = 0.101691 8.35874e-12 Force max component initial, final = 0.0764044 6.34225e-12 Final line search alpha, max atom move = 1 6.34225e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1968 | 1.1968 | 1.1968 | 0.0 | 91.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025606 | 0.025606 | 0.025606 | 0.0 | 1.96 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.06 Other | | 0.08136 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 114517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114517 -508.23577 -508.23577 -5.8163352 84.981104 -96.510785 -5.9193244 -508.23577 0 114600 -508.23577 -508.23577 0.010484476 0.045882551 -0.13486241 0.12043329 -508.23577 0 114700 -508.23577 -508.23577 -0.00018828331 -0.00015336502 0.0025619828 -0.0029734677 -508.23577 0 114800 -508.23577 -508.23577 5.039507e-07 2.4062855e-06 -3.1149252e-06 2.2204918e-06 -508.23577 0 114900 -508.23577 -508.23577 1.7554243e-10 -2.4583935e-09 1.1259823e-08 -8.2748024e-09 -508.23577 0 114983 -508.23577 -508.23577 -1.3695779e-08 -1.8085679e-08 -1.9780267e-08 -3.221392e-09 -508.23577 0 Loop time of 1.0427 on 1 procs for 466 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.235766312 -508.235771319 -508.235771319 Force two-norm initial, final = 0.101745 2.21957e-11 Force max component initial, final = 0.0761461 1.56071e-11 Final line search alpha, max atom move = 1 1.56071e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9561 | 0.9561 | 0.9561 | 0.0 | 91.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020909 | 0.020909 | 0.020909 | 0.0 | 2.01 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.05 Other | | 0.06505 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37354 ave 37354 max 37354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37354 Ave neighs/atom = 322.017 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 : 114983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114983 -508.24335 -508.24335 -5.3851528 85.33856 -96.092426 -5.4015916 -508.24335 0 115000 -508.24335 -508.24335 3.6424401 4.2490324 1.5686151 5.1096729 -508.24335 0 115100 -508.24335 -508.24335 -0.024657265 -0.049636736 -0.012786539 -0.011548519 -508.24335 0 115200 -508.24335 -508.24335 0.0027362151 -0.019725793 0.0070994815 0.020834957 -508.24335 0 115300 -508.24335 -508.24335 0.00018548764 -0.00091890179 0.00038210763 0.0010932571 -508.24335 0 115400 -508.24335 -508.24335 2.6470459e-06 2.7642995e-06 2.6846255e-06 2.4922127e-06 -508.24335 0 115500 -508.24335 -508.24335 -1.1930316e-09 -2.0089448e-09 1.3410502e-09 -2.9112002e-09 -508.24335 0 115531 -508.24335 -508.24335 2.3903521e-09 4.8936961e-10 -3.1374424e-09 9.8191291e-09 -508.24335 0 Loop time of 1.21726 on 1 procs for 548 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.243345697 -508.243350614 -508.243350614 Force two-norm initial, final = 0.101658 9.50839e-12 Force max component initial, final = 0.0758157 7.74715e-12 Final line search alpha, max atom move = 1 7.74715e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1171 | 1.1171 | 1.1171 | 0.0 | 91.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023773 | 0.023773 | 0.023773 | 0.0 | 1.95 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.05 Other | | 0.07558 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37346 ave 37346 max 37346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37346 Ave neighs/atom = 321.948 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 : 115531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115531 -508.25032 -508.25032 -5.0346474 85.56727 -95.593235 -5.0779771 -508.25032 0 115600 -508.25033 -508.25033 0.20995073 0.21844766 0.22948292 0.18192162 -508.25033 0 115700 -508.25033 -508.25033 -0.042547956 -0.12009941 -0.11926308 0.11171863 -508.25033 0 115800 -508.25033 -508.25033 -0.0014731757 -0.0020991534 0.0010198371 -0.0033402108 -508.25033 0 115900 -508.25033 -508.25033 -1.4544997e-07 -3.454388e-05 3.9992804e-05 -5.8852732e-06 -508.25033 0 116000 -508.25033 -508.25033 -2.0027673e-08 -3.1091702e-08 -2.9611572e-08 6.2025345e-10 -508.25033 0 116100 -508.25033 -508.25033 -8.5533794e-09 -1.1646497e-08 -8.6113864e-09 -5.4022543e-09 -508.25033 0 116128 -508.25033 -508.25033 9.3293428e-10 4.539277e-09 3.4160266e-09 -5.1565007e-09 -508.25033 0 Loop time of 1.32246 on 1 procs for 597 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.250322748 -508.250327562 -508.250327562 Force two-norm initial, final = 0.101465 6.62751e-12 Force max component initial, final = 0.0754216 4.06839e-12 Final line search alpha, max atom move = 1 4.06839e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2134 | 1.2134 | 1.2134 | 0.0 | 91.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025935 | 0.025935 | 0.025935 | 0.0 | 1.96 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.05 Other | | 0.08236 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116128 -508.25668 -508.25668 -4.7287758 85.721174 -95.023192 -4.8843093 -508.25668 0 116200 -508.25669 -508.25669 0.27140156 0.53160458 -0.0092286208 0.29182874 -508.25669 0 116300 -508.25669 -508.25669 -0.031442094 0.032438578 -0.041170055 -0.085594806 -508.25669 0 116400 -508.25669 -508.25669 -0.0043247836 -0.036084587 0.0092640724 0.013846164 -508.25669 0 116500 -508.25669 -508.25669 -0.0008690805 -0.0010095541 0.0014614361 -0.0030591236 -508.25669 0 116600 -508.25669 -508.25669 -1.4087618e-07 2.1736867e-06 -2.5496986e-06 -4.66166e-08 -508.25669 0 116699 -508.25669 -508.25669 8.9072124e-09 5.0805694e-09 -9.057221e-10 2.254679e-08 -508.25669 0 Loop time of 1.24653 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.256681351 -508.256686048 -508.256686048 Force two-norm initial, final = 0.101196 1.9663e-11 Force max component initial, final = 0.0749716 1.7789e-11 Final line search alpha, max atom move = 1 1.7789e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1442 | 1.1442 | 1.1442 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024522 | 0.024522 | 0.024522 | 0.0 | 1.97 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.05 Other | | 0.07704 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116699 -508.26241 -508.26241 -4.460097 85.809086 -94.393799 -4.7955788 -508.26241 0 116700 -508.26241 -508.26241 6.8630685 9.8334744 3.7352773 7.0204537 -508.26241 0 116800 -508.26241 -508.26241 -0.046963719 -0.076440493 -0.034596459 -0.029854206 -508.26241 0 116900 -508.26241 -508.26241 -0.00013763136 -0.00012735189 -0.0001430414 -0.00014250079 -508.26241 0 117000 -508.26241 -508.26241 -8.6770758e-07 -1.0919844e-06 -7.5301846e-07 -7.5811991e-07 -508.26241 0 117100 -508.26241 -508.26241 1.5910686e-08 -1.4120225e-08 1.0025861e-07 -3.8406326e-08 -508.26241 0 117102 -508.26241 -508.26241 -1.9852046e-08 -3.207548e-08 -2.4895055e-08 -2.5856014e-09 -508.26241 0 Loop time of 0.89952 on 1 procs for 403 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.262407127 -508.262411688 -508.262411688 Force two-norm initial, final = 0.10086 3.53305e-11 Force max component initial, final = 0.0744747 2.53057e-11 Final line search alpha, max atom move = 1 2.53057e-11 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82541 | 0.82541 | 0.82541 | 0.0 | 91.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017636 | 0.017636 | 0.017636 | 0.0 | 1.96 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.05 Other | | 0.0559 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 117102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117102 -508.26749 -508.26749 -4.2167453 85.854862 -93.724607 -4.7804905 -508.26749 0 117200 -508.26749 -508.26749 0.0045993516 -0.059878659 0.099379076 -0.025702362 -508.26749 0 117300 -508.26749 -508.26749 3.1215316e-05 0.00086018666 0.00045994515 -0.0012264859 -508.26749 0 117400 -508.26749 -508.26749 3.5178113e-07 2.4019199e-06 -2.4018927e-06 1.0553162e-06 -508.26749 0 117494 -508.26749 -508.26749 2.5351778e-09 -4.513962e-09 -9.0615785e-09 2.1181074e-08 -508.26749 0 Loop time of 0.855179 on 1 procs for 392 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.267487192 -508.267491601 -508.267491601 Force two-norm initial, final = 0.100481 1.98228e-11 Force max component initial, final = 0.0739465 1.67113e-11 Final line search alpha, max atom move = 1 1.67113e-11 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78445 | 0.78445 | 0.78445 | 0.0 | 91.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016905 | 0.016905 | 0.016905 | 0.0 | 1.98 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.05 Other | | 0.05331 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 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 : 117494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117494 -508.27191 -508.27191 -3.9724123 85.899302 -93.029084 -4.7874541 -508.27191 0 117500 -508.27191 -508.27191 -4.2878718 -2.3964806 -4.5295927 -5.937542 -508.27191 0 117600 -508.27191 -508.27191 -0.078231663 -0.10923559 -0.053719299 -0.0717401 -508.27191 0 117700 -508.27191 -508.27191 -8.4058135e-06 5.6942325e-05 1.5475648e-05 -9.7635413e-05 -508.27191 0 117800 -508.27191 -508.27191 -3.5678331e-08 8.946533e-07 -8.232168e-07 -1.784715e-07 -508.27191 0 117900 -508.27191 -508.27191 4.8253077e-08 -3.7416585e-09 6.225833e-08 8.624256e-08 -508.27191 0 117951 -508.27191 -508.27191 -6.0966204e-09 9.14433e-10 -5.4654772e-09 -1.3738817e-08 -508.27191 0 Loop time of 1.01326 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.271909873 -508.271914117 -508.271914117 Force two-norm initial, final = 0.100085 1.19404e-11 Force max component initial, final = 0.0733976 1.08396e-11 Final line search alpha, max atom move = 1 1.08396e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92926 | 0.92926 | 0.92926 | 0.0 | 91.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019897 | 0.019897 | 0.019897 | 0.0 | 1.96 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.05 Other | | 0.06348 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 117951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117951 -508.27566 -508.27566 -3.6609843 86.00045 -92.306998 -4.6764043 -508.27566 0 118000 -508.27567 -508.27567 -0.15108899 -0.16859735 -0.13819343 -0.14647619 -508.27567 0 118100 -508.27567 -508.27567 -0.061934103 -0.055728814 -0.078054168 -0.052019327 -508.27567 0 118200 -508.27567 -508.27567 -0.022783191 -0.027071366 -0.024136378 -0.01714183 -508.27567 0 118300 -508.27567 -508.27567 -0.0039879174 -0.0048230115 -0.0040047159 -0.0031360248 -508.27567 0 118400 -508.27567 -508.27567 -2.9756721e-07 -4.5989189e-06 -5.3333188e-06 9.0395361e-06 -508.27567 0 118500 -508.27567 -508.27567 -2.2239523e-08 9.3069492e-09 -1.8020298e-09 -7.4223488e-08 -508.27567 0 118579 -508.27567 -508.27567 -8.6131014e-09 6.0452135e-10 -1.0231071e-08 -1.6212755e-08 -508.27567 0 Loop time of 1.41066 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.275664394 -508.275668463 -508.275668463 Force two-norm initial, final = 0.0997006 1.57659e-11 Force max component initial, final = 0.0728277 1.27914e-11 Final line search alpha, max atom move = 1 1.27914e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2928 | 1.2928 | 1.2928 | 0.0 | 91.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028223 | 0.028223 | 0.028223 | 0.0 | 2.00 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.06 Other | | 0.08868 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37338 ave 37338 max 37338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37338 Ave neighs/atom = 321.879 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 : 118579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118579 -508.27874 -508.27874 -3.2084867 86.213336 -91.55483 -4.2839657 -508.27874 0 118600 -508.27874 -508.27874 -0.12169739 -0.90685012 -0.020801427 0.56255938 -508.27874 0 118700 -508.27874 -508.27874 -0.0056631276 -0.0053235113 -0.0073132067 -0.0043526649 -508.27874 0 118800 -508.27874 -508.27874 -0.0024140307 -0.0039923956 -0.0015561035 -0.0016935931 -508.27874 0 118900 -508.27874 -508.27874 -3.6654523e-05 -2.6030817e-05 -5.1339168e-05 -3.2593585e-05 -508.27874 0 119000 -508.27874 -508.27874 3.3128413e-07 2.0804568e-08 1.3507566e-07 8.3797217e-07 -508.27874 0 119092 -508.27874 -508.27874 3.1819346e-10 2.0137693e-10 -2.0607896e-09 2.813993e-09 -508.27874 0 Loop time of 1.14125 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.278740435 -508.278744327 -508.278744327 Force two-norm initial, final = 0.0993528 6.40571e-12 Force max component initial, final = 0.072234 2.22016e-12 Final line search alpha, max atom move = 1 2.22016e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0465 | 1.0465 | 1.0465 | 0.0 | 91.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02244 | 0.02244 | 0.02244 | 0.0 | 1.97 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.05 Other | | 0.07164 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 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 : 119092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119092 -508.28113 -508.28113 -2.6045545 86.546645 -90.780147 -3.5801616 -508.28113 0 119100 -508.28113 -508.28113 -0.14653364 -1.1797451 0.263397 0.47674716 -508.28113 0 119200 -508.28113 -508.28113 -0.00069161367 -0.0041556506 -4.830616e-05 0.0021291157 -508.28113 0 119300 -508.28113 -508.28113 -9.239075e-07 4.5729726e-05 4.210665e-06 -5.2712113e-05 -508.28113 0 119400 -508.28113 -508.28113 3.3087212e-08 5.1944719e-07 -9.1817612e-07 4.9799057e-07 -508.28113 0 119500 -508.28113 -508.28113 -1.0218601e-08 -4.0215485e-09 -3.8902289e-08 1.2268034e-08 -508.28113 0 119564 -508.28113 -508.28113 -2.1727716e-09 -7.4067893e-09 -1.4819257e-09 2.3704003e-09 -508.28113 0 Loop time of 1.04761 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.281127879 -508.281131599 -508.281131599 Force two-norm initial, final = 0.0990544 6.44496e-12 Force max component initial, final = 0.0716227 5.84345e-12 Final line search alpha, max atom move = 1 5.84345e-12 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96143 | 0.96143 | 0.96143 | 0.0 | 91.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020416 | 0.020416 | 0.020416 | 0.0 | 1.95 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.05 Other | | 0.06511 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37330 ave 37330 max 37330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37330 Ave neighs/atom = 321.81 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 : 119564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119564 -508.28282 -508.28282 -1.8594239 86.983338 -89.991434 -2.5701755 -508.28282 0 119600 -508.28282 -508.28282 0.28913017 0.072727339 -0.075978885 0.87064206 -508.28282 0 119700 -508.28282 -508.28282 0.00023143312 -0.001685758 0.0031184601 -0.00073840271 -508.28282 0 119800 -508.28282 -508.28282 0.0001604918 0.00019742778 0.00016612553 0.00011792208 -508.28282 0 119900 -508.28282 -508.28282 -8.1785471e-08 1.3060602e-06 -1.0854237e-06 -4.6599296e-07 -508.28282 0 120000 -508.28282 -508.28282 1.131366e-09 -1.8989963e-08 1.9375594e-08 3.0084676e-09 -508.28282 0 120100 -508.28282 -508.28282 -4.832142e-09 -3.2188032e-09 -8.7134928e-09 -2.5641298e-09 -508.28282 0 120111 -508.28282 -508.28282 -4.037033e-09 -5.211934e-09 2.2475629e-09 -9.146728e-09 -508.28282 0 Loop time of 1.21753 on 1 procs for 547 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.282816705 -508.282820274 -508.282820274 Force two-norm initial, final = 0.0988084 8.74266e-12 Force max component initial, final = 0.0710003 7.21646e-12 Final line search alpha, max atom move = 1 7.21646e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1143 | 1.1143 | 1.1143 | 0.0 | 91.52 Neigh | 0.0020599 | 0.0020599 | 0.0020599 | 0.0 | 0.17 Comm | 0.023938 | 0.023938 | 0.023938 | 0.0 | 1.97 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.06 Other | | 0.07639 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120111 -508.2838 -508.2838 -1.008802 87.469972 -89.197505 -1.2988733 -508.2838 0 120200 -508.2838 -508.2838 0.0011755914 -0.018788135 -0.025732899 0.048047808 -508.2838 0 120300 -508.2838 -508.2838 -3.5192823e-06 5.0942128e-06 -2.3564961e-05 7.9129017e-06 -508.2838 0 120400 -508.2838 -508.2838 -1.9627236e-07 4.0900055e-06 6.4389499e-07 -5.3227175e-06 -508.2838 0 120500 -508.2838 -508.2838 1.7712405e-08 -7.5246697e-08 1.374077e-07 -9.0237879e-09 -508.2838 0 120600 -508.2838 -508.2838 3.9309784e-09 -3.9384842e-09 1.4634827e-08 1.096592e-09 -508.2838 0 120700 -508.2838 -508.2838 -3.6090983e-09 -4.3220485e-09 -3.0153055e-09 -3.489941e-09 -508.2838 0 120729 -508.2838 -508.2838 -3.4458507e-10 -9.6074571e-10 4.8189053e-10 -5.5490002e-10 -508.2838 0 Loop time of 1.34689 on 1 procs for 618 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.283797021 -508.283800476 -508.283800476 Force two-norm initial, final = 0.0986003 1.5018e-12 Force max component initial, final = 0.0703738 7.57961e-13 Final line search alpha, max atom move = 1 7.57961e-13 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2366 | 1.2366 | 1.2366 | 0.0 | 91.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026467 | 0.026467 | 0.026467 | 0.0 | 1.97 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.06 Other | | 0.08291 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37318 ave 37318 max 37318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37318 Ave neighs/atom = 321.707 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 : 120729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120729 -508.28406 -508.28406 -0.067400567 87.989306 -88.40678 0.21527202 -508.28406 0 120800 -508.28406 -508.28406 0.03295833 0.034905846 0.15455848 -0.09058934 -508.28406 0 120900 -508.28406 -508.28406 0.029229279 0.048551781 -0.055399907 0.094535962 -508.28406 0 121000 -508.28406 -508.28406 -0.0013055855 -0.0002166662 -0.001929773 -0.0017703174 -508.28406 0 121100 -508.28406 -508.28406 -2.2706617e-07 7.1425745e-05 -7.3197008e-05 1.0900646e-06 -508.28406 0 121200 -508.28406 -508.28406 5.4269855e-08 9.0770203e-09 -1.3827982e-08 1.6756053e-07 -508.28406 0 121298 -508.28406 -508.28406 2.5826161e-09 2.1368252e-09 4.9580663e-09 6.5295676e-10 -508.28406 0 Loop time of 1.23986 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.284059116 -508.28406252 -508.28406252 Force two-norm initial, final = 0.098435 6.58372e-12 Force max component initial, final = 0.0697499 3.91192e-12 Final line search alpha, max atom move = 1 3.91192e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1378 | 1.1378 | 1.1378 | 0.0 | 91.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024411 | 0.024411 | 0.024411 | 0.0 | 1.97 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.05 Other | | 0.07685 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37302 ave 37302 max 37302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37302 Ave neighs/atom = 321.569 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:04:30 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 Created orthogonal box = (0 0 0) to (4.3088 2.48769 117.809) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74507 4.97537 6.09356 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 1 1 25 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) = 4.417 | 4.417 | 4.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -507.54872 -507.54872 2993.8544 -1944.2483 -1944.2483 12870.06 -507.54872 0 100 -507.93564 -507.93564 -19.968708 -21.857494 4.2932139 -42.341844 -507.93564 0 200 -507.93906 -507.93906 -8.0259711 -13.199713 6.8618789 -17.740079 -507.93906 0 300 -507.93942 -507.93942 -8.0191102 -6.1507143 -12.486005 -5.4206113 -507.93942 0 400 -507.93942 -507.93942 0.84960002 -0.63798443 7.2248654 -4.0380809 -507.93942 0 500 -508.4546 -508.4546 904.16547 -831.84977 1120.6315 2423.7147 -508.4546 0 600 -508.61881 -508.61881 354.1647 1059.2633 -4.3180269 7.548782 -508.61881 0 700 -508.65297 -508.65297 1238.9902 1309.63 2197.5561 209.78467 -508.65297 0 800 -508.66688 -508.66688 -205.56023 -214.54672 29.942784 -432.07674 -508.66688 0 900 -508.68185 -508.68185 -291.07777 -442.36297 -117.03478 -313.83556 -508.68185 0 1000 -508.68259 -508.68259 58.812009 60.935296 3.8185394 111.68219 -508.68259 0 1100 -508.6828 -508.6828 -30.812189 -0.76728669 -52.758576 -38.910704 -508.6828 0 1200 -508.68288 -508.68288 -65.37125 -50.197642 -85.318937 -60.597171 -508.68288 0 1300 -508.68289 -508.68289 -0.0047292463 0.15616027 -0.38858337 0.21823536 -508.68289 0 1400 -508.6829 -508.6829 -0.68565484 0.083643277 -1.0329792 -1.1076286 -508.6829 0 1500 -508.6829 -508.6829 0.12606348 1.0774766 -2.2057209 1.5064347 -508.6829 0 1600 -508.6829 -508.6829 -0.5344605 -0.28488807 -0.37401824 -0.94447517 -508.6829 0 1700 -508.6829 -508.6829 0.19037791 0.27387259 -0.054747356 0.35200849 -508.6829 0 1800 -508.6829 -508.6829 -0.0023354269 0.020196983 0.051491431 -0.078694695 -508.6829 0 1900 -508.6829 -508.6829 -0.00021039455 -0.00067597674 -0.0016686319 0.001713425 -508.6829 0 2000 -508.6829 -508.6829 -0.014980313 -0.039264756 0.0151929 -0.020869085 -508.6829 0 2100 -508.6829 -508.6829 -0.00010367574 0.00051291589 -0.0024417155 0.0016177724 -508.6829 0 2200 -508.6829 -508.6829 -9.267602e-06 8.1939022e-05 -2.5009649e-05 -8.4732179e-05 -508.6829 0 2300 -508.6829 -508.6829 2.2929937e-06 3.560533e-06 4.1000513e-06 -7.8160307e-07 -508.6829 0 2400 -508.6829 -508.6829 -3.5013648e-08 -4.449555e-08 -2.858733e-08 -3.1958063e-08 -508.6829 0 2500 -508.6829 -508.6829 3.2609955e-08 2.4030155e-08 4.7570783e-08 2.6228928e-08 -508.6829 0 2600 -508.6829 -508.6829 1.5048592e-09 -9.6290501e-09 -1.3588838e-08 2.7732466e-08 -508.6829 0 2700 -508.6829 -508.6829 -8.1000265e-09 -8.5397231e-09 -1.2936865e-08 -2.8234916e-09 -508.6829 0 2759 -508.6829 -508.6829 -4.5503028e-09 2.2704352e-09 -1.2726868e-08 -3.1944753e-09 -508.6829 0 Loop time of 6.57226 on 1 procs for 2759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.54871834 -508.682896489 -508.682896489 Force two-norm initial, final = 11.5076 1.1495e-11 Force max component initial, final = 10.1438 1.00546e-11 Final line search alpha, max atom move = 1 1.00546e-11 Iterations, force evaluations = 2759 5516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5092 | 5.5092 | 5.5092 | 0.0 | 83.83 Neigh | 0.52003 | 0.52003 | 0.52003 | 0.0 | 7.91 Comm | 0.15374 | 0.15374 | 0.15374 | 0.0 | 2.34 Output | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3886 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37102 ave 37102 max 37102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37102 Ave neighs/atom = 319.845 Neighbor list builds = 614 Dangerous builds = 345 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2759 -508.52597 -508.52597 317.8584 -4346.0212 4454.9131 844.68335 -508.52597 0 2800 -508.54318 -508.54318 -127.97002 -183.23009 -108.08638 -92.593588 -508.54318 0 2900 -508.54447 -508.54447 -60.743672 -102.63406 -73.129205 -6.4677477 -508.54447 0 3000 -508.54483 -508.54483 -38.366687 -65.258739 -83.805393 33.96407 -508.54483 0 3100 -508.54512 -508.54512 -27.828833 -50.48251 -53.548903 20.544914 -508.54512 0 3200 -508.54526 -508.54526 14.708614 46.742102 7.483039 -10.0993 -508.54526 0 3300 -508.54541 -508.54541 -22.400092 -35.148441 -29.463286 -2.5885505 -508.54541 0 3400 -508.54545 -508.54545 7.4442641 13.673794 12.316251 -3.6572534 -508.54545 0 3500 -508.54546 -508.54546 3.9436144 4.5304559 4.8573226 2.4430646 -508.54546 0 3600 -508.54547 -508.54547 -2.7740789 -3.2872726 -2.2874828 -2.7474813 -508.54547 0 3700 -508.54547 -508.54547 -1.712573 -1.2229595 -0.84474832 -3.0700113 -508.54547 0 3800 -508.54547 -508.54547 -1.1969399 -1.8128087 -0.45490349 -1.3231074 -508.54547 0 3900 -508.54547 -508.54547 0.074538058 -0.012125664 -0.0221351 0.25787494 -508.54547 0 4000 -508.54547 -508.54547 0.18068831 0.22212725 0.14024813 0.17968955 -508.54547 0 4100 -508.54547 -508.54547 -0.064386492 -0.076355766 0.017291485 -0.13409519 -508.54547 0 4200 -508.54547 -508.54547 -0.026847739 -0.020796444 0.077424346 -0.13717112 -508.54547 0 4300 -508.54547 -508.54547 -0.069338434 -0.071030253 -0.059081618 -0.077903431 -508.54547 0 4400 -508.54547 -508.54547 -0.0026320715 -0.0035843327 -0.00086501496 -0.0034468668 -508.54547 0 4500 -508.54547 -508.54547 -3.4145235e-05 -3.7696222e-05 -2.4498034e-05 -4.0241449e-05 -508.54547 0 4600 -508.54547 -508.54547 -0.00021497867 -0.00030471013 -5.9159864e-05 -0.00028106601 -508.54547 0 4700 -508.54547 -508.54547 -3.6913368e-06 -3.6422882e-06 -3.7032377e-06 -3.7284845e-06 -508.54547 0 4800 -508.54547 -508.54547 -2.7086135e-07 -2.4249282e-07 -6.4902295e-07 7.8931716e-08 -508.54547 0 4900 -508.54547 -508.54547 -8.7006216e-10 4.1304904e-09 -1.5623997e-08 8.8833199e-09 -508.54547 0 4993 -508.54547 -508.54547 -8.9683555e-09 7.5356268e-09 -9.4252077e-09 -2.5015486e-08 -508.54547 0 Loop time of 5.46824 on 1 procs for 2234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.525969831 -508.54546797 -508.54546797 Force two-norm initial, final = 4.95577 2.80904e-11 Force max component initial, final = 3.51197 1.97182e-11 Final line search alpha, max atom move = 1 1.97182e-11 Iterations, force evaluations = 2234 4468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4951 | 4.4951 | 4.4951 | 0.0 | 82.20 Neigh | 0.52927 | 0.52927 | 0.52927 | 0.0 | 9.68 Comm | 0.13005 | 0.13005 | 0.13005 | 0.0 | 2.38 Output | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3133 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 633 Dangerous builds = 410 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4993 -508.01791 -508.01791 1345.5413 -2086.9269 3666.1761 2457.3746 -508.01791 0 5000 -508.03373 -508.03373 -165.09456 -262.70195 -38.137425 -194.44431 -508.03373 0 5100 -508.04146 -508.04146 -4.9476712 -25.97931 18.739454 -7.603157 -508.04146 0 5200 -508.04149 -508.04149 1.9416437 2.4860339 2.1596082 1.1792892 -508.04149 0 5300 -508.04149 -508.04149 0.36505836 0.38318016 0.59954477 0.11245016 -508.04149 0 5400 -508.04149 -508.04149 0.096380172 0.58730137 -0.13999201 -0.15816885 -508.04149 0 5500 -508.04149 -508.04149 -0.0074488362 -0.021216454 0.043350108 -0.044480162 -508.04149 0 5600 -508.04149 -508.04149 0.00085953429 0.0005621151 0.00094039189 0.0010760959 -508.04149 0 5700 -508.04149 -508.04149 2.6354948e-06 8.4455037e-08 1.4268707e-06 6.3951587e-06 -508.04149 0 5800 -508.04149 -508.04149 2.59751e-08 -4.7799343e-09 4.8086178e-08 3.4619058e-08 -508.04149 0 5900 -508.04149 -508.04149 -3.81508e-09 1.911415e-10 -6.971536e-09 -4.6648455e-09 -508.04149 0 6000 -508.04149 -508.04149 -4.6631578e-09 -1.2585548e-08 1.4178559e-09 -2.8217813e-09 -508.04149 0 6100 -508.04149 -508.04149 -6.1929921e-09 -6.3893026e-09 -9.0732907e-09 -3.116383e-09 -508.04149 0 6118 -508.04149 -508.04149 6.9839147e-10 1.0219527e-09 4.1699525e-10 6.562265e-10 -508.04149 0 Loop time of 2.67467 on 1 procs for 1125 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.017906452 -508.041488603 -508.041488603 Force two-norm initial, final = 3.89006 1.93109e-12 Force max component initial, final = 2.89081 8.07638e-13 Final line search alpha, max atom move = 1 8.07638e-13 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3681 | 2.3681 | 2.3681 | 0.0 | 88.54 Neigh | 0.086521 | 0.086521 | 0.086521 | 0.0 | 3.23 Comm | 0.055559 | 0.055559 | 0.055559 | 0.0 | 2.08 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.01 Modify | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 0.05 Other | | 0.1627 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37382 Ave neighs/atom = 322.259 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6118 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6118 -508.04123 -508.04123 -7.1190985 -2.4860394 -6.3627114 -12.508545 -508.04123 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 6118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6118 -508.04123 -508.04123 -7.1190985 -2.4860394 -6.3627114 -12.508545 -508.04123 0 6200 -508.04124 -508.04124 0.018831117 0.027947329 0.053556167 -0.025010146 -508.04124 0 6300 -508.04124 -508.04124 0.00016912464 -0.00070726009 0.0006700223 0.00054461172 -508.04124 0 6400 -508.04124 -508.04124 8.3917169e-05 0.00016366541 -2.600279e-05 0.00011408888 -508.04124 0 6500 -508.04124 -508.04124 -2.7129599e-08 1.7319876e-07 8.8928662e-08 -3.4351622e-07 -508.04124 0 6600 -508.04124 -508.04124 9.9400247e-08 1.0663855e-07 1.0745583e-07 8.4106369e-08 -508.04124 0 6627 -508.04124 -508.04124 -2.1365386e-09 -3.0201266e-09 -8.8261342e-10 -2.5068758e-09 -508.04124 0 Loop time of 1.13682 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041234352 -508.041235399 -508.041235399 Force two-norm initial, final = 0.0119895 8.00787e-12 Force max component initial, final = 0.00987403 2.38402e-12 Final line search alpha, max atom move = 1 2.38402e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0395 | 1.0395 | 1.0395 | 0.0 | 91.44 Neigh | 0.003401 | 0.003401 | 0.003401 | 0.0 | 0.30 Comm | 0.022521 | 0.022521 | 0.022521 | 0.0 | 1.98 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.06 Other | | 0.07061 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6627 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6627 -508.04112 -508.04112 -7.7600139 -2.4320343 -7.2187754 -13.629232 -508.04112 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 6627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6627 -508.04112 -508.04112 -7.7600139 -2.4320343 -7.2187754 -13.629232 -508.04112 0 6700 -508.04112 -508.04112 0.072297028 0.077139621 0.093396016 0.046355447 -508.04112 0 6800 -508.04112 -508.04112 0.017250524 -0.029145966 0.063387498 0.017510039 -508.04112 0 6900 -508.04112 -508.04112 0.0002493542 0.0012121475 0.00072066505 -0.0011847499 -508.04112 0 7000 -508.04112 -508.04112 -0.0013342729 -0.00094533747 -0.0017814394 -0.0012760418 -508.04112 0 7100 -508.04112 -508.04112 -9.3960808e-09 -9.9881133e-08 6.7928975e-08 3.7639151e-09 -508.04112 0 7200 -508.04112 -508.04112 -6.6440717e-09 -6.1596367e-09 -1.017671e-08 -3.5958683e-09 -508.04112 0 7286 -508.04112 -508.04112 1.1164111e-09 5.836187e-10 4.277124e-10 2.3379023e-09 -508.04112 0 Loop time of 1.44354 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041121025 -508.041122256 -508.041122256 Force two-norm initial, final = 0.0131157 2.59073e-12 Force max component initial, final = 0.0107586 1.84548e-12 Final line search alpha, max atom move = 1 1.84548e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3211 | 1.3211 | 1.3211 | 0.0 | 91.52 Neigh | 0.0038931 | 0.0038931 | 0.0038931 | 0.0 | 0.27 Comm | 0.028232 | 0.028232 | 0.028232 | 0.0 | 1.96 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.06 Other | | 0.08938 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7286 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7286 -508.04115 -508.04115 -8.4535603 -2.5034754 -8.0955404 -14.761665 -508.04115 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 7286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7286 -508.04115 -508.04115 -8.4535603 -2.5034754 -8.0955404 -14.761665 -508.04115 0 7300 -508.04115 -508.04115 -0.0030935274 0.1267873 0.16447316 -0.30054105 -508.04115 0 7400 -508.04115 -508.04115 -0.0029203635 -0.037320363 0.059713217 -0.031153944 -508.04115 0 7500 -508.04115 -508.04115 -0.0022321171 0.0051233254 -0.015663124 0.0038434476 -508.04115 0 7600 -508.04115 -508.04115 2.0951967e-05 -5.8653829e-05 0.00015160138 -3.0091646e-05 -508.04115 0 7700 -508.04115 -508.04115 2.6975711e-06 3.4686438e-06 3.5919596e-06 1.0321099e-06 -508.04115 0 7800 -508.04115 -508.04115 4.6475411e-08 -2.2357651e-08 7.2767386e-08 8.9016499e-08 -508.04115 0 7822 -508.04115 -508.04115 -2.6950361e-09 -1.7959506e-09 -3.8065481e-09 -2.4826096e-09 -508.04115 0 Loop time of 1.17603 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041148966 -508.041150401 -508.041150401 Force two-norm initial, final = 0.014279 4.59259e-12 Force max component initial, final = 0.0116524 3.00476e-12 Final line search alpha, max atom move = 1 3.00476e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0766 | 1.0766 | 1.0766 | 0.0 | 91.55 Neigh | 0.0032921 | 0.0032921 | 0.0032921 | 0.0 | 0.28 Comm | 0.023207 | 0.023207 | 0.023207 | 0.0 | 1.97 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.06 Other | | 0.07207 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7822 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7822 -508.04112 -508.04112 4.3415248 1.2829575 4.1679531 7.5736638 -508.04112 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 7822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7822 -508.04112 -508.04112 4.3415248 1.2829575 4.1679531 7.5736638 -508.04112 0 7900 -508.04112 -508.04112 0.13461918 0.20577011 0.22300486 -0.024917431 -508.04112 0 8000 -508.04112 -508.04112 0.00032838766 0.0034470077 -0.0041416712 0.0016798264 -508.04112 0 8100 -508.04112 -508.04112 0.00023858192 0.00020996575 0.00043843495 6.7345064e-05 -508.04112 0 8200 -508.04112 -508.04112 -1.1119112e-06 -3.2592973e-06 1.2481337e-06 -1.3245701e-06 -508.04112 0 8300 -508.04112 -508.04112 -2.1208189e-08 -2.5220743e-07 9.5357358e-08 9.3225502e-08 -508.04112 0 8400 -508.04112 -508.04112 -1.0247054e-09 1.0554772e-09 -4.6997416e-10 -3.6596192e-09 -508.04112 0 8428 -508.04112 -508.04112 1.1679404e-09 1.0671734e-09 -1.6064305e-10 2.5972908e-09 -508.04112 0 Loop time of 1.35874 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041118213 -508.041118586 -508.041118586 Force two-norm initial, final = 0.00732634 2.80736e-12 Force max component initial, final = 0.00597839 2.05021e-12 Final line search alpha, max atom move = 1 2.05021e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2462 | 1.2462 | 1.2462 | 0.0 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026502 | 0.026502 | 0.026502 | 0.0 | 1.95 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.06 Other | | 0.08506 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8428 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8428 -508.04112 -508.04112 4.1600276 1.2477318 3.9456536 7.2866975 -508.04112 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 8428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8428 -508.04112 -508.04112 4.1600276 1.2477318 3.9456536 7.2866975 -508.04112 0 8500 -508.04112 -508.04112 0.0068553959 -0.041842626 0.1151961 -0.052787291 -508.04112 0 8600 -508.04112 -508.04112 0.000115852 -0.00054628342 -0.0012941783 0.0021880177 -508.04112 0 8700 -508.04112 -508.04112 1.1557515e-07 1.5291083e-05 1.5253322e-06 -1.646969e-05 -508.04112 0 8800 -508.04112 -508.04112 2.6484809e-07 2.0964691e-07 3.1584442e-07 2.6905295e-07 -508.04112 0 8900 -508.04112 -508.04112 6.9042673e-09 1.2898416e-08 5.0350413e-09 2.7793444e-09 -508.04112 0 9000 -508.04112 -508.04112 1.7503515e-09 -9.3727663e-10 3.9279912e-09 2.2603398e-09 -508.04112 0 9025 -508.04112 -508.04112 6.7852414e-09 2.1246699e-09 1.4726987e-08 3.5040673e-09 -508.04112 0 Loop time of 1.27501 on 1 procs for 597 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.04112191 -508.041122256 -508.041122256 Force two-norm initial, final = 0.00702927 1.20975e-11 Force max component initial, final = 0.00575189 1.16251e-11 Final line search alpha, max atom move = 1 1.16251e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1717 | 1.1717 | 1.1717 | 0.0 | 91.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024767 | 0.024767 | 0.024767 | 0.0 | 1.94 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.05 Other | | 0.07767 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9025 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9025 -508.04112 -508.04112 -2.0519563 -0.61727788 -1.9430293 -3.5955615 -508.04112 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 9025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9025 -508.04112 -508.04112 -2.0519563 -0.61727788 -1.9430293 -3.5955615 -508.04112 0 9100 -508.04112 -508.04112 0.023731813 0.041914224 0.0094245585 0.019856657 -508.04112 0 9200 -508.04112 -508.04112 0.003781158 0.0021604775 0.0051939754 0.003989021 -508.04112 0 9300 -508.04112 -508.04112 0.00019891007 0.0001944315 0.00013299948 0.00026929923 -508.04112 0 9400 -508.04112 -508.04112 -2.8912316e-09 -3.0197846e-07 2.2333336e-07 6.9971397e-08 -508.04112 0 9500 -508.04112 -508.04112 4.1391399e-08 1.3642359e-08 5.0633086e-08 5.9898752e-08 -508.04112 0 9600 -508.04112 -508.04112 3.2158763e-09 1.5838625e-09 2.0138104e-09 6.0499558e-09 -508.04112 0 9636 -508.04112 -508.04112 -6.6789524e-09 -1.1025237e-08 -2.3825905e-09 -6.6290294e-09 -508.04112 0 Loop time of 1.36889 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 = -508.041115911 -508.041115996 -508.041115996 Force two-norm initial, final = 0.00346847 1.05438e-11 Force max component initial, final = 0.00283823 8.70299e-12 Final line search alpha, max atom move = 1 8.70299e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2562 | 1.2562 | 1.2562 | 0.0 | 91.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026742 | 0.026742 | 0.026742 | 0.0 | 1.95 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.05 Other | | 0.08504 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9636 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9636 -508.04112 -508.04112 -2.0962931 -0.62386394 -1.9982095 -3.6668058 -508.04112 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 9636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9636 -508.04112 -508.04112 -2.0962931 -0.62386394 -1.9982095 -3.6668058 -508.04112 0 9700 -508.04112 -508.04112 -0.053014342 0.013237815 -0.1677149 -0.0045659422 -508.04112 0 9800 -508.04112 -508.04112 -0.0025542123 -0.0037421224 8.8739983e-05 -0.0040092546 -508.04112 0 9900 -508.04112 -508.04112 -1.0577796e-05 -4.0864349e-05 -4.2628316e-06 1.3393793e-05 -508.04112 0 10000 -508.04112 -508.04112 -5.8288903e-06 -1.5005205e-05 2.4592433e-06 -4.9407088e-06 -508.04112 0 10100 -508.04112 -508.04112 1.313314e-08 2.5165664e-08 2.4767337e-08 -1.053358e-08 -508.04112 0 10200 -508.04112 -508.04112 1.4095527e-09 7.1748541e-10 2.3148717e-09 1.196301e-09 -508.04112 0 10204 -508.04112 -508.04112 -8.8787904e-10 -1.7967094e-09 1.8879223e-09 -2.75485e-09 -508.04112 0 Loop time of 1.27596 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041118498 -508.041118586 -508.041118586 Force two-norm initial, final = 0.00354195 3.82877e-12 Force max component initial, final = 0.00289447 2.17459e-12 Final line search alpha, max atom move = 1 2.17459e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1712 | 1.1712 | 1.1712 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024724 | 0.024724 | 0.024724 | 0.0 | 1.94 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.05 Other | | 0.07925 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10204 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10204 -508.04112 -508.04112 1.0552318 0.31372018 1.0065833 1.8453921 -508.04112 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 10204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10204 -508.04112 -508.04112 1.0552318 0.31372018 1.0065833 1.8453921 -508.04112 0 10300 -508.04112 -508.04112 -0.012860049 -0.030275063 0.00067465551 -0.0089797399 -508.04112 0 10400 -508.04112 -508.04112 2.7634584e-05 1.8926833e-05 1.7282356e-05 4.6694564e-05 -508.04112 0 10500 -508.04112 -508.04112 3.1344982e-08 1.5315322e-07 1.8834293e-08 -7.7952564e-08 -508.04112 0 10600 -508.04112 -508.04112 6.5143129e-09 3.8629242e-09 2.7154245e-08 -1.1474231e-08 -508.04112 0 10700 -508.04112 -508.04112 1.7851274e-08 9.8976746e-09 2.5880292e-08 1.7775854e-08 -508.04112 0 10775 -508.04112 -508.04112 -3.2401116e-09 -1.1634855e-08 -1.4759833e-09 3.3905035e-09 -508.04112 0 Loop time of 1.30102 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041116161 -508.041116184 -508.041116184 Force two-norm initial, final = 0.00178258 9.77662e-12 Force max component initial, final = 0.00145669 9.18419e-12 Final line search alpha, max atom move = 1 9.18419e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1933 | 1.1933 | 1.1933 | 0.0 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025248 | 0.025248 | 0.025248 | 0.0 | 1.94 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.06 Other | | 0.08157 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10775 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10775 -508.04112 -508.04112 1.0440329 0.31181776 0.99274186 1.827539 -508.04112 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 10775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10775 -508.04112 -508.04112 1.0440329 0.31181776 0.99274186 1.827539 -508.04112 0 10800 -508.04112 -508.04112 0.024145509 0.059452328 0.0095633236 0.0034208742 -508.04112 0 10900 -508.04112 -508.04112 -0.0009125166 0.0017290952 -0.0024985453 -0.0019680997 -508.04112 0 11000 -508.04112 -508.04112 -5.8610391e-06 -9.1915423e-06 -6.0043548e-07 -7.7911394e-06 -508.04112 0 11100 -508.04112 -508.04112 1.8671524e-08 -5.5662827e-08 1.3446703e-08 9.8230697e-08 -508.04112 0 11200 -508.04112 -508.04112 1.6556945e-09 4.4435456e-08 -1.1335858e-07 7.3890206e-08 -508.04112 0 11254 -508.04112 -508.04112 -2.6605117e-09 1.4512241e-10 -5.0190154e-09 -3.1076422e-09 -508.04112 0 Loop time of 1.07432 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041115974 -508.041115996 -508.041115996 Force two-norm initial, final = 0.00176412 4.79732e-12 Force max component initial, final = 0.0014426 3.96186e-12 Final line search alpha, max atom move = 1 3.96186e-12 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98566 | 0.98566 | 0.98566 | 0.0 | 91.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020893 | 0.020893 | 0.020893 | 0.0 | 1.94 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.05 Other | | 0.06705 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11254 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11254 -508.04112 -508.04112 1.0329221 0.31014625 0.9789381 1.8096818 -508.04112 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 11254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11254 -508.04112 -508.04112 1.0329221 0.31014625 0.9789381 1.8096818 -508.04112 0 11300 -508.04112 -508.04112 -0.0051389385 0.014115603 -0.0070252033 -0.022507216 -508.04112 0 11400 -508.04112 -508.04112 -0.00048385045 -0.0011072506 -0.00037605513 3.1754414e-05 -508.04112 0 11500 -508.04112 -508.04112 -1.786562e-07 -4.003583e-07 -3.426919e-07 2.070816e-07 -508.04112 0 11600 -508.04112 -508.04112 -6.330284e-09 -9.6727223e-09 -9.9043603e-09 5.8623061e-10 -508.04112 0 11700 -508.04112 -508.04112 4.964211e-09 6.8111532e-09 3.747684e-09 4.3337958e-09 -508.04112 0 11706 -508.04112 -508.04112 -1.0568803e-09 -3.8037564e-09 1.0687426e-09 -4.35627e-10 -508.04112 0 Loop time of 0.97041 on 1 procs for 452 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041118 -508.041118021 -508.041118021 Force two-norm initial, final = 0.00174572 3.73546e-12 Force max component initial, final = 0.00142851 3.00257e-12 Final line search alpha, max atom move = 1 3.00257e-12 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89148 | 0.89148 | 0.89148 | 0.0 | 91.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018772 | 0.018772 | 0.018772 | 0.0 | 1.93 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.06 Other | | 0.05952 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11706 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11706 -508.04112 -508.04112 -0.51471552 -0.15467842 -0.4876101 -0.90185803 -508.04112 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 11706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11706 -508.04112 -508.04112 -0.51471552 -0.15467842 -0.4876101 -0.90185803 -508.04112 0 11800 -508.04112 -508.04112 -0.0020628434 -0.0024088405 -0.0010616203 -0.0027180694 -508.04112 0 11900 -508.04112 -508.04112 -9.5721359e-07 -4.168393e-06 -2.8710548e-06 4.167807e-06 -508.04112 0 12000 -508.04112 -508.04112 -1.7137712e-08 -8.6570934e-08 6.7839013e-08 -3.2681215e-08 -508.04112 0 12100 -508.04112 -508.04112 -2.2819548e-09 1.2404391e-08 -1.3420876e-09 -1.7908168e-08 -508.04112 0 12151 -508.04112 -508.04112 -3.9734782e-09 -7.7008178e-09 -1.9225737e-09 -2.2970431e-09 -508.04112 0 Loop time of 0.956728 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041116727 -508.041116732 -508.041116732 Force two-norm initial, final = 0.00086998 6.85581e-12 Force max component initial, final = 0.0007119 6.0788e-12 Final line search alpha, max atom move = 1 6.0788e-12 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87893 | 0.87893 | 0.87893 | 0.0 | 91.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018441 | 0.018441 | 0.018441 | 0.0 | 1.93 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.05 Other | | 0.05875 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12151 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12151 -508.04112 -508.04112 -0.51747631 -0.15505963 -0.49105443 -0.90631487 -508.04112 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 12151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12151 -508.04112 -508.04112 -0.51747631 -0.15505963 -0.49105443 -0.90631487 -508.04112 0 12200 -508.04112 -508.04112 0.00071174858 -0.014874392 0.016815584 0.00019405406 -508.04112 0 12300 -508.04112 -508.04112 0.00010747849 9.3057452e-05 0.00010037138 0.00012900664 -508.04112 0 12400 -508.04112 -508.04112 5.0779785e-09 2.3757069e-08 -8.7175406e-09 1.9440717e-10 -508.04112 0 12499 -508.04112 -508.04112 7.7538565e-09 9.5360094e-09 1.0815053e-08 2.9105066e-09 -508.04112 0 Loop time of 0.816119 on 1 procs for 348 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041115991 -508.041115996 -508.041115996 Force two-norm initial, final = 0.000874569 1.4099e-11 Force max component initial, final = 0.000715418 8.53708e-12 Final line search alpha, max atom move = 1 8.53708e-12 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74753 | 0.74753 | 0.74753 | 0.0 | 91.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016136 | 0.016136 | 0.016136 | 0.0 | 1.98 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.05 Other | | 0.05196 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12499 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12499 -508.04112 -508.04112 -0.52025457 -0.15548048 -0.49450522 -0.91077802 -508.04112 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 12499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12499 -508.04112 -508.04112 -0.52025457 -0.15548048 -0.49450522 -0.91077802 -508.04112 0 12500 -508.04112 -508.04112 0.16843734 0.33304109 0.16404488 0.0082260331 -508.04112 0 12600 -508.04112 -508.04112 0.00016775678 0.0001951562 2.8243482e-05 0.00027987065 -508.04112 0 12700 -508.04112 -508.04112 5.7286891e-07 1.8406118e-06 7.1100876e-08 -1.9310599e-07 -508.04112 0 12800 -508.04112 -508.04112 -3.5690526e-09 -2.3002702e-09 -1.5821884e-10 -8.2486688e-09 -508.04112 0 12900 -508.04112 -508.04112 7.444053e-10 8.0599976e-10 7.8164804e-09 -6.3892642e-09 -508.04112 0 12924 -508.04112 -508.04112 4.9655921e-09 3.106045e-09 6.4628341e-09 5.327897e-09 -508.04112 0 Loop time of 0.982074 on 1 procs for 425 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041115808 -508.041115813 -508.041115813 Force two-norm initial, final = 0.00087917 7.44147e-12 Force max component initial, final = 0.000718941 5.10157e-12 Final line search alpha, max atom move = 1 5.10157e-12 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89899 | 0.89899 | 0.89899 | 0.0 | 91.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020048 | 0.020048 | 0.020048 | 0.0 | 2.04 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.05 Other | | 0.06238 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12924 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12924 -508.04112 -508.04112 -0.52303868 -0.15592213 -0.49795918 -0.91523472 -508.04112 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 12924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12924 -508.04112 -508.04112 -0.52303868 -0.15592213 -0.49795918 -0.91523472 -508.04112 0 13000 -508.04112 -508.04112 -0.00083758322 0.0040001325 0.0027529496 -0.0092658317 -508.04112 0 13038 -508.04112 -508.04112 -0.00068760722 -0.0011950084 -0.0011494445 0.00028163124 -508.04112 0 Loop time of 0.25826 on 1 procs for 114 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 = -508.041116178 -508.041116184 -508.041116184 Force two-norm initial, final = 0.000883771 1.38069e-06 Force max component initial, final = 0.000722458 9.43303e-07 Final line search alpha, max atom move = 1 9.43303e-07 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23688 | 0.23688 | 0.23688 | 0.0 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050535 | 0.0050535 | 0.0050535 | 0.0 | 1.96 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.05 Other | | 0.01618 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13038 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13038 -508.04112 -508.04112 0.26127386 0.076876926 0.24829713 0.45864752 -508.04112 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 13038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13038 -508.04112 -508.04112 0.26127386 0.076876926 0.24829713 0.45864752 -508.04112 0 13100 -508.04112 -508.04112 0.00074878148 0.00347219 -0.0016095822 0.0003837366 -508.04112 0 13200 -508.04112 -508.04112 8.234473e-08 2.0709979e-07 1.3210559e-06 -1.2811215e-06 -508.04112 0 13300 -508.04112 -508.04112 -1.2596538e-09 -4.9619243e-09 -2.0439565e-09 3.2269194e-09 -508.04112 0 13395 -508.04112 -508.04112 -3.7366882e-10 -2.4848456e-09 2.6399101e-09 -1.276071e-09 -508.04112 0 Loop time of 0.795592 on 1 procs for 357 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041115928 -508.041115929 -508.041115929 Force two-norm initial, final = 0.000442269 3.50835e-12 Force max component initial, final = 0.000362042 2.08386e-12 Final line search alpha, max atom move = 1 2.08386e-12 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72981 | 0.72981 | 0.72981 | 0.0 | 91.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015694 | 0.015694 | 0.015694 | 0.0 | 1.97 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.06 Other | | 0.04956 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13395 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13395 -508.04112 -508.04112 0.26126236 0.077954228 0.24858217 0.45725069 -508.04112 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 13395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13395 -508.04112 -508.04112 0.26126236 0.077954228 0.24858217 0.45725069 -508.04112 0 13400 -508.04112 -508.04112 0.013201731 0.01366846 0.017811081 0.0081256511 -508.04112 0 13500 -508.04112 -508.04112 3.5105326e-05 5.175837e-05 4.8248955e-05 5.308653e-06 -508.04112 0 13600 -508.04112 -508.04112 -1.4335689e-07 -1.7791422e-07 -1.6936642e-08 -2.3521982e-07 -508.04112 0 13700 -508.04112 -508.04112 2.9914784e-09 3.4694354e-09 9.1195728e-09 -3.614573e-09 -508.04112 0 13800 -508.04112 -508.04112 -7.0163574e-09 -2.7609953e-09 -6.4832059e-09 -1.1804871e-08 -508.04112 0 13865 -508.04112 -508.04112 -2.7683119e-10 7.3802012e-10 1.9309617e-09 -3.4994754e-09 -508.04112 0 Loop time of 1.01991 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041115812 -508.041115813 -508.041115813 Force two-norm initial, final = 0.000441458 3.65064e-12 Force max component initial, final = 0.00036094 2.76238e-12 Final line search alpha, max atom move = 1 2.76238e-12 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93668 | 0.93668 | 0.93668 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019873 | 0.019873 | 0.019873 | 0.0 | 1.95 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.06 Other | | 0.06265 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13865 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13865 -508.04112 -508.04112 0.26056633 0.077843952 0.24771863 0.45613643 -508.04112 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 13865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13865 -508.04112 -508.04112 0.26056633 0.077843952 0.24771863 0.45613643 -508.04112 0 13900 -508.04112 -508.04112 -0.078464102 -0.078436248 -0.086570939 -0.070385118 -508.04112 0 14000 -508.04112 -508.04112 6.8737211e-07 4.8117786e-07 6.3726241e-07 9.4367607e-07 -508.04112 0 14100 -508.04112 -508.04112 -3.4915e-09 -2.7466525e-09 2.5549252e-09 -1.0282773e-08 -508.04112 0 14123 -508.04112 -508.04112 1.232573e-08 2.3188522e-08 5.7059991e-09 8.0826703e-09 -508.04112 0 Loop time of 0.568833 on 1 procs for 258 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041115834 -508.041115836 -508.041115836 Force two-norm initial, final = 0.000440307 3.31369e-11 Force max component initial, final = 0.00036006 1.83043e-11 Final line search alpha, max atom move = 1 1.83043e-11 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52195 | 0.52195 | 0.52195 | 0.0 | 91.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011175 | 0.011175 | 0.011175 | 0.0 | 1.96 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.06 Other | | 0.03529 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14123 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14123 -508.04112 -508.04112 -0.13017343 -0.038896096 -0.1237428 -0.2278814 -508.04112 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 14123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14123 -508.04112 -508.04112 -0.13017343 -0.038896096 -0.1237428 -0.2278814 -508.04112 0 14200 -508.04112 -508.04112 0.00025774982 -4.1504978e-05 6.9934553e-05 0.00074481988 -508.04112 0 14300 -508.04112 -508.04112 6.2875605e-08 2.81103e-07 2.1162208e-07 -3.0409827e-07 -508.04112 0 14400 -508.04112 -508.04112 -1.7173117e-08 -2.6759627e-08 -2.2825542e-09 -2.2477171e-08 -508.04112 0 14466 -508.04112 -508.04112 -1.7693933e-09 -2.3770265e-10 -3.5210787e-09 -1.5493986e-09 -508.04112 0 Loop time of 0.794387 on 1 procs for 343 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041115807 -508.041115807 -508.041115807 Force two-norm initial, final = 0.000219973 4.1515e-12 Force max component initial, final = 0.000179883 2.77943e-12 Final line search alpha, max atom move = 1 2.77943e-12 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72762 | 0.72762 | 0.72762 | 0.0 | 91.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015729 | 0.015729 | 0.015729 | 0.0 | 1.98 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.05 Other | | 0.05053 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14466 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14466 -508.04112 -508.04112 -0.13034675 -0.03892196 -0.12395853 -0.22815977 -508.04112 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 14466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14466 -508.04112 -508.04112 -0.13034675 -0.03892196 -0.12395853 -0.22815977 -508.04112 0 14500 -508.04112 -508.04112 -0.0064700423 -0.031628384 0.0008604786 0.011357778 -508.04112 0 14600 -508.04112 -508.04112 -2.2601583e-07 -1.2734818e-06 2.250548e-06 -1.6551137e-06 -508.04112 0 14700 -508.04112 -508.04112 6.5948293e-09 -5.3687186e-10 1.137727e-08 8.9440896e-09 -508.04112 0 14800 -508.04112 -508.04112 3.3403577e-09 -2.6153894e-09 9.0352793e-09 3.6011832e-09 -508.04112 0 14824 -508.04112 -508.04112 -2.9848045e-09 -3.8241878e-09 -2.7107185e-09 -2.4195071e-09 -508.04112 0 Loop time of 0.806441 on 1 procs for 358 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041115813 -508.041115813 -508.041115813 Force two-norm initial, final = 0.00022026 4.41344e-12 Force max component initial, final = 0.000180102 3.0187e-12 Final line search alpha, max atom move = 1 3.0187e-12 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73904 | 0.73904 | 0.73904 | 0.0 | 91.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016115 | 0.016115 | 0.016115 | 0.0 | 2.00 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.05 Other | | 0.05073 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14824 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14824 -508.04112 -508.04112 0.065200797 0.019467432 0.062008388 0.11412657 -508.04112 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 14824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14824 -508.04112 -508.04112 0.065200797 0.019467432 0.062008388 0.11412657 -508.04112 0 14830 -508.04112 -508.04112 -1.9074621e-05 -0.039688932 -0.021030946 0.060662654 -508.04112 0 Loop time of 0.011548 on 1 procs for 6 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041115806 -508.041115806 -508.041115806 Force two-norm initial, final = 0.000110175 6.00179e-05 Force max component initial, final = 9.0088e-05 4.78853e-05 Final line search alpha, max atom move = 1 4.78853e-05 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01071 | 0.01071 | 0.01071 | 0.0 | 92.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3447e-06 | 8.3447e-06 | 8.3447e-06 | 0.0 | 0.07 Other | | 0.0006158 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14830 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14830 -508.04112 -508.04112 0.065139864 -0.020227153 0.040924021 0.17472272 -508.04112 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: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 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 : 14830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14830 -508.04112 -508.04112 0.065139864 -0.020227153 0.040924021 0.17472272 -508.04112 0 14900 -508.04112 -508.04112 0.00044814655 0.0028055851 -4.3874049e-05 -0.0014172715 -508.04112 0 15000 -508.04112 -508.04112 3.4148755e-08 1.1045843e-07 -2.1988239e-07 2.1187023e-07 -508.04112 0 15100 -508.04112 -508.04112 -9.7798037e-10 -3.9875392e-10 -1.8514864e-08 1.5979677e-08 -508.04112 0 15200 -508.04112 -508.04112 -1.1487919e-10 -2.2603804e-10 1.6758634e-09 -1.7944629e-09 -508.04112 0 Loop time of 0.809801 on 1 procs for 370 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.041115807 -508.041115807 -508.041115807 Force two-norm initial, final = 0.00014753 2.67006e-12 Force max component initial, final = 0.000137921 1.41649e-12 Final line search alpha, max atom move = 1 1.41649e-12 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74318 | 0.74318 | 0.74318 | 0.0 | 91.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015814 | 0.015814 | 0.015814 | 0.0 | 1.95 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.05 Other | | 0.0503 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37374 ave 37374 max 37374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37374 Ave neighs/atom = 322.19 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:35 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 Created orthogonal box = (0 0 0) to (4.3088 2.48769 117.809) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74507 4.97537 6.09356 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 1 1 25 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) = 4.417 | 4.417 | 4.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -507.54872 -507.54872 2993.8544 -1944.2483 -1944.2483 12870.06 -507.54872 0 100 -507.93564 -507.93564 -19.968708 -21.857494 4.2932139 -42.341844 -507.93564 0 200 -507.93906 -507.93906 -8.0259711 -13.199713 6.8618789 -17.740079 -507.93906 0 300 -507.93942 -507.93942 -8.0191102 -6.1507143 -12.486005 -5.4206113 -507.93942 0 400 -507.93942 -507.93942 0.84960002 -0.63798443 7.2248654 -4.0380809 -507.93942 0 500 -508.4546 -508.4546 904.16547 -831.84977 1120.6315 2423.7147 -508.4546 0 600 -508.61881 -508.61881 354.1647 1059.2633 -4.3180269 7.548782 -508.61881 0 700 -508.65297 -508.65297 1238.9902 1309.63 2197.5561 209.78467 -508.65297 0 800 -508.66688 -508.66688 -205.56023 -214.54672 29.942784 -432.07674 -508.66688 0 900 -508.68185 -508.68185 -291.07777 -442.36297 -117.03478 -313.83556 -508.68185 0 1000 -508.68259 -508.68259 58.812009 60.935296 3.8185394 111.68219 -508.68259 0 1100 -508.6828 -508.6828 -30.812189 -0.76728669 -52.758576 -38.910704 -508.6828 0 1200 -508.68288 -508.68288 -65.37125 -50.197642 -85.318937 -60.597171 -508.68288 0 1300 -508.68289 -508.68289 -0.0047292463 0.15616027 -0.38858337 0.21823536 -508.68289 0 1400 -508.6829 -508.6829 -0.68565484 0.083643277 -1.0329792 -1.1076286 -508.6829 0 1500 -508.6829 -508.6829 0.12606348 1.0774766 -2.2057209 1.5064347 -508.6829 0 1600 -508.6829 -508.6829 -0.5344605 -0.28488807 -0.37401824 -0.94447517 -508.6829 0 1700 -508.6829 -508.6829 0.19037791 0.27387259 -0.054747356 0.35200849 -508.6829 0 1800 -508.6829 -508.6829 -0.0023354269 0.020196983 0.051491431 -0.078694695 -508.6829 0 1900 -508.6829 -508.6829 -0.00021039455 -0.00067597674 -0.0016686319 0.001713425 -508.6829 0 2000 -508.6829 -508.6829 -0.014980313 -0.039264756 0.0151929 -0.020869085 -508.6829 0 2100 -508.6829 -508.6829 -0.00010367574 0.00051291589 -0.0024417155 0.0016177724 -508.6829 0 2200 -508.6829 -508.6829 -9.267602e-06 8.1939022e-05 -2.5009649e-05 -8.4732179e-05 -508.6829 0 2300 -508.6829 -508.6829 2.2929937e-06 3.560533e-06 4.1000513e-06 -7.8160307e-07 -508.6829 0 2400 -508.6829 -508.6829 -3.5013648e-08 -4.449555e-08 -2.858733e-08 -3.1958063e-08 -508.6829 0 2500 -508.6829 -508.6829 3.2609955e-08 2.4030155e-08 4.7570783e-08 2.6228928e-08 -508.6829 0 2600 -508.6829 -508.6829 1.5048592e-09 -9.6290501e-09 -1.3588838e-08 2.7732466e-08 -508.6829 0 2700 -508.6829 -508.6829 -8.1000265e-09 -8.5397231e-09 -1.2936865e-08 -2.8234916e-09 -508.6829 0 2759 -508.6829 -508.6829 -4.5503028e-09 2.2704352e-09 -1.2726868e-08 -3.1944753e-09 -508.6829 0 Loop time of 6.15465 on 1 procs for 2759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.54871834 -508.682896489 -508.682896489 Force two-norm initial, final = 11.5076 1.1495e-11 Force max component initial, final = 10.1438 1.00546e-11 Final line search alpha, max atom move = 1 1.00546e-11 Iterations, force evaluations = 2759 5516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1689 | 5.1689 | 5.1689 | 0.0 | 83.98 Neigh | 0.48808 | 0.48808 | 0.48808 | 0.0 | 7.93 Comm | 0.14285 | 0.14285 | 0.14285 | 0.0 | 2.32 Output | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3542 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37102 ave 37102 max 37102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37102 Ave neighs/atom = 319.845 Neighbor list builds = 614 Dangerous builds = 345 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2759 -508.52597 -508.52597 317.8584 -4346.0212 4454.9131 844.68335 -508.52597 0 2800 -508.54318 -508.54318 -127.97002 -183.23009 -108.08638 -92.593588 -508.54318 0 2900 -508.54447 -508.54447 -60.743672 -102.63406 -73.129205 -6.4677477 -508.54447 0 3000 -508.54483 -508.54483 -38.366687 -65.258739 -83.805393 33.96407 -508.54483 0 3100 -508.54512 -508.54512 -27.828833 -50.48251 -53.548903 20.544914 -508.54512 0 3200 -508.54526 -508.54526 14.708614 46.742102 7.483039 -10.0993 -508.54526 0 3300 -508.54541 -508.54541 -22.400092 -35.148441 -29.463286 -2.5885505 -508.54541 0 3400 -508.54545 -508.54545 7.4442641 13.673794 12.316251 -3.6572534 -508.54545 0 3500 -508.54546 -508.54546 3.9436144 4.5304559 4.8573226 2.4430646 -508.54546 0 3600 -508.54547 -508.54547 -2.7740789 -3.2872726 -2.2874828 -2.7474813 -508.54547 0 3700 -508.54547 -508.54547 -1.712573 -1.2229595 -0.84474832 -3.0700113 -508.54547 0 3800 -508.54547 -508.54547 -1.1969399 -1.8128087 -0.45490349 -1.3231074 -508.54547 0 3900 -508.54547 -508.54547 0.074538058 -0.012125664 -0.0221351 0.25787494 -508.54547 0 4000 -508.54547 -508.54547 0.18068831 0.22212725 0.14024813 0.17968955 -508.54547 0 4100 -508.54547 -508.54547 -0.064386492 -0.076355766 0.017291485 -0.13409519 -508.54547 0 4200 -508.54547 -508.54547 -0.026847739 -0.020796444 0.077424346 -0.13717112 -508.54547 0 4300 -508.54547 -508.54547 -0.069338434 -0.071030253 -0.059081618 -0.077903431 -508.54547 0 4400 -508.54547 -508.54547 -0.0026320715 -0.0035843327 -0.00086501496 -0.0034468668 -508.54547 0 4500 -508.54547 -508.54547 -3.4145235e-05 -3.7696222e-05 -2.4498034e-05 -4.0241449e-05 -508.54547 0 4600 -508.54547 -508.54547 -0.00021497867 -0.00030471013 -5.9159864e-05 -0.00028106601 -508.54547 0 4700 -508.54547 -508.54547 -3.6913368e-06 -3.6422882e-06 -3.7032377e-06 -3.7284845e-06 -508.54547 0 4800 -508.54547 -508.54547 -2.7086135e-07 -2.4249282e-07 -6.4902295e-07 7.8931716e-08 -508.54547 0 4900 -508.54547 -508.54547 -8.7006216e-10 4.1304904e-09 -1.5623997e-08 8.8833199e-09 -508.54547 0 4993 -508.54547 -508.54547 -8.9683555e-09 7.5356268e-09 -9.4252077e-09 -2.5015486e-08 -508.54547 0 Loop time of 5.59629 on 1 procs for 2234 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.525969831 -508.54546797 -508.54546797 Force two-norm initial, final = 4.95577 2.80904e-11 Force max component initial, final = 3.51197 1.97182e-11 Final line search alpha, max atom move = 1 1.97182e-11 Iterations, force evaluations = 2234 4468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5948 | 4.5948 | 4.5948 | 0.0 | 82.10 Neigh | 0.54756 | 0.54756 | 0.54756 | 0.0 | 9.78 Comm | 0.13253 | 0.13253 | 0.13253 | 0.0 | 2.37 Output | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3208 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37334 ave 37334 max 37334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37334 Ave neighs/atom = 321.845 Neighbor list builds = 633 Dangerous builds = 410 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4993 -508.28122 -508.28122 737.10118 341.85591 351.03854 1518.4091 -508.28122 0 5000 -508.28361 -508.28361 -35.457495 -23.791044 -24.554274 -58.027168 -508.28361 0 5100 -508.28646 -508.28646 36.26051 82.043305 23.77841 2.9598165 -508.28646 0 5200 -508.28664 -508.28664 -15.614558 -28.073595 -25.892261 7.1221833 -508.28664 0 5300 -508.28666 -508.28666 -5.4056842 -8.9499306 -12.737626 5.4705039 -508.28666 0 5400 -508.28667 -508.28667 -1.0991046 -1.859941 -0.7793111 -0.65806171 -508.28667 0 5500 -508.28667 -508.28667 -0.40096063 -0.12708864 -0.67069943 -0.40509382 -508.28667 0 5600 -508.28667 -508.28667 0.45614075 0.1776211 0.26912138 0.92167975 -508.28667 0 5700 -508.28667 -508.28667 -0.079932352 -1.9161408 1.3806726 0.29567109 -508.28667 0 5800 -508.28667 -508.28667 0.0021867017 0.015788824 3.2928203e-05 -0.0092616475 -508.28667 0 5900 -508.28667 -508.28667 0.00016658705 0.00025569144 8.2260381e-05 0.00016180935 -508.28667 0 6000 -508.28667 -508.28667 4.2297145e-07 5.0543602e-07 5.2695246e-07 2.3652587e-07 -508.28667 0 6100 -508.28667 -508.28667 -2.3799705e-09 -9.250081e-09 3.2288366e-09 -1.1186673e-09 -508.28667 0 6200 -508.28667 -508.28667 2.5670409e-09 7.6653981e-09 4.2985015e-09 -4.2627769e-09 -508.28667 0 6300 -508.28667 -508.28667 -4.026654e-09 3.5532242e-09 -3.7242381e-09 -1.1908948e-08 -508.28667 0 Loop time of 3.19885 on 1 procs for 1307 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -508.281224408 -508.286668437 -508.286668437 Force two-norm initial, final = 1.26667 1.03126e-11 Force max component initial, final = 1.19728 9.38949e-12 Final line search alpha, max atom move = 1 9.38949e-12 Iterations, force evaluations = 1307 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6847 | 2.6847 | 2.6847 | 0.0 | 83.93 Neigh | 0.25781 | 0.25781 | 0.25781 | 0.0 | 8.06 Comm | 0.072683 | 0.072683 | 0.072683 | 0.0 | 2.27 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Modify | 0.0015707 | 0.0015707 | 0.0015707 | 0.0 | 0.05 Other | | 0.1818 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37222 ave 37222 max 37222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37222 Ave neighs/atom = 320.879 Neighbor list builds = 298 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6300 -507.90819 -507.90819 1016.3173 -2048.3272 3451.9028 1645.3762 -507.90819 0 6400 -507.92554 -507.92554 -10.862473 -1.9807474 -19.167246 -11.439426 -507.92554 0 6500 -507.92557 -507.92557 -0.83201267 -1.9317477 -1.7532288 1.1889385 -507.92557 0 6600 -507.92557 -507.92557 1.0066077 -0.98932835 2.1304549 1.8786964 -507.92557 0 6700 -507.92557 -507.92557 -0.00075933137 -0.018266372 -0.031973287 0.047961665 -507.92557 0 6800 -507.92557 -507.92557 -0.00019545336 -0.0017800445 -0.0010342133 0.0022278977 -507.92557 0 6900 -507.92557 -507.92557 1.7094848e-06 -4.4303774e-06 1.1038653e-05 -1.4798211e-06 -507.92557 0 7000 -507.92557 -507.92557 7.8902071e-09 1.2035924e-08 -5.6076341e-08 6.7711038e-08 -507.92557 0 7100 -507.92557 -507.92557 4.2160755e-10 -4.0063059e-10 -6.6700271e-09 8.3354804e-09 -507.92557 0 7145 -507.92557 -507.92557 1.1186912e-09 1.7017374e-10 8.8766816e-10 2.2982316e-09 -507.92557 0 Loop time of 1.9934 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.9081893 -507.925572972 -507.925572972 Force two-norm initial, final = 3.4634 3.0869e-12 Force max component initial, final = 2.72381 1.81398e-12 Final line search alpha, max atom move = 1 1.81398e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7736 | 1.7736 | 1.7736 | 0.0 | 88.97 Neigh | 0.057716 | 0.057716 | 0.057716 | 0.0 | 2.90 Comm | 0.040868 | 0.040868 | 0.040868 | 0.0 | 2.05 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.05 Other | | 0.12 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37306 ave 37306 max 37306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37306 Ave neighs/atom = 321.603 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7145 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7145 -507.92538 -507.92538 0.014768343 -1.261891 0.94663881 0.35955725 -507.92538 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 7145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7145 -507.92538 -507.92538 0.014768343 -1.261891 0.94663881 0.35955725 -507.92538 0 7200 -507.92538 -507.92538 0.23208078 0.42601876 -0.076994385 0.34721797 -507.92538 0 7300 -507.92538 -507.92538 -0.00079879062 0.0015688295 -0.0026790753 -0.001286126 -507.92538 0 7400 -507.92538 -507.92538 3.8882136e-07 1.7900842e-06 -2.210042e-06 1.586422e-06 -507.92538 0 7500 -507.92538 -507.92538 3.6834985e-07 4.5860282e-07 2.7852573e-07 3.6792099e-07 -507.92538 0 7542 -507.92538 -507.92538 9.0577946e-09 1.1014943e-08 9.1211166e-09 7.037324e-09 -507.92538 0 Loop time of 0.886697 on 1 procs for 397 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925379433 -507.92537952 -507.92537952 Force two-norm initial, final = 0.00174568 1.37325e-11 Force max component initial, final = 0.000996493 8.69831e-12 Final line search alpha, max atom move = 1 8.69831e-12 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81475 | 0.81475 | 0.81475 | 0.0 | 91.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017154 | 0.017154 | 0.017154 | 0.0 | 1.93 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.05 Other | | 0.05423 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7542 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7542 -507.92532 -507.92532 -0.44810771 -0.63072958 0.16692896 -0.8805225 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 7542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7542 -507.92532 -507.92532 -0.44810771 -0.63072958 0.16692896 -0.8805225 -507.92532 0 7600 -507.92532 -507.92532 -0.024048483 0.14644199 -0.14502656 -0.073560886 -507.92532 0 7700 -507.92532 -507.92532 -0.010662696 0.0043953523 -0.0092161243 -0.027167317 -507.92532 0 7800 -507.92532 -507.92532 -8.9481183e-05 -8.8173435e-05 -8.8247967e-05 -9.2022145e-05 -507.92532 0 7900 -507.92532 -507.92532 -3.2480501e-07 3.8386367e-07 -1.1388331e-06 -2.194456e-07 -507.92532 0 8000 -507.92532 -507.92532 6.1631818e-08 5.9373891e-08 1.057876e-07 1.9733969e-08 -507.92532 0 8006 -507.92532 -507.92532 2.220569e-09 1.0378663e-09 9.4258697e-10 4.6812538e-09 -507.92532 0 Loop time of 1.03557 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316222 -507.925316303 -507.925316303 Force two-norm initial, final = 0.0014187 1.04413e-11 Force max component initial, final = 0.000695333 3.6967e-12 Final line search alpha, max atom move = 1 3.6967e-12 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95131 | 0.95131 | 0.95131 | 0.0 | 91.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020048 | 0.020048 | 0.020048 | 0.0 | 1.94 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.05 Other | | 0.06354 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8006 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8006 -507.92538 -507.92538 -0.91011878 0.003392768 -0.61294528 -2.1208038 -507.92538 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 8006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8006 -507.92538 -507.92538 -0.91011878 0.003392768 -0.61294528 -2.1208038 -507.92538 0 8100 -507.92538 -507.92538 -0.029564376 0.00078559276 -0.046893661 -0.042585061 -507.92538 0 8200 -507.92538 -507.92538 -0.00014372447 0.00020190446 -0.00059078084 -4.2297032e-05 -507.92538 0 8300 -507.92538 -507.92538 -1.8040415e-05 -2.6658396e-05 -6.4691439e-06 -2.0993706e-05 -507.92538 0 8400 -507.92538 -507.92538 -4.4056804e-09 -3.6443766e-09 5.5511226e-09 -1.5123787e-08 -507.92538 0 8500 -507.92538 -507.92538 2.7138622e-09 8.3481033e-11 1.9526925e-09 6.1054131e-09 -507.92538 0 8557 -507.92538 -507.92538 -3.6900296e-10 -2.7094977e-09 5.2618494e-10 1.0763039e-09 -507.92538 0 Loop time of 1.25163 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925383206 -507.925383296 -507.925383296 Force two-norm initial, final = 0.00209119 2.75095e-12 Force max component initial, final = 0.00167476 2.13964e-12 Final line search alpha, max atom move = 1 2.13964e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.149 | 1.149 | 1.149 | 0.0 | 91.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024553 | 0.024553 | 0.024553 | 0.0 | 1.96 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.05 Other | | 0.0773 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8557 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8557 -507.92533 -507.92533 0.51271879 -0.080885482 0.40405148 1.2149904 -507.92533 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 8557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8557 -507.92533 -507.92533 0.51271879 -0.080885482 0.40405148 1.2149904 -507.92533 0 8600 -507.92533 -507.92533 0.021409 -0.2928887 0.30621832 0.050897384 -507.92533 0 8700 -507.92533 -507.92533 -2.4896586e-05 7.5263447e-05 3.7487426e-05 -0.00018744063 -507.92533 0 8800 -507.92533 -507.92533 1.3983117e-07 2.9617178e-07 2.552893e-07 -1.3196756e-07 -507.92533 0 8900 -507.92533 -507.92533 7.5444624e-09 3.8055663e-08 -4.1448207e-09 -1.1277455e-08 -507.92533 0 8923 -507.92533 -507.92533 1.4186044e-09 -2.2208176e-09 1.1777086e-09 5.2989222e-09 -507.92533 0 Loop time of 0.799457 on 1 procs for 366 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.9253335 -507.925333523 -507.925333523 Force two-norm initial, final = 0.00117172 6.88369e-12 Force max component initial, final = 0.000959455 4.18446e-12 Final line search alpha, max atom move = 1 4.18446e-12 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73408 | 0.73408 | 0.73408 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01552 | 0.01552 | 0.01552 | 0.0 | 1.94 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.06 Other | | 0.04932 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8923 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8923 -507.92532 -507.92532 0.39706477 0.077395097 0.20900927 0.90478996 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 8923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8923 -507.92532 -507.92532 0.39706477 0.077395097 0.20900927 0.90478996 -507.92532 0 9000 -507.92532 -507.92532 0.0040230742 0.015335291 -0.0018623626 -0.0014037058 -507.92532 0 9100 -507.92532 -507.92532 -0.00084048935 -0.0012527066 -0.00085406239 -0.00041469904 -507.92532 0 9200 -507.92532 -507.92532 2.415734e-06 3.4484154e-06 1.4491286e-06 2.3496578e-06 -507.92532 0 9300 -507.92532 -507.92532 -3.9476613e-08 -1.2120965e-07 -3.5274863e-08 3.8054679e-08 -507.92532 0 9400 -507.92532 -507.92532 -5.6944017e-10 1.4472769e-09 -6.7319955e-09 3.5763981e-09 -507.92532 0 9422 -507.92532 -507.92532 -1.3030181e-09 -4.2890222e-10 -2.0612644e-09 -1.4188876e-09 -507.92532 0 Loop time of 1.12111 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316282 -507.925316303 -507.925316303 Force two-norm initial, final = 0.000930243 2.5857e-12 Force max component initial, final = 0.000714496 1.62774e-12 Final line search alpha, max atom move = 1 1.62774e-12 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0289 | 1.0289 | 1.0289 | 0.0 | 91.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021988 | 0.021988 | 0.021988 | 0.0 | 1.96 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.05 Other | | 0.06953 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9422 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9422 -507.92533 -507.92533 0.28159696 0.23606126 0.014032186 0.59469745 -507.92533 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 9422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9422 -507.92533 -507.92533 0.28159696 0.23606126 0.014032186 0.59469745 -507.92533 0 9500 -507.92533 -507.92533 0.0016949983 0.0024179808 0.00096832768 0.0016986865 -507.92533 0 9600 -507.92533 -507.92533 1.7820772e-05 3.5951242e-05 2.1254769e-05 -3.7436935e-06 -507.92533 0 9700 -507.92533 -507.92533 2.3517836e-08 4.9247868e-07 6.1337601e-07 -1.0353012e-06 -507.92533 0 9789 -507.92533 -507.92533 -8.3644655e-08 -8.6469386e-08 -3.2756075e-08 -1.3170851e-07 -507.92533 0 Loop time of 0.834636 on 1 procs for 367 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925331614 -507.925331635 -507.925331635 Force two-norm initial, final = 0.000755313 1.29594e-10 Force max component initial, final = 0.000469622 1.04008e-10 Final line search alpha, max atom move = 1 1.04008e-10 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76579 | 0.76579 | 0.76579 | 0.0 | 91.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01676 | 0.01676 | 0.01676 | 0.0 | 2.01 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.05 Other | | 0.05156 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9789 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9789 -507.92532 -507.92532 -0.12641954 -0.13788225 0.017362322 -0.25873868 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 9789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9789 -507.92532 -507.92532 -0.12641954 -0.13788225 0.017362322 -0.25873868 -507.92532 0 9800 -507.92532 -507.92532 0.16154908 0.028965725 0.36409769 0.09158381 -507.92532 0 9900 -507.92532 -507.92532 -0.00022060701 -0.00033860498 4.6352104e-05 -0.00036956815 -507.92532 0 10000 -507.92532 -507.92532 1.6694063e-06 -1.2399388e-06 4.6579958e-06 1.5901618e-06 -507.92532 0 10100 -507.92532 -507.92532 -2.0946265e-08 -3.1112351e-08 -9.604006e-09 -2.2122436e-08 -507.92532 0 10179 -507.92532 -507.92532 1.1022109e-09 -4.6378922e-09 -1.7729577e-09 9.7174828e-09 -507.92532 0 Loop time of 0.887284 on 1 procs for 390 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925319895 -507.9253199 -507.9253199 Force two-norm initial, final = 0.000364076 9.43399e-12 Force max component initial, final = 0.000204321 7.67372e-12 Final line search alpha, max atom move = 1 7.67372e-12 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8146 | 0.8146 | 0.8146 | 0.0 | 91.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017414 | 0.017414 | 0.017414 | 0.0 | 1.96 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.06 Other | | 0.05463 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10179 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10179 -507.92532 -507.92532 -0.15527872 -0.098204318 -0.031379405 -0.33625243 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 10179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10179 -507.92532 -507.92532 -0.15527872 -0.098204318 -0.031379405 -0.33625243 -507.92532 0 10200 -507.92532 -507.92532 0.041009186 0.0859191 -0.0075900967 0.044698553 -507.92532 0 10300 -507.92532 -507.92532 0.0019219433 0.002382147 0.0033826141 1.0687566e-06 -507.92532 0 10400 -507.92532 -507.92532 1.6311862e-07 -3.8924482e-06 5.4353966e-06 -1.0535925e-06 -507.92532 0 10500 -507.92532 -507.92532 -1.4314749e-08 -2.5615065e-09 1.7028078e-08 -5.741082e-08 -507.92532 0 10600 -507.92532 -507.92532 3.2503586e-09 3.4029106e-09 3.2011623e-09 3.147003e-09 -507.92532 0 Loop time of 0.911047 on 1 procs for 421 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316298 -507.925316303 -507.925316303 Force two-norm initial, final = 0.000395135 4.77661e-12 Force max component initial, final = 0.000265532 2.68722e-12 Final line search alpha, max atom move = 1 2.68722e-12 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8375 | 0.8375 | 0.8375 | 0.0 | 91.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017715 | 0.017715 | 0.017715 | 0.0 | 1.94 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.06 Other | | 0.05523 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10600 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10600 -507.92532 -507.92532 -0.18414076 -0.058533121 -0.080117388 -0.41377176 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 10600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10600 -507.92532 -507.92532 -0.18414076 -0.058533121 -0.080117388 -0.41377176 -507.92532 0 10700 -507.92532 -507.92532 5.4980295e-05 7.1861006e-05 2.321932e-05 6.9860561e-05 -507.92532 0 10800 -507.92532 -507.92532 2.195286e-07 5.897915e-07 -1.5985914e-07 2.2865342e-07 -507.92532 0 10898 -507.92532 -507.92532 9.2405047e-09 7.3236554e-09 1.446595e-08 5.931909e-09 -507.92532 0 Loop time of 0.691082 on 1 procs for 298 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925320839 -507.925320844 -507.925320844 Force two-norm initial, final = 0.000439317 1.46557e-11 Force max component initial, final = 0.000326748 1.14235e-11 Final line search alpha, max atom move = 1 1.14235e-11 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63392 | 0.63392 | 0.63392 | 0.0 | 91.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013632 | 0.013632 | 0.013632 | 0.0 | 1.97 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.05 Other | | 0.0431 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10898 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10898 -507.92532 -507.92532 0.095666127 0.024304067 0.046155506 0.21653881 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10898 -507.92532 -507.92532 0.095666127 0.024304067 0.046155506 0.21653881 -507.92532 0 10900 -507.92532 -507.92532 0.087127264 0.26728151 0.21337489 -0.21927461 -507.92532 0 11000 -507.92532 -507.92532 3.6642778e-05 0.00034593041 -0.00053257963 0.00029657756 -507.92532 0 11100 -507.92532 -507.92532 -3.6932724e-07 -2.2567972e-06 1.368369e-06 -2.1955348e-07 -507.92532 0 11160 -507.92532 -507.92532 -3.9525937e-08 5.5366498e-08 -1.3099888e-07 -4.2945428e-08 -507.92532 0 Loop time of 0.596335 on 1 procs for 262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925317555 -507.925317557 -507.925317557 Force two-norm initial, final = 0.000225971 1.18068e-10 Force max component initial, final = 0.000170997 1.03447e-10 Final line search alpha, max atom move = 1 1.03447e-10 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54769 | 0.54769 | 0.54769 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011523 | 0.011523 | 0.011523 | 0.0 | 1.93 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.05 Other | | 0.03674 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11160 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11160 -507.92532 -507.92532 0.088450821 0.034222358 0.033967093 0.19716301 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 11160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11160 -507.92532 -507.92532 0.088450821 0.034222358 0.033967093 0.19716301 -507.92532 0 11200 -507.92532 -507.92532 -0.0319169 -0.028221056 -0.022277855 -0.04525179 -507.92532 0 11300 -507.92532 -507.92532 -1.7792263e-06 2.5575277e-05 -2.3518877e-05 -7.3940783e-06 -507.92532 0 11400 -507.92532 -507.92532 -6.3230482e-08 -2.0729607e-07 -2.0744848e-08 3.8349475e-08 -507.92532 0 11500 -507.92532 -507.92532 8.9296823e-10 1.4997586e-09 4.8968786e-10 6.8945823e-10 -507.92532 0 11503 -507.92532 -507.92532 2.7541766e-09 -4.4294563e-09 1.4139841e-08 -1.4478553e-09 -507.92532 0 Loop time of 0.757928 on 1 procs for 343 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316302 -507.925316303 -507.925316303 Force two-norm initial, final = 0.000213602 1.18518e-11 Force max component initial, final = 0.000155696 1.1166e-11 Final line search alpha, max atom move = 1 1.1166e-11 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69617 | 0.69617 | 0.69617 | 0.0 | 91.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014708 | 0.014708 | 0.014708 | 0.0 | 1.94 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.05 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.05 Other | | 0.04624 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11503 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11503 -507.92532 -507.92532 0.081236698 0.044141823 0.021785152 0.17778312 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 11503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11503 -507.92532 -507.92532 0.081236698 0.044141823 0.021785152 0.17778312 -507.92532 0 11600 -507.92532 -507.92532 0.0020324091 -0.0013638605 0.0042661587 0.0031949293 -507.92532 0 11700 -507.92532 -507.92532 4.4728909e-07 4.4566832e-07 4.3103471e-07 4.6516423e-07 -507.92532 0 11800 -507.92532 -507.92532 1.3187637e-08 4.9602171e-08 -1.9964302e-08 9.9250419e-09 -507.92532 0 11867 -507.92532 -507.92532 1.6682291e-09 4.8915456e-09 5.1631447e-10 -4.0317281e-10 -507.92532 0 Loop time of 0.819876 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925317083 -507.925317084 -507.925317084 Force two-norm initial, final = 0.000202528 4.32008e-12 Force max component initial, final = 0.000140392 3.86277e-12 Final line search alpha, max atom move = 1 3.86277e-12 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75351 | 0.75351 | 0.75351 | 0.0 | 91.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016081 | 0.016081 | 0.016081 | 0.0 | 1.96 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.05 Other | | 0.04982 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11867 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11867 -507.92532 -507.92532 -0.039720677 -0.023312598 -0.0093698069 -0.086479627 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 11867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11867 -507.92532 -507.92532 -0.039720677 -0.023312598 -0.0093698069 -0.086479627 -507.92532 0 11900 -507.92532 -507.92532 -0.035444538 -0.033999529 -0.036855265 -0.03547882 -507.92532 0 11932 -507.92532 -507.92532 -7.6152105e-05 -0.00058100166 -0.00041714074 0.00076968608 -507.92532 0 Loop time of 0.147945 on 1 procs for 65 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316439 -507.925316439 -507.925316439 Force two-norm initial, final = 0.000100001 1.56203e-06 Force max component initial, final = 6.82914e-05 6.07807e-07 Final line search alpha, max atom move = 1 6.07807e-07 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13596 | 0.13596 | 0.13596 | 0.0 | 91.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028605 | 0.0028605 | 0.0028605 | 0.0 | 1.93 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.05 Other | | 0.009025 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11932 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11932 -507.92532 -507.92532 -0.041598127 -0.021411708 -0.012831295 -0.090551377 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 11932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11932 -507.92532 -507.92532 -0.041598127 -0.021411708 -0.012831295 -0.090551377 -507.92532 0 12000 -507.92532 -507.92532 0.00030253375 0.00037752292 0.00020093348 0.00032914484 -507.92532 0 12100 -507.92532 -507.92532 3.6030022e-08 6.8191788e-07 -7.6801572e-07 1.9418791e-07 -507.92532 0 12200 -507.92532 -507.92532 -8.0155518e-09 -1.2205769e-08 -1.2471991e-08 6.311046e-10 -507.92532 0 12241 -507.92532 -507.92532 -2.2357738e-09 -3.168739e-09 3.2356401e-09 -6.7742226e-09 -507.92532 0 Loop time of 0.696235 on 1 procs for 309 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316303 -507.925316303 -507.925316303 Force two-norm initial, final = 0.000102289 7.06435e-12 Force max component initial, final = 7.15068e-05 5.34948e-12 Final line search alpha, max atom move = 1 5.34948e-12 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63916 | 0.63916 | 0.63916 | 0.0 | 91.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013666 | 0.013666 | 0.013666 | 0.0 | 1.96 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.06 Other | | 0.04296 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12241 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12241 -507.92532 -507.92532 -0.043325019 -0.018349247 -0.015459524 -0.096166286 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 12241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12241 -507.92532 -507.92532 -0.043325019 -0.018349247 -0.015459524 -0.096166286 -507.92532 0 12300 -507.92532 -507.92532 0.0018083012 0.0017419518 0.0017521944 0.0019307573 -507.92532 0 12400 -507.92532 -507.92532 6.9549649e-08 -6.9882993e-08 1.0881334e-08 2.6765061e-07 -507.92532 0 12500 -507.92532 -507.92532 -4.1929472e-08 -4.2658701e-08 -5.5915928e-08 -2.7213786e-08 -507.92532 0 12600 -507.92532 -507.92532 4.7241129e-09 9.937773e-10 1.2871101e-09 1.1891451e-08 -507.92532 0 12700 -507.92532 -507.92532 -3.6595323e-10 3.5541869e-09 1.0002404e-10 -4.7520706e-09 -507.92532 0 12722 -507.92532 -507.92532 -1.071294e-10 -1.4678983e-09 -7.4678083e-10 1.8932909e-09 -507.92532 0 Loop time of 1.07883 on 1 procs for 481 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316675 -507.925316676 -507.925316676 Force two-norm initial, final = 0.000105355 2.36642e-12 Force max component initial, final = 7.59408e-05 1.4951e-12 Final line search alpha, max atom move = 1 1.4951e-12 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99106 | 0.99106 | 0.99106 | 0.0 | 91.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020841 | 0.020841 | 0.020841 | 0.0 | 1.93 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.05 Other | | 0.06625 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12722 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12722 -507.92532 -507.92532 0.021887854 0.0088652628 0.0081107619 0.048687538 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 12722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12722 -507.92532 -507.92532 0.021887854 0.0088652628 0.0081107619 0.048687538 -507.92532 0 12800 -507.92532 -507.92532 -1.3726788e-06 -1.5300265e-05 -1.1917797e-05 2.3100025e-05 -507.92532 0 12900 -507.92532 -507.92532 1.3099815e-07 1.8409202e-07 8.9470974e-08 1.1943146e-07 -507.92532 0 12968 -507.92532 -507.92532 7.7149935e-08 4.6819874e-08 -6.4224268e-08 2.488542e-07 -507.92532 0 Loop time of 0.569786 on 1 procs for 246 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316426 -507.925316426 -507.925316426 Force two-norm initial, final = 5.30367e-05 2.0676e-10 Force max component initial, final = 3.84477e-05 1.96516e-10 Final line search alpha, max atom move = 1 1.96516e-10 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5227 | 0.5227 | 0.5227 | 0.0 | 91.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01119 | 0.01119 | 0.01119 | 0.0 | 1.96 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.05 Other | | 0.03555 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12968 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12968 -507.92532 -507.92532 0.021435815 0.0094837277 0.0073490334 0.047474683 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 12968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12968 -507.92532 -507.92532 0.021435815 0.0094837277 0.0073490334 0.047474683 -507.92532 0 13000 -507.92532 -507.92532 -0.0011844885 -0.00066936631 -0.0005813853 -0.002302714 -507.92532 0 13100 -507.92532 -507.92532 -1.6406438e-05 4.6266105e-06 -2.6736686e-05 -2.7109238e-05 -507.92532 0 13200 -507.92532 -507.92532 6.3227106e-08 1.310469e-07 -1.1744857e-08 7.0379279e-08 -507.92532 0 13300 -507.92532 -507.92532 6.6730094e-09 1.1774178e-08 3.7626637e-09 4.4821871e-09 -507.92532 0 13315 -507.92532 -507.92532 2.3130485e-09 2.3755129e-09 2.4061939e-09 2.1574387e-09 -507.92532 0 Loop time of 0.79704 on 1 procs for 347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316303 -507.925316303 -507.925316303 Force two-norm initial, final = 5.23213e-05 3.58217e-12 Force max component initial, final = 3.74899e-05 1.90013e-12 Final line search alpha, max atom move = 1 1.90013e-12 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73126 | 0.73126 | 0.73126 | 0.0 | 91.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01545 | 0.01545 | 0.01545 | 0.0 | 1.94 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.05 Other | | 0.04981 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13315 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13315 -507.92532 -507.92532 0.020985668 0.010105222 0.0065878441 0.046263938 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 13315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13315 -507.92532 -507.92532 0.020985668 0.010105222 0.0065878441 0.046263938 -507.92532 0 13400 -507.92532 -507.92532 4.7622722e-05 7.1765943e-05 0.00020184874 -0.00013074652 -507.92532 0 13417 -507.92532 -507.92532 -7.2673086e-06 3.0411219e-05 -7.6227861e-07 -5.1450866e-05 -507.92532 0 Loop time of 0.223883 on 1 procs for 102 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316308 -507.925316308 -507.925316308 Force two-norm initial, final = 5.16292e-05 4.99765e-08 Force max component initial, final = 3.65338e-05 4.06298e-08 Final line search alpha, max atom move = 1 4.06298e-08 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20597 | 0.20597 | 0.20597 | 0.0 | 92.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043221 | 0.0043221 | 0.0043221 | 0.0 | 1.93 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.05 Other | | 0.01346 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13417 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13417 -507.92532 -507.92532 -0.010444039 -0.0050999235 -0.0031994858 -0.023032708 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 13417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13417 -507.92532 -507.92532 -0.010444039 -0.0050999235 -0.0031994858 -0.023032708 -507.92532 0 13500 -507.92532 -507.92532 3.6713326e-06 8.644437e-06 -1.3217448e-06 3.6913055e-06 -507.92532 0 13600 -507.92532 -507.92532 -1.6110642e-07 -3.973968e-07 -1.87433e-07 1.0151054e-07 -507.92532 0 13700 -507.92532 -507.92532 -4.2668536e-09 -8.0070569e-09 -5.1743484e-09 3.808445e-10 -507.92532 0 13725 -507.92532 -507.92532 5.0980161e-10 2.5522486e-09 5.8242751e-10 -1.6052713e-09 -507.92532 0 Loop time of 0.718012 on 1 procs for 308 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.92531629 -507.92531629 -507.92531629 Force two-norm initial, final = 2.5756e-05 3.42038e-12 Force max component initial, final = 1.81885e-05 2.01546e-12 Final line search alpha, max atom move = 1 2.01546e-12 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65831 | 0.65831 | 0.65831 | 0.0 | 91.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01396 | 0.01396 | 0.01396 | 0.0 | 1.94 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.06 Other | | 0.04524 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13725 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13725 -507.92532 -507.92532 -0.010549267 -0.0049749793 -0.003389037 -0.023283786 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 13725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13725 -507.92532 -507.92532 -0.010549267 -0.0049749793 -0.003389037 -0.023283786 -507.92532 0 13800 -507.92532 -507.92532 2.3743375e-05 2.4163171e-05 2.4083293e-05 2.2983662e-05 -507.92532 0 13900 -507.92532 -507.92532 9.1357217e-08 -3.3318271e-08 4.281676e-07 -1.2077768e-07 -507.92532 0 14000 -507.92532 -507.92532 4.155764e-09 3.5398132e-09 4.8402423e-09 4.0872364e-09 -507.92532 0 14012 -507.92532 -507.92532 2.6525769e-09 -2.2317356e-09 6.5257043e-09 3.6637619e-09 -507.92532 0 Loop time of 0.670429 on 1 procs for 287 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316303 -507.925316303 -507.925316303 Force two-norm initial, final = 2.59004e-05 6.68166e-12 Force max component initial, final = 1.83868e-05 5.15323e-12 Final line search alpha, max atom move = 1 5.15323e-12 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61453 | 0.61453 | 0.61453 | 0.0 | 91.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013521 | 0.013521 | 0.013521 | 0.0 | 2.02 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.05 Other | | 0.04192 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14012 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14012 -507.92532 -507.92532 0.0052885814 0.0024679414 0.0017183225 0.01167948 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 14012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14012 -507.92532 -507.92532 0.0052885814 0.0024679414 0.0017183225 0.01167948 -507.92532 0 14100 -507.92532 -507.92532 2.1008413e-08 -1.005753e-07 1.3687716e-07 2.6723375e-08 -507.92532 0 14200 -507.92532 -507.92532 -3.4968975e-08 -3.989289e-08 -1.1351481e-08 -5.3662553e-08 -507.92532 0 14223 -507.92532 -507.92532 -8.6155188e-09 -6.5240101e-09 -1.672858e-08 -2.5939668e-09 -507.92532 0 Loop time of 0.480596 on 1 procs for 211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316292 -507.925316292 -507.925316292 Force two-norm initial, final = 1.29715e-05 1.98794e-11 Force max component initial, final = 9.22307e-06 1.32103e-11 Final line search alpha, max atom move = 1 1.32103e-11 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44067 | 0.44067 | 0.44067 | 0.0 | 91.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098412 | 0.0098412 | 0.0098412 | 0.0 | 2.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.05 Other | | 0.02978 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14223 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14223 -507.92532 -507.92532 0.0052605821 0.0025069991 0.0016707253 0.011604022 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 14223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14223 -507.92532 -507.92532 0.0052605821 0.0025069991 0.0016707253 0.011604022 -507.92532 0 14295 -507.92532 -507.92532 -2.0070562e-05 -3.5396088e-05 -2.3984525e-05 -8.3107439e-07 -507.92532 0 Loop time of 0.16468 on 1 procs for 72 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.92531629 -507.92531629 -507.92531629 Force two-norm initial, final = 1.29288e-05 5.88832e-08 Force max component initial, final = 9.16349e-06 2.79516e-08 Final line search alpha, max atom move = 1 2.79516e-08 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15117 | 0.15117 | 0.15117 | 0.0 | 91.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032227 | 0.0032227 | 0.0032227 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.05 Other | | 0.0102 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14295 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14295 -507.92532 -507.92532 0.0052123682 0.0025104097 0.0015991784 0.011527517 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 14295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14295 -507.92532 -507.92532 0.0052123682 0.0025104097 0.0015991784 0.011527517 -507.92532 0 14300 -507.92532 -507.92532 0.015683201 0.015344681 0.015029498 0.016675425 -507.92532 0 14400 -507.92532 -507.92532 6.6700363e-07 3.1703809e-06 8.5610491e-06 -9.7304191e-06 -507.92532 0 14500 -507.92532 -507.92532 -2.7336767e-08 -1.3620971e-08 -3.8057331e-08 -3.0331998e-08 -507.92532 0 14600 -507.92532 -507.92532 6.5371679e-11 -1.2503177e-09 -4.285922e-10 1.8750249e-09 -507.92532 0 14689 -507.92532 -507.92532 -2.5980353e-10 1.5031723e-11 -3.8504408e-11 -7.559379e-10 -507.92532 0 Loop time of 0.930726 on 1 procs for 394 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316295 -507.925316295 -507.925316295 Force two-norm initial, final = 1.28806e-05 1.19093e-12 Force max component initial, final = 9.10307e-06 5.9695e-13 Final line search alpha, max atom move = 1 5.9695e-13 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85314 | 0.85314 | 0.85314 | 0.0 | 91.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018708 | 0.018708 | 0.018708 | 0.0 | 2.01 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.06 Other | | 0.05825 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14689 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14689 -507.92532 -507.92532 -0.0026127075 -0.0012777448 -0.00080563105 -0.0057547466 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 14689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14689 -507.92532 -507.92532 -0.0026127075 -0.0012777448 -0.00080563105 -0.0057547466 -507.92532 0 14700 -507.92532 -507.92532 5.8663745e-06 2.2253687e-05 2.4302906e-05 -2.895747e-05 -507.92532 0 14800 -507.92532 -507.92532 3.6966502e-08 1.2963142e-07 1.5485547e-07 -1.7358739e-07 -507.92532 0 14900 -507.92532 -507.92532 5.7734397e-09 -4.3396067e-09 4.7798738e-09 1.6880052e-08 -507.92532 0 14920 -507.92532 -507.92532 1.0300232e-08 9.9447682e-09 1.5922937e-08 5.0329917e-09 -507.92532 0 Loop time of 0.536753 on 1 procs for 231 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -507.925316291 -507.925316291 -507.925316291 Force two-norm initial, final = 6.43782e-06 1.87111e-11 Force max component initial, final = 4.54442e-06 1.25741e-11 Final line search alpha, max atom move = 1 1.25741e-11 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49268 | 0.49268 | 0.49268 | 0.0 | 91.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010432 | 0.010432 | 0.010432 | 0.0 | 1.94 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.06 Other | | 0.03326 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14920 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.417 | 3.417 | 3.417 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14920 -507.92532 -507.92532 -0.0026197448 -0.0012680565 -0.00081751119 -0.0057736667 -507.92532 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: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 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 : 14920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14920 -507.92532 -507.92532 -0.0026197448 -0.0012680565 -0.00081751119 -0.0057736667 -507.92532 0 15000 -507.92532 -507.92532 1.7896979e-06 5.7050515e-06 -2.0948286e-06 1.7588707e-06 -507.92532 0 15100 -507.92532 -507.92532 -6.2422823e-10 1.4755319e-09 -1.3457871e-10 -3.2136378e-09 -507.92532 0 15149 -507.92532 -507.92532 -2.9651818e-09 -4.9232408e-09 8.5688345e-10 -4.8291881e-09 -507.92532 0 Loop time of 0.506116 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 = -507.92531629 -507.92531629 -507.92531629 Force two-norm initial, final = 6.44842e-06 6.71132e-12 Force max component initial, final = 4.55936e-06 3.88779e-12 Final line search alpha, max atom move = 1 3.88779e-12 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46495 | 0.46495 | 0.46495 | 0.0 | 91.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098791 | 0.0098791 | 0.0098791 | 0.0 | 1.95 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.05 Other | | 0.03096 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37314 ave 37314 max 37314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37314 Ave neighs/atom = 321.672 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:35 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 ***********************************************************